************************************************************************ *************** 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 17:13:42 2019 Host name : nazare079.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 2.800 ******************************************************************* *********** 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 0.75515130 Isotope 1 3 : 0.00000000 0.00000000 -2.04484870 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 -2.0448487008 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.248934 0.000000 1.000000 0.000000 IC 11.248934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44926.84 MHz ( 1.498598 cm-1) @ Nuclear repulsion energy : 9.642857142857 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 0.66181559 1.68216733 5.61110625 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 1.01 seconds Total CPU time used in HERMIT: 1.05 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383141 -2.508778 -1.594290 -0.715032 -0.181391 -0.106568 Huckel EWMO eigenvalues for symmetry : 2 -0.736844 -0.123156 Huckel EWMO eigenvalues for symmetry : 3 -0.736844 -0.123156 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:13:43 2019 Host name : nazare079.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 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.872181892 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974583 @ MULPOP Li 0.86; F -0.86; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.954980769 8.79D-01 -8.28D-02 4 1 1 0 Virial theorem: -V/T = 2.013801 @ MULPOP Li 0.46; F -0.46; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.978185503 8.70D-02 -2.32D-02 4 1 1 0 Virial theorem: -V/T = 2.000270 @ MULPOP Li 0.50; F -0.50; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.979138562 2.33D-02 -9.53D-04 4 1 1 0 Virial theorem: -V/T = 1.999406 @ MULPOP Li 0.50; F -0.50; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.979225561 4.35D-03 -8.70D-05 4 1 1 0 Virial theorem: -V/T = 1.999577 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 6 -106.979231118 8.59D-04 -5.56D-06 4 1 1 0 Virial theorem: -V/T = 1.999593 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -106.979231318 1.69D-04 -2.00D-07 4 1 1 0 Virial theorem: -V/T = 1.999592 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 8 -106.979231323 3.89D-05 -5.14D-09 4 1 1 0 Virial theorem: -V/T = 1.999594 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 9 -106.979231324 4.57D-06 -1.68D-10 4 1 1 0 Virial theorem: -V/T = 1.999593 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 10 -106.979231324 9.99D-07 -2.98D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.979231323509 9.99D-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 -26.11650562 -2.42199066 -1.38727521 -0.50873376 -0.00173968 0.06240923 0.10650043 0.18702841 0.23051175 0.31242538 0.37947636 0.54631609 0.72722105 0.75898707 0.77292726 0.94156269 1.11610008 1.30230884 1.44389372 2.12542236 2.52893639 3.14513451 4.01335220 4.48600140 2 B1 -0.48341902 0.03872535 0.13457314 0.27749877 0.38405921 0.72282011 0.75905417 0.93708485 0.95697303 1.26429322 2.76098922 4.33679485 7.54423175 7.54951273 9.18018123 9.42646672 3 B2 -0.48341902 0.03872535 0.13457314 0.27749877 0.38405921 0.72282011 0.75905417 0.93708485 0.95697303 1.26429322 2.76098922 4.33679485 7.54423175 7.54951273 9.18018123 9.42646672 4 A2 0.23051175 0.72722105 0.77292726 2.52893639 7.54929356 9.09742150 E(LUMO) : -0.00173968 au (symmetry 1) - E(HOMO) : -0.48341902 au (symmetry 2) ------------------------------------------ gap : 0.48167934 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.590 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.979231323509 @ Nuclear repulsion: 9.642857142857 @ Electronic energy: -116.622088466366 @ Final gradient norm: 0.000000998941 Date and time (Linux) : Wed Oct 9 17:13:43 2019 Host name : nazare079.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 0.0002 0.9932 -0.0556 -0.0234 -0.0290 -0.0030 -0.0594 2 Li :s 0.0010 -0.0075 0.1948 0.5427 0.2781 0.2660 -0.8770 3 Li :s 0.0020 -0.0212 -0.0176 -0.0792 -0.4504 -0.1265 -1.1890 4 Li :s -0.0004 0.0020 -0.0956 -0.2868 1.0778 0.4056 2.8557 5 Li :pz 0.0051 -0.1529 0.2619 0.7994 -0.2558 0.2716 0.5984 6 Li :pz -0.0028 0.0832 -0.1278 -0.4512 0.0121 -1.0093 0.3689 7 Li :pz -0.0019 0.0581 -0.1017 -0.3120 -0.3252 1.2207 -0.5818 8 Li :dxx -0.0002 0.0038 -0.0117 -0.0274 0.0221 -0.0138 0.0584 9 Li :dyy -0.0002 0.0038 -0.0117 -0.0274 0.0221 -0.0138 0.0584 10 Li :dzz 0.0005 -0.0111 0.0119 0.0368 0.0254 0.0482 0.1117 11 Li :dxx -0.0003 0.0026 -0.0094 -0.0148 -0.0693 0.0229 -0.2472 12 Li :dyy -0.0003 0.0026 -0.0094 -0.0148 -0.0693 0.0229 -0.2472 13 Li :dzz -0.0001 0.0045 -0.0079 -0.0518 -0.0328 -0.1308 -0.4475 14 Li :fxxz 0.0000 0.0027 -0.0048 -0.0108 -0.0028 0.0305 -0.0110 15 Li :fyyz 0.0000 0.0027 -0.0048 -0.0108 -0.0028 0.0305 -0.0110 16 Li :fzzz 0.0002 -0.0011 0.0016 0.0017 0.0001 0.0330 -0.0106 17 F :s 0.9947 -0.0012 -0.0096 -0.0016 -0.0006 0.0024 0.0023 18 F :s -0.0182 0.0314 0.9361 -0.0705 -0.0266 -0.0485 -0.0098 19 F :s 0.0069 -0.0056 0.0064 0.0163 0.0029 -0.0088 -0.0048 20 F :s -0.0029 0.0526 -0.0346 -0.1873 -0.0374 -0.0442 -0.0338 21 F :pz -0.0006 -0.0183 -0.0256 -0.9203 0.0204 -0.0060 -0.0267 22 F :pz -0.0002 -0.0018 -0.0210 -0.0128 -0.0028 -0.0205 -0.0030 23 F :pz 0.0012 -0.0130 0.0145 0.0040 0.0091 0.0581 0.0633 29 F :dzz 0.0029 -0.0019 0.0097 0.0211 0.0016 -0.0050 -0.0044 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0768 -0.0000 0.0444 0.1299 -0.1468 -0.0000 0.0091 2 Li :s 0.7909 -0.0000 -0.1070 -0.2741 -0.0136 -0.0000 -0.0739 3 Li :s 0.4913 0.0000 0.0468 0.3126 0.6060 0.0000 0.1698 4 Li :s -1.5355 0.0000 0.2122 -1.7718 0.9521 0.0000 -0.1867 5 Li :pz -0.9612 0.0000 1.7122 1.3208 3.1007 -0.0000 1.0204 6 Li :pz 1.9891 -0.0000 -2.7857 -1.3659 -3.0433 0.0000 0.1001 7 Li :pz -0.4045 -0.0000 -0.0075 -0.2706 -0.7570 0.0000 -0.5823 8 Li :dxx -0.0727 -0.1212 -0.1360 -0.1273 0.3337 -0.5980 0.0958 9 Li :dyy -0.0727 0.1212 -0.1360 -0.1273 0.3337 0.5980 0.0958 10 Li :dzz -0.0604 0.0000 0.2013 -0.4510 0.0095 -0.0000 -0.1567 11 Li :dxx 0.3933 0.5816 0.2347 0.5626 -0.5869 0.3865 -0.0720 12 Li :dyy 0.3933 -0.5816 0.2347 0.5626 -0.5869 -0.3865 -0.0720 13 Li :dzz -0.2072 0.0000 -0.7582 0.9131 -0.1395 -0.0000 0.4137 14 Li :fxxz -0.0794 -0.0240 0.0702 0.1101 0.1738 0.2886 -0.4887 15 Li :fyyz -0.0794 0.0240 0.0702 0.1101 0.1738 -0.2886 -0.4887 16 Li :fzzz -0.0964 0.0000 0.1264 0.0662 0.2720 -0.0000 0.2299 17 F :s -0.0031 -0.0000 0.0238 -0.0119 0.0106 -0.0000 0.0265 18 F :s -0.0951 0.0000 0.2593 -0.1284 -0.1343 -0.0000 0.1247 19 F :s -0.0404 -0.0000 -0.1085 0.0157 0.0830 -0.0000 -0.0193 20 F :s 0.3461 -0.0000 0.5119 0.0705 -1.2283 0.0000 -0.8543 21 F :pz 0.0702 -0.0000 0.1539 -0.0034 0.2833 0.0000 -0.2113 22 F :pz 0.0689 0.0000 -0.1439 0.0322 -0.1771 -0.0000 0.0367 23 F :pz -0.0474 -0.0000 0.3770 -0.2614 0.3353 -0.0000 -0.0372 24 F :dxx -0.0039 0.0003 -0.0125 0.0032 0.0071 0.0015 -0.0045 25 F :dyy -0.0039 -0.0003 -0.0125 0.0032 0.0071 -0.0015 -0.0045 26 F :dzz -0.0025 -0.0000 -0.0114 0.0010 0.0040 -0.0000 -0.0038 27 F :dxx -0.0250 0.0039 -0.0795 0.0076 0.0623 -0.0044 -0.0155 28 F :dyy -0.0250 -0.0039 -0.0795 0.0076 0.0623 0.0044 -0.0155 29 F :dzz -0.0414 -0.0000 -0.0797 0.0183 0.0835 -0.0000 0.0001 30 F :fxxz -0.0053 -0.0004 0.0097 -0.0022 0.0123 0.0006 -0.0020 31 F :fyyz -0.0053 0.0004 0.0097 -0.0022 0.0123 -0.0006 -0.0020 32 F :fzzz -0.0045 -0.0000 0.0098 -0.0020 0.0124 0.0000 -0.0022 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2993 -0.2536 0.1488 0.1326 3.6798 -0.2268 -0.0000 2 Li :px 0.0992 0.5137 1.6759 -0.9214 -3.9234 0.2086 0.0000 3 Li :px 0.1204 -1.1028 -1.1267 0.2755 -0.7154 0.0619 -0.0000 4 Li :dxz -0.0242 -0.0190 0.0300 0.2421 -0.1949 -1.0067 0.0000 5 Li :dxz -0.0331 0.1354 -0.3664 -1.1764 0.2625 0.7384 -0.0000 6 Li :fxxx 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 0.2041 7 Li :fxyy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 -0.6124 8 Li :fxzz -0.0066 -0.0140 -0.0613 0.0624 0.1863 0.4753 -0.0000 9 F :px -0.9077 0.0672 -0.1134 0.2835 -0.1534 0.0329 0.0000 10 F :px -0.0017 0.0094 -0.0037 -0.1760 0.0448 -0.0284 -0.0000 11 F :px -0.0475 -0.0003 -0.0075 0.2277 -0.1064 -0.1874 0.0000 13 F :dxz 0.0129 -0.0011 -0.0002 0.0092 -0.0178 0.0304 0.0000 14 F :fxxx -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 0.0001 15 F :fxyy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 -0.0003 16 F :fxzz -0.0012 -0.0007 -0.0000 0.0132 -0.0021 0.0026 -0.0000 Orbital 8 9 10 11 1 Li :px -3.9113 4.4435 -1.2937 -2.0901 2 Li :px 1.4296 -0.9819 0.5551 1.1344 3 Li :px 1.6794 -2.0872 0.5306 0.7886 4 Li :dxz -1.1646 -0.7375 -0.6202 -0.8290 5 Li :dxz 0.2356 0.1176 -0.4625 0.1081 6 Li :fxxx 0.3178 -0.3160 0.0259 0.0635 7 Li :fxyy 0.3178 -0.3160 0.0259 0.0635 8 Li :fxzz -0.5140 -0.8143 -0.5177 -0.3354 9 F :px 0.2905 0.1529 -0.1958 -0.2572 10 F :px 0.0422 0.0200 -1.5675 0.1079 11 F :px 0.8579 0.6199 2.6324 1.1192 12 F :dxz 0.0186 0.0087 0.0091 0.0042 13 F :dxz -0.0271 -0.0454 0.0459 -1.1170 14 F :fxxx -0.0045 -0.0028 0.1054 -0.0148 15 F :fxyy -0.0045 -0.0028 0.1054 -0.0148 16 F :fxzz -0.0036 -0.0007 0.1055 -0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2993 -0.2536 0.1488 0.1326 3.6798 -0.2268 -0.0000 2 Li :py 0.0992 0.5137 1.6759 -0.9214 -3.9234 0.2086 0.0000 3 Li :py 0.1204 -1.1028 -1.1267 0.2755 -0.7154 0.0619 -0.0000 4 Li :dyz -0.0242 -0.0190 0.0300 0.2421 -0.1949 -1.0067 0.0000 5 Li :dyz -0.0331 0.1354 -0.3664 -1.1764 0.2625 0.7384 -0.0000 6 Li :fxxy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 -0.6124 7 Li :fyyy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 0.2041 8 Li :fyzz -0.0066 -0.0140 -0.0613 0.0624 0.1863 0.4753 -0.0000 9 F :py -0.9077 0.0672 -0.1134 0.2835 -0.1534 0.0329 0.0000 10 F :py -0.0017 0.0094 -0.0037 -0.1760 0.0448 -0.0284 -0.0000 11 F :py -0.0475 -0.0003 -0.0075 0.2277 -0.1064 -0.1874 0.0000 13 F :dyz 0.0129 -0.0011 -0.0002 0.0092 -0.0178 0.0304 0.0000 14 F :fxxy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 -0.0003 15 F :fyyy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 0.0001 16 F :fyzz -0.0012 -0.0007 -0.0000 0.0132 -0.0021 0.0026 -0.0000 Orbital 8 9 10 11 1 Li :py -3.9113 4.4435 -1.2937 -2.0901 2 Li :py 1.4296 -0.9819 0.5551 1.1344 3 Li :py 1.6794 -2.0872 0.5306 0.7886 4 Li :dyz -1.1646 -0.7375 -0.6202 -0.8290 5 Li :dyz 0.2356 0.1176 -0.4625 0.1081 6 Li :fxxy 0.3178 -0.3160 0.0259 0.0635 7 Li :fyyy 0.3178 -0.3160 0.0259 0.0635 8 Li :fyzz -0.5140 -0.8143 -0.5177 -0.3354 9 F :py 0.2905 0.1529 -0.1958 -0.2572 10 F :py 0.0422 0.0200 -1.5675 0.1079 11 F :py 0.8579 0.6199 2.6324 1.1192 12 F :dyz 0.0186 0.0087 0.0091 0.0042 13 F :dyz -0.0271 -0.0454 0.0459 -1.1170 14 F :fxxy -0.0045 -0.0028 0.1054 -0.0148 15 F :fyyy -0.0045 -0.0028 0.1054 -0.0148 16 F :fyzz -0.0036 -0.0007 0.1055 -0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2424 1.1960 0.8276 -0.1656 0.0459 0.0576 2 Li :dxy 1.1632 -0.7730 -0.4784 0.0345 -0.0264 -0.0094 3 Li :fxyz -0.0480 -0.5771 0.8139 -0.2513 0.0327 0.0907 4 F :dxy 0.0006 -0.0031 0.0098 -0.0103 -0.0242 1.1654 5 F :dxy 0.0078 0.0088 0.0106 1.0418 0.0019 -0.6100 6 F :fxyz -0.0008 -0.0012 0.0005 -0.0012 1.0008 0.0256 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 17:13:43 2019 Host name : nazare079.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 -26.1165 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4220 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 : -107.2585843785281838 Iter. 1: Coupled cluster CC2 energy : -107.2584076629418490 Iter. 2: Coupled cluster CC2 energy : -107.2616234308369485 Iter. 3: Coupled cluster CC2 energy : -107.2627872838804279 Iter. 4: Coupled cluster CC2 energy : -107.2626597179415739 Iter. 5: Coupled cluster CC2 energy : -107.2626407167041975 Iter. 6: Coupled cluster CC2 energy : -107.2626729659561846 Iter. 7: Coupled cluster CC2 energy : -107.2626760707803726 Iter. 8: Coupled cluster CC2 energy : -107.2626743614273011 Iter. 9: Coupled cluster CC2 energy : -107.2626744406514234 Iter. 10: Coupled cluster CC2 energy : -107.2626743554501303 Iter. 11: Coupled cluster CC2 energy : -107.2626743458414040 CC2 energy converged to within 0.10D-07 is -107.262674345841 Final 2-norm of the CC vector function: 7.67424203D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9792313235 Total MP2 energy: -107.2585843785 Total CC2 energy: -107.2626743458 +--------------------------------------------+ ! 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. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2252790961 6.1301560392 2 0.2824344463 7.6854322313 3 0.2885508143 7.8518670720 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.037395249714905 @@ 1 2 -106.980239899582244 @@ 1 3 -106.974123531540684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1088 % Double Excitation Contribution : 7.8912 % ||T1||/||T2|| : 3.4165 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 | | 0.864336 | | 1 1 | 2 2 | 30 | | 0.307340 | | 1 1 | 3 2 | 31 | | -0.202497 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.062455 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063127 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.081631 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.057986 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063127 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.081631 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.057986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5618 % Double Excitation Contribution : 7.4382 % ||T1||/||T2|| : 3.5276 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 | | -0.602975 | | 2 2 | 2 1 | 58 | | 0.289723 | | 3 3 | 1 1 | 72 | | 0.602975 | | 3 3 | 2 1 | 73 | | -0.289723 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064715 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.068925 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064715 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.068925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192418 Printed all double excitations greater than 0.054546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4189 % Double Excitation Contribution : 8.5811 % ||T1||/||T2|| : 3.2640 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 | | 0.625155 | | 2 2 | 2 1 | 58 | | -0.245403 | | 3 3 | 1 1 | 72 | | 0.625155 | | 3 3 | 2 1 | 73 | | -0.245403 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064980 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.070354 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.068926 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.060448 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.060448 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064980 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.191226 Printed all double excitations greater than 0.058587 -------------------------- 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. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2243450886 6.1047404021 2 0.2772792465 7.5451521112 3 0.2810008315 7.6464215883 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.038329257218194 @@ 1 2 -106.985395099294905 @@ 1 3 -106.981673514376283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8346 % Double Excitation Contribution (+/-): 1.1593 % / 2.0061 % ||T1||/||T2|| : 5.5310 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 | | 0.880240 | | 1 1 | 2 2 | 30 | | 0.320550 | | 1 1 | 3 2 | 31 | | -0.205537 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.037856 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.041507 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.037856 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.041507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4761 % Double Excitation Contribution (+/-): 1.0266 % / 1.4973 % ||T1||/||T2|| : 6.2146 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 | | 0.597844 | | 2 2 | 2 1 | 58 | | -0.317225 | | 3 3 | 1 1 | 72 | | 0.597844 | | 3 3 | 2 1 | 73 | | -0.317225 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.007051 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007884 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006866 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008610 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.011277 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012726 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.013162 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.012604 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013562 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.016284 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016866 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008538 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008786 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009995 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010405 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.009503 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.010153 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.012030 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.012865 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.013382 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.014311 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.007073 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007506 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.007051 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007884 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006866 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008610 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.011277 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.012726 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.013162 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012604 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013562 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.016284 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016866 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008538 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.008786 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009995 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010405 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009503 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010153 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.012030 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.012865 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.013382 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.014311 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.007073 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007506 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.015350 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.030156 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015569 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015445 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007466 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023264 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011945 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007192 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008561 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011199 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.029422 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025359 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.013282 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027113 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026190 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.014131 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.013424 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011808 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013404 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006735 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.018162 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.020383 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025359 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.013282 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018365 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.013202 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010334 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009055 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007417 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007906 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009712 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027113 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.026190 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.013202 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010334 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006522 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.014131 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013424 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009055 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011808 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013404 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007417 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006735 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.018162 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.020383 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007906 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009712 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.015350 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.030156 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015569 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015445 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007466 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023264 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011945 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007192 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008561 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011199 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006437 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007045 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007045 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006437 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007045 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.006355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3245 % Double Excitation Contribution (+/-): 0.7834 % / 1.8921 % ||T1||/||T2|| : 6.0313 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 | | 0.611138 | | 2 2 | 2 1 | 58 | | -0.304292 | | 3 3 | 1 1 | 72 | | -0.611138 | | 3 3 | 2 1 | 73 | | 0.304292 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.033030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032714 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173441164 5.9142342574 2 0.2915075614 7.9323242525 3 0.2996466876 8.1538011424 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.045330229432381 @@ 2 2 -106.971166784471947 @@ 2 3 -106.963027658282456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0411 % Double Excitation Contribution : 7.9589 % ||T1||/||T2|| : 3.4007 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 | | 0.863007 | | 1 2 | 2 1 | 32 | | 0.311764 | | 1 2 | 3 1 | 33 | | -0.192874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074945 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.091701 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064902 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062672 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.079567 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.056943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.191876 Printed all double excitations greater than 0.056423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2260 % Double Excitation Contribution : 7.7740 % ||T1||/||T2|| : 3.4443 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 | | 0.851049 | | 2 1 | 2 2 | 17 | | -0.410085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062024 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.083844 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.058235 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059463 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.082272 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.058156 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.058705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192069 Printed all double excitations greater than 0.055764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3736 % Double Excitation Contribution : 7.6264 % ||T1||/||T2|| : 3.4803 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 | | -0.258009 | | 1 2 | 2 1 | 32 | | 0.809298 | | 1 2 | 3 1 | 33 | | 0.360237 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.060735 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.090760 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064036 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.076642 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.056498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.192222 Printed all double excitations greater than 0.055232 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2167868528 5.8990703419 2 0.2904525060 7.9036147356 3 0.2971768289 8.0865928692 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.045887493089225 @@ 2 2 -106.972221839839293 @@ 2 3 -106.965497516952169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1165 % Double Excitation Contribution (+/-): 0.9128 % / 1.9707 % ||T1||/||T2|| : 5.8035 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 | | 0.879690 | | 1 2 | 2 1 | 32 | | 0.331058 | | 1 2 | 4 1 | 34 | | 0.199260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034321 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.045952 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037219 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.040502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9971 % Double Excitation Contribution (+/-): 1.0450 % / 1.9578 % ||T1||/||T2|| : 5.6835 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 | | 0.865199 | | 2 1 | 2 2 | 17 | | -0.429829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037329 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042094 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038286 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2008 % Double Excitation Contribution (+/-): 0.8873 % / 1.9119 % ||T1||/||T2|| : 5.8928 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 | | -0.283145 | | 1 2 | 2 1 | 32 | | 0.812185 | | 1 2 | 3 1 | 33 | | 0.369861 | | 1 2 | 4 1 | 34 | | 0.208332 | | 1 2 | 6 1 | 36 | | -0.202297 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042087 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.033926 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033462 ******************************************************************************* -------------------------- 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. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173441164 5.9142342574 2 0.2915075614 7.9323242525 3 0.2996466876 8.1538011424 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.045330229432381 @@ 3 2 -106.971166784471947 @@ 3 3 -106.963027658282471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0411 % Double Excitation Contribution : 7.9589 % ||T1||/||T2|| : 3.4007 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 | | 0.863007 | | 1 3 | 2 1 | 38 | | 0.311764 | | 1 3 | 3 1 | 39 | | -0.192874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062672 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.079567 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.056943 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074945 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.091701 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.191876 Printed all double excitations greater than 0.056423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2260 % Double Excitation Contribution : 7.7740 % ||T1||/||T2|| : 3.4443 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 | | 0.851049 | | 3 1 | 2 2 | 17 | | -0.410085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059463 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.082272 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.058156 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062024 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.083844 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.058235 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.058705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192069 Printed all double excitations greater than 0.055764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3736 % Double Excitation Contribution : 7.6264 % ||T1||/||T2|| : 3.4803 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 | | -0.258009 | | 1 3 | 2 1 | 38 | | 0.809298 | | 1 3 | 3 1 | 39 | | 0.360237 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.076642 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.056498 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.060735 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.090760 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.192222 Printed all double excitations greater than 0.055232 ******************************************************************************* -------------------------- 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. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2167868528 5.8990703419 2 0.2904525060 7.9036147356 3 0.2971768289 8.0865928692 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.045887493089239 @@ 3 2 -106.972221839839293 @@ 3 3 -106.965497516952169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1165 % Double Excitation Contribution (+/-): 0.9128 % / 1.9707 % ||T1||/||T2|| : 5.8035 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 | | 0.879690 | | 1 3 | 2 1 | 38 | | 0.331058 | | 1 3 | 4 1 | 40 | | 0.199260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.040502 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034321 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.045952 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9971 % Double Excitation Contribution (+/-): 1.0450 % / 1.9578 % ||T1||/||T2|| : 5.6835 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 | | 0.865199 | | 3 1 | 2 2 | 17 | | -0.429829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041726 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037329 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042094 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.038286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2008 % Double Excitation Contribution (+/-): 0.8873 % / 1.9119 % ||T1||/||T2|| : 5.8928 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 | | -0.283145 | | 1 3 | 2 1 | 38 | | 0.812185 | | 1 3 | 3 1 | 39 | | 0.369861 | | 1 3 | 4 1 | 40 | | 0.208332 | | 1 3 | 6 1 | 42 | | -0.202297 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038268 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042087 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.033926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033462 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2824341636 7.6854245395 2 0.2837055533 7.7200208128 3 0.3586125285 9.7583432958 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.980240182250725 @@ 4 2 -106.978968792561332 @@ 4 3 -106.904061817330742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1657 % Double Excitation Contribution : 7.8343 % ||T1||/||T2|| : 3.4299 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 | | 0.601733 | | 2 3 | 2 1 | 29 | | -0.289132 | | 3 2 | 1 1 | 13 | | 0.601631 | | 3 2 | 2 1 | 14 | | -0.289081 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.057919 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065251 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.065262 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.057928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192006 Printed all double excitations greater than 0.055980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4310 % Double Excitation Contribution : 7.5690 % ||T1||/||T2|| : 3.4945 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 | | -0.604204 | | 2 3 | 2 1 | 29 | | 0.286476 | | 3 2 | 1 1 | 13 | | 0.604325 | | 3 2 | 2 1 | 14 | | -0.286532 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058055 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065022 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.065008 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.058042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.192282 Printed all double excitations greater than 0.055024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0024 % Double Excitation Contribution : 7.9976 % ||T1||/||T2|| : 3.3917 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 | | 0.297173 | | 2 3 | 2 1 | 29 | | 0.590601 | | 3 2 | 1 1 | 13 | | 0.297316 | | 3 2 | 2 1 | 14 | | 0.590882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.061673 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.061642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191836 Printed all double excitations greater than 0.056560 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2810031894 7.6464857520 2 0.2834022653 7.7117679282 3 0.3577673554 9.7353449665 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.981671156405255 @@ 4 2 -106.979272080497680 @@ 4 3 -106.904906990406189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3245 % Double Excitation Contribution (+/-): 0.7834 % / 1.8921 % ||T1||/||T2|| : 6.0313 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 | | 0.611217 | | 2 3 | 2 1 | 29 | | -0.304299 | | 3 2 | 1 1 | 13 | | 0.611093 | | 3 2 | 2 1 | 14 | | -0.304236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006587 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006589 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007009 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007198 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007199 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007011 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.015445 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007369 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023390 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015516 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013657 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008698 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.007767 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010200 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012798 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013760 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012883 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014126 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.016546 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017466 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010220 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010729 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009745 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010442 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.012348 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.013213 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013728 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014683 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013145 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020862 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.025580 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028900 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012979 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.014858 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012873 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013498 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006709 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006895 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.019567 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.020553 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008052 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008693 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006824 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007250 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009467 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009714 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012068 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008084 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.006903 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006893 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008763 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008819 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.007184 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008185 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007106 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008829 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.011591 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.007183 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008183 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007105 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008827 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011589 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017532 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023551 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032616 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.016995 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010291 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012801 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013762 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012886 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014129 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.016550 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.017470 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010222 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010732 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009747 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010444 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.012351 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.013216 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023555 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032623 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.016998 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.015448 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007371 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023394 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008054 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008695 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010294 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013661 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008700 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.007769 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010202 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.013731 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.014686 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015519 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006825 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007252 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020866 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028907 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.014861 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013501 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006896 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.020557 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017535 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013149 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009469 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012072 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008086 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006894 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008820 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.025585 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009717 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012982 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.012876 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.006904 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006711 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.019571 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.006543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1887 % Double Excitation Contribution (+/-): 0.8137 % / 1.9976 % ||T1||/||T2|| : 5.8797 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 | | -0.618957 | | 2 3 | 2 1 | 29 | | 0.294504 | | 3 2 | 1 1 | 13 | | 0.619088 | | 3 2 | 2 1 | 14 | | -0.294564 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007117 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007117 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007115 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007115 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.015714 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007494 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023780 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.016155 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013706 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008746 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.007603 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009925 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013033 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013997 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013106 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014378 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.016820 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017744 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010392 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010906 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009889 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010600 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.012552 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.013429 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013939 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014909 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013798 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021519 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.026592 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029514 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013433 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015101 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.013226 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013598 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006978 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006982 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.019990 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.020788 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007864 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008470 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007050 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009808 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009872 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011856 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008099 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.006988 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008621 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008433 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.007293 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008311 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007214 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.008959 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.011766 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.007295 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008313 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007215 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008961 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011768 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.020253 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024997 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033504 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.017460 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009208 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011381 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013030 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013994 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013103 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014375 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016816 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017740 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.010390 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010904 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009887 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010598 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.012549 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.013427 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024992 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033496 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017456 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.015711 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007493 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023776 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007862 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008469 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009208 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011379 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013704 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.008744 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.007602 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.009923 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.013936 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.014906 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.016153 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007049 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021515 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.029507 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015098 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.013595 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.006981 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.020784 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.020251 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013795 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009806 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011853 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008098 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008432 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.026586 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.009870 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013429 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.013224 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006987 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.006977 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.019986 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.006707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0413 % Double Excitation Contribution (+/-): 0.9223 % / 2.0364 % ||T1||/||T2|| : 5.7271 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 | | 0.316248 | | 2 3 | 2 1 | 29 | | 0.598609 | | 3 2 | 1 1 | 13 | | 0.316416 | | 3 2 | 2 1 | 14 | | 0.598937 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007025 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007020 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008114 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013493 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009295 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.030970 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.016867 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015424 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022306 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007512 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007730 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008182 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008883 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008921 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009278 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007316 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007819 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007292 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007865 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025557 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012987 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016530 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017371 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009041 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.007540 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007051 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010942 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012012 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.011984 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.013372 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011959 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013058 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.016178 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.017441 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009628 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.010105 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.009986 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.010765 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.011684 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.012510 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.013737 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.014689 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016818 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019387 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.024662 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.027336 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.010290 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.015143 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012970 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013606 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.018522 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019555 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010584 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014865 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019577 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009004 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | 0.006897 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007889 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006968 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008607 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011292 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018748 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021782 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.007508 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.007726 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008178 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008879 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008917 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009274 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007312 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007814 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014857 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019567 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009000 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008110 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013485 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.011977 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.013364 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011952 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.013049 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.016167 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.017430 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009622 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.010099 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.009980 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.010759 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018744 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021771 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.030950 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.016855 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015415 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022295 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007288 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007860 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009288 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | 0.006893 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007885 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006964 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008603 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011286 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.011678 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.012504 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.013731 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.014682 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012979 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017363 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007537 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007047 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012005 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010576 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025545 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016813 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019378 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.027319 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.015132 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013599 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019546 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016522 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.024645 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009037 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.010283 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012962 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010935 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.018513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.006880 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 : -107.2626743458414040 Iter. 1: Coupled cluster CCSD energy : -107.2514529991930630 Iter. 2: Coupled cluster CCSD energy : -107.2544854745564322 Iter. 3: Coupled cluster CCSD energy : -107.2561167777291899 Iter. 4: Coupled cluster CCSD energy : -107.2559623195680132 Iter. 5: Coupled cluster CCSD energy : -107.2559127313027858 Iter. 6: Coupled cluster CCSD energy : -107.2559016626373847 Iter. 7: Coupled cluster CCSD energy : -107.2558928389305919 Iter. 8: Coupled cluster CCSD energy : -107.2558881841797813 Iter. 9: Coupled cluster CCSD energy : -107.2558887080423204 Iter. 10: Coupled cluster CCSD energy : -107.2558887466018263 Iter. 11: Coupled cluster CCSD energy : -107.2558888381011855 Iter. 12: Coupled cluster CCSD energy : -107.2558888515286100 Iter. 13: Coupled cluster CCSD energy : -107.2558888324743833 Iter. 14: Coupled cluster CCSD energy : -107.2558888182671666 Iter. 15: Coupled cluster CCSD energy : -107.2558888157284258 CCSD energy converged to within 0.10D-07 is -107.255888815728 Final 2-norm of the CC vector function: 6.89057878D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9792313235 Total RSTAR energy: -107.2626743458 Total CCSD energy: -107.2558888157 +--------------------------------------------+ ! 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 0.2655663270 7.2264273572 2 0.3127343899 8.5099356379 3 0.3291958685 8.9578752586 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.990322488730314 @@ 1 2 -106.943154425878078 @@ 1 3 -106.926692947207940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3709 % Double Excitation Contribution : 4.6291 % ||T1||/||T2|| : 4.5390 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 | | 0.855954 | | 1 1 | 2 2 | 30 | | 0.349088 | | 1 1 | 3 2 | 31 | | -0.204297 | | 1 1 | 4 2 | 32 | | 0.208780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.047165 | | 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | 0.045057 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.052211 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.046939 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.052211 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.046939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2823 % Double Excitation Contribution : 4.7177 % ||T1||/||T2|| : 4.4941 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 | | -0.579976 | | 2 2 | 2 1 | 58 | | 0.334797 | | 3 3 | 1 1 | 72 | | 0.579976 | | 3 3 | 2 1 | 73 | | -0.334797 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.050043 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.050043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1237 % Double Excitation Contribution : 4.8763 % ||T1||/||T2|| : 4.4167 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 | | 0.630390 | | 2 2 | 2 1 | 58 | | -0.257300 | | 3 3 | 1 1 | 72 | | 0.630390 | | 3 3 | 2 1 | 73 | | -0.257300 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.050650 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.045580 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.050650 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.045580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195063 Printed all double excitations greater than 0.044165 -------------------------- 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 0.2632619661 7.1637225078 2 0.3034924184 8.2584488020 3 0.3093937663 8.4190326460 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.992626849615320 @@ 1 2 -106.952396397326240 @@ 1 3 -106.946495049463934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3639 % Double Excitation Contribution (+/-): 0.4839 % / 1.1522 % ||T1||/||T2|| : 7.7538 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 | | 0.856596 | | 1 1 | 2 2 | 30 | | 0.360406 | | 1 1 | 3 2 | 31 | | -0.204620 | | 1 1 | 4 2 | 32 | | 0.231151 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.026216 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.026216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6155 % Double Excitation Contribution (+/-): 0.4969 % / 0.8875 % ||T1||/||T2|| : 8.4398 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 | | 0.557152 | | 2 2 | 2 1 | 58 | | -0.359976 | | 3 3 | 1 1 | 72 | | 0.557152 | | 3 3 | 2 1 | 73 | | -0.359976 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006008 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005485 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005615 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008968 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005565 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.006680 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.007428 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005071 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.006835 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.007601 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010064 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011191 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007131 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007780 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006456 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007368 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006052 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007006 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005114 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007970 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009436 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.005512 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008989 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010716 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006333 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007330 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006008 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005485 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005615 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008968 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005565 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006680 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.007428 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005071 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.006835 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007601 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010064 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011191 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007131 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007780 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.006456 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.007368 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.006052 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007006 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.005114 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007970 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009436 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.005512 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008989 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010716 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006333 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007330 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.007780 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018628 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.010391 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013050 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006345 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019986 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009374 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.005634 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008609 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011941 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005813 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.014072 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014347 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.006211 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.016672 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.014775 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.009356 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008090 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008622 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009857 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.004944 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012805 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015176 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014347 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.006211 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.013324 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011817 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007378 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.008087 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006388 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006589 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007634 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008880 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.016672 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.014775 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011817 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007378 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008726 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.009356 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008090 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.008087 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008622 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009857 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006388 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006589 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.004944 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012805 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015176 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007634 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008880 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007780 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018628 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.010391 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013050 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006345 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019986 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009374 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.005634 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008609 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011941 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005813 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006536 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007093 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007093 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006536 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007093 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5231 % Double Excitation Contribution (+/-): 0.3346 % / 1.1423 % ||T1||/||T2|| : 8.1675 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 | | 0.577265 | | 2 2 | 2 1 | 58 | | -0.349925 | | 3 3 | 1 1 | 72 | | -0.577265 | | 3 3 | 2 1 | 73 | | 0.349925 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006428 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005858 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005678 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009426 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005583 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.006645 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.007776 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005047 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.006920 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.008150 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010064 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011756 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006503 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007812 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006527 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007713 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006178 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007329 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005104 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008139 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009836 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.005407 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009165 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011155 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005966 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007210 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006428 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005858 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005678 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009426 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005583 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006645 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.007776 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.005047 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.006920 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.008150 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.010064 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.011756 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006503 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007812 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.006527 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007713 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006178 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007329 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005104 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008139 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009836 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005407 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009165 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011155 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005966 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007210 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008457 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019826 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011000 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013641 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006651 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020837 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009582 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.005693 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008538 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011729 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005169 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.016754 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.005860 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.016898 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.013588 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019926 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.007301 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.011290 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008566 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010835 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.005317 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013085 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016105 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.005860 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.016898 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.015066 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006501 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013325 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.009077 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.005659 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007393 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007126 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009051 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.013588 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.019926 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006501 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013325 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.009239 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | 0.004881 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.007301 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011290 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009077 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | 0.004881 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.004940 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.008566 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.010835 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005659 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007393 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.005317 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013085 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016105 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007126 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009051 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.008457 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019826 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.011000 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013641 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.006651 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020837 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009582 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.005693 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008538 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011729 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005169 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006788 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007356 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007245 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006788 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007245 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.004861 ******************************************************************************* -------------------------- 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 0.2514824944 6.8431867779 2 0.3282931417 8.9333108122 3 0.3323780350 9.0444664142 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.004406321301360 @@ 2 2 -106.927595674030655 @@ 2 3 -106.923510780697029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1483 % Double Excitation Contribution : 4.8517 % ||T1||/||T2|| : 4.4285 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 | | 0.857805 | | 1 2 | 2 1 | 32 | | 0.346622 | | 1 2 | 4 1 | 34 | | 0.214757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.045838 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.066413 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061700 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.052214 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.046702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5524 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 | | 0.811985 | | 2 1 | 2 2 | 17 | | -0.480468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.051612 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.045498 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.049984 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.044992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3154 % Double Excitation Contribution : 4.6846 % ||T1||/||T2|| : 4.5107 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 | | -0.288459 | | 1 2 | 2 1 | 32 | | 0.775802 | | 1 2 | 3 1 | 33 | | 0.409733 | | 1 2 | 6 1 | 36 | | -0.212355 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.062137 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058722 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.047825 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043288 ******************************************************************************* -------------------------- 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 0.2488632809 6.7719143513 2 0.3259119576 8.8685154981 3 0.3285453544 8.9401738699 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.007025534866472 @@ 2 2 -106.929976858084999 @@ 2 3 -106.927343461292850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4096 % Double Excitation Contribution (+/-): 0.3983 % / 1.1922 % ||T1||/||T2|| : 7.8661 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 | | 0.857431 | | 1 2 | 2 1 | 32 | | 0.371246 | | 1 2 | 4 1 | 34 | | 0.239265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032430 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.030638 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.026241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4439 % Double Excitation Contribution (+/-): 0.4294 % / 1.1267 % ||T1||/||T2|| : 7.9539 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 | | 0.813322 | | 2 1 | 2 2 | 17 | | -0.501733 | | 2 1 | 3 2 | 18 | | 0.206429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.025159 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.025117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4640 % Double Excitation Contribution (+/-): 0.3812 % / 1.1549 % ||T1||/||T2|| : 8.0064 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 | | -0.329291 | | 1 2 | 2 1 | 32 | | 0.760497 | | 1 2 | 3 1 | 33 | | 0.418796 | | 1 2 | 4 1 | 34 | | 0.213591 | | 1 2 | 6 1 | 36 | | -0.243365 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.028416 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.028386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024787 ******************************************************************************* -------------------------- 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 0.2514824944 6.8431867779 2 0.3282931417 8.9333108122 3 0.3323780350 9.0444664142 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.004406321301374 @@ 3 2 -106.927595674030655 @@ 3 3 -106.923510780697043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1483 % Double Excitation Contribution : 4.8517 % ||T1||/||T2|| : 4.4285 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 | | 0.857805 | | 1 3 | 2 1 | 38 | | 0.346622 | | 1 3 | 4 1 | 40 | | 0.214757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.052214 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.046702 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.045838 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.066413 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5524 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 | | 0.811985 | | 3 1 | 2 2 | 17 | | -0.480468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.049984 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.044992 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.051612 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.045498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3154 % Double Excitation Contribution : 4.6846 % ||T1||/||T2|| : 4.5107 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 | | -0.288459 | | 1 3 | 2 1 | 38 | | 0.775802 | | 1 3 | 3 1 | 39 | | 0.409733 | | 1 3 | 6 1 | 42 | | -0.212355 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.047825 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045018 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.062137 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043288 ******************************************************************************* -------------------------- 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 0.2488632809 6.7719143513 2 0.3259119576 8.8685154981 3 0.3285453544 8.9401738699 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.007025534866486 @@ 3 2 -106.929976858084999 @@ 3 3 -106.927343461292864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4096 % Double Excitation Contribution (+/-): 0.3983 % / 1.1922 % ||T1||/||T2|| : 7.8661 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 | | 0.857431 | | 1 3 | 2 1 | 38 | | 0.371246 | | 1 3 | 4 1 | 40 | | 0.239265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.026241 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032430 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.030638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4439 % Double Excitation Contribution (+/-): 0.4294 % / 1.1267 % ||T1||/||T2|| : 7.9539 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 | | 0.813322 | | 3 1 | 2 2 | 17 | | -0.501733 | | 3 1 | 3 2 | 18 | | 0.206429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.025117 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.025159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4640 % Double Excitation Contribution (+/-): 0.3812 % / 1.1549 % ||T1||/||T2|| : 8.0064 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 | | -0.329291 | | 1 3 | 2 1 | 38 | | 0.760497 | | 1 3 | 3 1 | 39 | | 0.418796 | | 1 3 | 4 1 | 40 | | 0.213591 | | 1 3 | 6 1 | 42 | | -0.243365 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.028416 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.028386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024787 ******************************************************************************* -------------------------- 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 0.3127336190 8.5099146623 2 0.3140447468 8.5455922639 3 0.3942865851 10.7290837560 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.943155196718195 @@ 4 2 -106.941844068942373 @@ 4 3 -106.861602230629231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1005 % Double Excitation Contribution : 4.8995 % ||T1||/||T2|| : 4.4057 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 | | 0.579419 | | 2 3 | 2 1 | 29 | | -0.334475 | | 3 2 | 1 1 | 13 | | 0.579418 | | 3 2 | 2 1 | 14 | | -0.334474 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.045229 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3441 % Double Excitation Contribution : 4.6559 % ||T1||/||T2|| : 4.5253 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 | | -0.581449 | | 2 3 | 2 1 | 29 | | 0.333155 | | 3 2 | 1 1 | 13 | | 0.581445 | | 3 2 | 2 1 | 14 | | -0.333153 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.044511 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.044511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2409 % Double Excitation Contribution : 4.7591 % ||T1||/||T2|| : 4.4735 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 | | 0.361188 | | 2 3 | 2 1 | 29 | | 0.563226 | | 3 2 | 1 1 | 13 | | 0.361284 | | 3 2 | 2 1 | 14 | | 0.563377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | -0.013267 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | -0.013263 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.009074 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.009172 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | 0.014350 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014240 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.009170 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014236 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.009072 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.014346 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.016515 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027630 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.011764 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.043189 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.026136 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.027831 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.012688 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.040152 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.009286 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.010776 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.011300 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.009100 | | 4 1 1 1 | 3 5 2 2 | 9 33 | 5449 | -0.009010 | | 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | 0.009601 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.009173 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.011575 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013639 | | 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.010206 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.013370 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.013478 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.011893 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.022797 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.010203 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012162 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021542 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | -0.015336 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015013 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.023618 | | 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | 0.014720 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015099 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.018730 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.022513 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014487 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.027018 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.034930 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.021763 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.021948 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.010161 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030685 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.010426 | | 3 1 2 1 | 8 5 1 2 | 20 33 | 5460 | -0.009075 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.012133 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.012136 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.013714 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.015940 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028270 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.014067 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012417 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.011658 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.018418 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.018248 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.031193 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | -0.009171 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.011572 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013635 | | 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | 0.010203 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.013366 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.015935 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.028262 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.014063 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.016510 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027622 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | -0.015332 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015009 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.023611 | | 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | 0.014716 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.015095 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.018243 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.031186 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.043177 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.026130 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.027824 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.012685 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.040141 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.009283 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.010775 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.011298 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.009097 | | 4 2 1 2 | 6 8 2 1 | 12 64 | 6754 | -0.009007 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.013474 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011761 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012414 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.011655 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.018413 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.018725 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.022507 | | 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | 0.009599 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.011890 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.022790 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.010200 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012159 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021536 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.013711 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.014483 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.027011 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.034920 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.021758 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.021942 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.010158 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030677 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.010423 | | 2 2 3 2 | 8 7 1 1 | 35 63 | 6735 | -0.009073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195183 Printed all double excitations greater than 0.008726 ******************************************************************************* -------------------------- 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 0.3093912229 8.4189634378 2 0.3135715037 8.5327146655 3 0.3929470130 10.6926321452 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.946497592817906 @@ 4 2 -106.942317311990521 @@ 4 3 -106.862941802719064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5231 % Double Excitation Contribution (+/-): 0.3346 % / 1.1423 % ||T1||/||T2|| : 8.1675 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 | | 0.577259 | | 2 3 | 2 1 | 29 | | -0.349929 | | 3 2 | 1 1 | 13 | | 0.577262 | | 3 2 | 2 1 | 14 | | -0.349929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006789 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006789 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007246 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007356 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007356 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007246 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013826 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006619 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020899 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007435 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012739 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008007 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008837 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011870 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005135 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005117 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006644 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007775 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.006920 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008149 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010065 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011756 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006528 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007714 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006178 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007330 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008140 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009836 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009165 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011155 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005859 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011343 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013589 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017753 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.007302 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.009868 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008565 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010649 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005350 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013086 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016042 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005048 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006503 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007812 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005104 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.005407 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005967 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007211 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006782 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006501 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010169 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.006762 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005659 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.007095 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007127 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008911 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006428 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005858 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005678 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009426 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006428 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005858 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005678 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009426 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009318 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014013 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021996 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.012421 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005583 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.004869 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008287 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.006643 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.007775 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.006920 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008149 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010065 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011756 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006528 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007714 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006178 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007330 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008140 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009836 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014013 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021995 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.012421 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013826 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006619 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020899 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.005048 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006503 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007812 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005104 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.004869 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008287 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012739 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008007 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008837 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011870 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005135 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005117 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009165 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011155 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007435 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005583 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.005407 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005967 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007211 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011343 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017753 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.009868 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010649 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005350 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016042 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009318 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.005859 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006782 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010169 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.006762 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.007095 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008911 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013589 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006501 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.007302 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008565 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005659 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013086 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.004861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4450 % Double Excitation Contribution (+/-): 0.3476 % / 1.2074 % ||T1||/||T2|| : 7.9567 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 | | -0.589649 | | 2 3 | 2 1 | 29 | | 0.339456 | | 3 2 | 1 1 | 13 | | 0.589650 | | 3 2 | 2 1 | 14 | | -0.339457 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006958 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006958 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007438 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007438 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007438 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007438 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014211 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006794 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021421 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007727 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013005 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008161 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008714 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011592 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005518 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006768 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007917 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007037 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008313 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010237 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011957 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006652 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007856 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006266 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007454 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008305 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010030 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009320 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011354 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006270 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011738 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014317 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018250 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.007683 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010110 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008967 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010827 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005465 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013591 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016308 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006277 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007540 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.005201 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005742 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006951 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006853 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006641 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010009 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.006730 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005821 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006857 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007111 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008507 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006571 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005991 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005792 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009619 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006571 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005991 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005792 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009619 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011151 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015277 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022917 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.012959 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005399 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007121 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009422 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006768 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007917 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007037 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.008313 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010237 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011957 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.006652 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007856 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006266 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007454 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008305 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010030 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.015277 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022917 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012959 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014211 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006794 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.021421 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006277 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.007540 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007121 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.009422 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013005 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.008161 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008714 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011592 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.005518 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009320 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011354 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.007727 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005399 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.005201 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005742 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006951 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.011738 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018250 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010110 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010827 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.005465 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.016308 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011151 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.006270 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006853 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010009 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.006730 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006857 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008507 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014317 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006641 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.007683 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008967 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005821 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013590 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4269 % Double Excitation Contribution (+/-): 0.3869 % / 1.1862 % ||T1||/||T2|| : 7.9101 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 | | 0.384637 | | 2 3 | 2 1 | 29 | | 0.558403 | | 3 2 | 1 1 | 13 | | 0.384599 | | 3 2 | 2 1 | 14 | | 0.558341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006566 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006567 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007014 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007120 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007121 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007015 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008909 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014678 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.021131 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012081 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013630 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006255 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019879 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.005560 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.005252 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.006102 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006335 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007250 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.005399 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.005954 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007075 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.005829 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007162 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013538 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008526 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011229 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012335 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.006747 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.006181 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005435 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006638 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009522 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011454 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006262 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007669 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006374 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007472 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.009811 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011782 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.006113 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.007331 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006343 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007517 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007623 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009313 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009191 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011207 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009222 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010214 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.013499 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.016997 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005476 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009767 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008490 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010682 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012257 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015182 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006449 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006448 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006222 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010237 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015207 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.008093 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006164 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005760 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005493 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009134 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010594 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012908 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.005253 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.006102 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006336 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007251 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.005400 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.005955 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007075 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010238 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015209 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.008094 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008910 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014680 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006263 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007670 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006375 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007473 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009812 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011783 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.006114 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.007332 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006344 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007518 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010596 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.012910 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.021133 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012082 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013631 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006255 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019881 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.005560 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.005829 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007162 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006165 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005761 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005494 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009135 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007624 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009314 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009192 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011208 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008527 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012337 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.006182 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006639 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011456 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006222 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013539 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009223 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010215 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.016999 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009768 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010683 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015183 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011230 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.013501 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.006747 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005477 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005435 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008491 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009523 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.005017 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 : -107.2558888157284258 Iter. 1: Coupled cluster CC3 energy : -107.2649353483632666 Iter. 2: Coupled cluster CC3 energy : -107.2643434754401426 Iter. 3: Coupled cluster CC3 energy : -107.2644508034240260 Iter. 4: Coupled cluster CC3 energy : -107.2645180429747001 Iter. 5: Coupled cluster CC3 energy : -107.2645258008907803 Iter. 6: Coupled cluster CC3 energy : -107.2645194108615669 Iter. 7: Coupled cluster CC3 energy : -107.2645199079482836 Iter. 8: Coupled cluster CC3 energy : -107.2645205428396054 Iter. 9: Coupled cluster CC3 energy : -107.2645203632607291 Iter. 10: Coupled cluster CC3 energy : -107.2645204276650617 Iter. 11: Coupled cluster CC3 energy : -107.2645204335242397 CC3 energy converged to within 0.10D-07 is -107.264520433524 Final 2-norm of the CC vector function: 9.78852990D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9792313235 Total RSTAR energy: -107.2558888157 Total CC3 energy: -107.2645204335 +--------------------------------------------+ ! 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= 0.329196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2613483181 7.1116494956 2 0.3121488811 8.4940031347 3 0.3254782201 8.8567128982 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.003172115453978 @@ 1 2 -106.952371552410071 @@ 1 3 -106.939042213458990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9471 % Double Excitation Contribution : 9.0529 % ||T1||/||T2|| : 3.1696 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 | | 0.837322 | | 1 1 | 2 2 | 30 | | 0.334460 | | 1 1 | 3 2 | 31 | | -0.207831 | | 1 1 | 4 2 | 32 | | 0.201416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.065807 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068392 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.088666 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068392 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.088666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.060176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0552 % Double Excitation Contribution : 7.9448 % ||T1||/||T2|| : 3.4040 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 | | -0.568721 | | 2 2 | 2 1 | 58 | | 0.331319 | | 3 3 | 1 1 | 72 | | 0.568721 | | 3 3 | 2 1 | 73 | | -0.331319 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065363 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.070667 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065363 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191891 Printed all double excitations greater than 0.056373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6084 % Double Excitation Contribution : 9.3916 % ||T1||/||T2|| : 3.1061 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 | | 0.609809 | | 2 2 | 2 1 | 58 | | -0.266510 | | 3 3 | 1 1 | 72 | | 0.609809 | | 3 3 | 2 1 | 73 | | -0.266510 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066929 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.073287 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.069596 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.064142 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.064142 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066929 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.073287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.190377 Printed all double excitations greater than 0.061291 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= 0.325478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261358 7.111926 2 0.312155 8.494174 3 0.325487 8.856963 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.939033013903043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9621 % Double Excitation Contribution : 9.0379 % ||T1||/||T2|| : 3.1725 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 | | 0.837395 | | 1 1 | 2 2 | 30 | | 0.334484 | | 1 1 | 3 2 | 31 | | -0.207845 | | 1 1 | 4 2 | 32 | | 0.201430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.065763 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068285 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.088561 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068285 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.088561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0642 % Double Excitation Contribution : 7.9358 % ||T1||/||T2|| : 3.4060 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 | | -0.568775 | | 2 2 | 2 1 | 58 | | 0.331300 | | 3 3 | 1 1 | 72 | | 0.568775 | | 3 3 | 2 1 | 73 | | -0.331300 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065299 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.070623 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065299 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191900 Printed all double excitations greater than 0.056341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6237 % Double Excitation Contribution : 9.3763 % ||T1||/||T2|| : 3.1089 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 | | 0.609856 | | 2 2 | 2 1 | 58 | | -0.266544 | | 3 3 | 1 1 | 72 | | 0.609856 | | 3 3 | 2 1 | 73 | | -0.266544 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066851 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.073225 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.069475 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.064069 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.064069 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066851 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.073225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.190393 Printed all double excitations greater than 0.061241 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= 0.312155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261396 7.112939 2 0.312159 8.494273 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.952361640614896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0152 % Double Excitation Contribution : 8.9848 % ||T1||/||T2|| : 3.1828 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 | | 0.837651 | | 1 1 | 2 2 | 30 | | 0.334578 | | 1 1 | 3 2 | 31 | | -0.207883 | | 1 1 | 4 2 | 32 | | 0.201478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.065609 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067905 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.088187 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067905 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.088187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0956 % Double Excitation Contribution : 7.9044 % ||T1||/||T2|| : 3.4134 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 | | -0.568921 | | 2 2 | 2 1 | 58 | | 0.331286 | | 3 3 | 1 1 | 72 | | 0.568921 | | 3 3 | 2 1 | 73 | | -0.331286 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065066 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.070447 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065066 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191933 Printed all double excitations greater than 0.056229 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261549 7.117115 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261549 7.117121 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 -107.002971026899033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2051 % Double Excitation Contribution : 8.7949 % ||T1||/||T2|| : 3.2203 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 | | 0.838403 | | 1 1 | 2 2 | 30 | | 0.335227 | | 1 1 | 3 2 | 31 | | -0.207783 | | 1 1 | 4 2 | 32 | | 0.201927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.065051 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066509 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.086821 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066509 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.086821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059312 -------------------------- 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= 0.309394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2597403574 7.0678946593 2 0.3046608164 8.2902425295 3 0.3096607421 8.4262974270 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.004780076151093 @@ 1 2 -106.959859617096157 @@ 1 3 -106.954859691463625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4281 % Double Excitation Contribution (+/-): 1.2753 % / 2.2967 % ||T1||/||T2|| : 5.1958 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 | | 0.852617 | | 1 1 | 2 2 | 30 | | 0.349682 | | 1 1 | 3 2 | 31 | | -0.211336 | | 1 1 | 4 2 | 32 | | 0.223820 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.040267 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.044880 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.040267 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.044880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4978 % Double Excitation Contribution (+/-): 1.0795 % / 1.4227 % ||T1||/||T2|| : 6.2422 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 | | 0.557491 | | 2 2 | 2 1 | 58 | | -0.357181 | | 3 3 | 1 1 | 72 | | 0.557491 | | 3 3 | 2 1 | 73 | | -0.357181 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007400 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006382 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009670 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006502 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012173 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.012715 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007244 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008045 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011221 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.011956 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015099 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016050 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010068 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010583 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008790 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009649 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007843 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008831 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009110 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010631 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010057 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011860 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.007047 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.008044 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007400 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006382 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009670 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.006502 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.012173 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012715 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007244 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008045 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011221 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011956 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015099 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016050 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.010068 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.010583 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008790 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009649 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007843 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008831 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009110 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010631 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010057 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011860 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.007047 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.008044 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012551 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027319 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015018 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015725 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007375 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022102 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013382 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007756 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010256 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013021 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.028679 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027397 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011260 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027875 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023872 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015701 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.012858 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011230 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012499 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014540 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017172 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027397 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011260 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023475 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018456 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011542 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.012466 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.006674 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008026 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008242 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008339 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009878 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027875 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023872 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018456 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011542 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011394 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015701 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.012858 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.012466 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006674 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011230 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012499 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008026 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008242 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014540 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017172 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008339 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009878 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012551 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.027319 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015018 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015725 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007375 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022102 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013382 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007756 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010256 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013021 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006934 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007586 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007586 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006934 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007586 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.006327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3289 % Double Excitation Contribution (+/-): 0.6381 % / 2.0330 % ||T1||/||T2|| : 6.0364 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 | | 0.574581 | | 2 2 | 2 1 | 58 | | -0.347702 | | 3 3 | 1 1 | 72 | | -0.574581 | | 3 3 | 2 1 | 73 | | 0.347702 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007890 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006811 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010130 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012329 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.013270 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006805 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008044 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011405 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.012758 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015215 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016809 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.009392 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010674 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008906 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010076 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007997 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009221 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009271 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011053 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010210 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.012315 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006669 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007965 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007890 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006811 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010130 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.012329 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.013270 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006805 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008044 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011405 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.012758 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.015215 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.016809 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009392 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.010674 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.008906 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.010076 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.007997 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009221 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009271 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011053 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.010210 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012315 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006669 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007965 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013524 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028921 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015829 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016394 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007708 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022966 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013706 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007855 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010239 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012865 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.031494 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011320 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029978 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023203 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.031285 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012283 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.017779 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011224 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013586 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014981 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017971 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011320 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029978 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024903 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010793 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.019750 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.013307 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007357 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.009047 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008092 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009812 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.023203 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.031285 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.010793 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.019750 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.011543 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.012283 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017779 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.013307 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.011224 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.013586 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007357 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.009047 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014981 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017971 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008092 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009812 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013524 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028921 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.015829 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.016394 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.007708 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022966 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.013706 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007855 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010239 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012865 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007169 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007831 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007728 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007169 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007728 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.006537 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= 0.309661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259744 7.067982 2 0.304663 8.290306 3 0.309663 8.426361 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.954857339826020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4281 % Double Excitation Contribution (+/-): 1.2753 % / 2.2967 % ||T1||/||T2|| : 5.1958 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 | | 0.852617 | | 1 1 | 2 2 | 30 | | 0.349682 | | 1 1 | 3 2 | 31 | | -0.211336 | | 1 1 | 4 2 | 32 | | 0.223820 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.040267 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.044880 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.040267 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.044880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4978 % Double Excitation Contribution (+/-): 1.0795 % / 1.4227 % ||T1||/||T2|| : 6.2422 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 | | 0.557491 | | 2 2 | 2 1 | 58 | | -0.357181 | | 3 3 | 1 1 | 72 | | 0.557491 | | 3 3 | 2 1 | 73 | | -0.357181 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007400 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006382 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009670 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006502 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012173 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.012715 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007244 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008045 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011221 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.011956 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015099 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016050 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010068 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010583 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008790 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009649 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007843 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008831 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009110 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010631 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010057 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011860 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.007047 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.008044 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007400 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006382 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009670 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.006502 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.012173 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012715 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007244 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008045 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011221 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011956 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015099 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016050 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.010068 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.010583 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008790 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009649 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007843 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008831 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009110 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010631 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010057 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011860 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.007047 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.008044 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012551 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027319 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015018 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015725 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007375 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022102 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013382 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007756 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010256 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013021 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.028679 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027397 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011260 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027875 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023872 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015701 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.012858 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011230 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012499 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014540 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017172 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027397 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011260 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023475 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018456 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011542 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.012466 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.006674 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008026 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008242 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008339 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009878 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027875 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023872 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018456 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011542 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011394 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015701 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.012858 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.012466 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006674 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011230 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012499 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008026 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008242 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014540 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017172 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008339 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009878 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012551 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.027319 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015018 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015725 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007375 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022102 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013382 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007756 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010256 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013021 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006934 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007586 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007586 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006934 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007586 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.006327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3289 % Double Excitation Contribution (+/-): 0.6381 % / 2.0330 % ||T1||/||T2|| : 6.0364 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 | | 0.574581 | | 2 2 | 2 1 | 58 | | -0.347702 | | 3 3 | 1 1 | 72 | | -0.574581 | | 3 3 | 2 1 | 73 | | 0.347702 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007890 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006811 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010130 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012329 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.013270 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006805 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008044 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011405 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.012758 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015215 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016809 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.009392 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010674 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008906 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010076 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007997 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009221 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009271 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011053 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010210 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.012315 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006669 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007965 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007890 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006811 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010130 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.012329 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.013270 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006805 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008044 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011405 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.012758 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.015215 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.016809 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009392 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.010674 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.008906 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.010076 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.007997 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009221 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009271 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011053 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.010210 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012315 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006669 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007965 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013524 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028921 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015829 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016394 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007708 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022966 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013706 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007855 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010239 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012865 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.031494 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011320 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029978 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023203 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.031285 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012283 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.017779 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011224 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013586 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014981 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017971 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011320 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029978 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024903 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010793 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.019750 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.013307 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007357 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.009047 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008092 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009812 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.023203 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.031285 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.010793 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.019750 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.011543 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.012283 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017779 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.013307 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.011224 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.013586 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007357 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.009047 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014981 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017971 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008092 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009812 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013524 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028921 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.015829 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.016394 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.007708 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022966 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.013706 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007855 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010239 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012865 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007169 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007831 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007728 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007169 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007728 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.006537 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= 0.304663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259761 7.068448 2 0.304661 8.290244 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.959859566452877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4367 % Double Excitation Contribution (+/-): 1.2718 % / 2.2915 % ||T1||/||T2|| : 5.2023 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 | | 0.852669 | | 1 1 | 2 2 | 30 | | 0.349674 | | 1 1 | 3 2 | 31 | | -0.211326 | | 1 1 | 4 2 | 32 | | 0.223834 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.040204 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.044814 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.040204 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.044814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5018 % Double Excitation Contribution (+/-): 1.0774 % / 1.4208 % ||T1||/||T2|| : 6.2473 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 | | 0.557514 | | 2 2 | 2 1 | 58 | | -0.357183 | | 3 3 | 1 1 | 72 | | 0.557514 | | 3 3 | 2 1 | 73 | | -0.357183 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007395 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006380 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009668 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006491 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012154 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.012696 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007236 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008036 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011207 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.011940 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015085 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016035 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010061 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010575 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008784 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009643 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007838 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008826 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009109 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010628 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010055 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011858 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.007046 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.008042 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007395 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006380 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009668 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.006491 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.012154 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012696 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007236 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008036 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011207 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011940 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015085 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016035 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.010061 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.010575 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008784 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009643 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007838 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008826 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009109 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010628 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010055 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011858 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.007046 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.008042 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012531 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027289 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015007 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015719 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007373 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022098 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013368 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007749 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010253 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013019 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.028628 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027356 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011242 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027842 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023841 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015684 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.012844 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011225 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012494 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014536 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017168 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027356 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011242 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023445 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018440 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011528 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.012455 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.006668 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008023 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008239 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008338 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009876 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027842 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023841 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018440 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011528 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011391 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015684 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.012844 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.012455 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006668 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011225 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012494 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008023 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008239 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014536 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017168 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008338 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009876 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012531 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.027289 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015007 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015719 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007373 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022098 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013368 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007749 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010253 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013019 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006934 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007585 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007585 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006934 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007585 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.006322 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259868 7.071374 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259869 7.071408 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.004650974758150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5179 % Double Excitation Contribution (+/-): 1.2347 % / 2.2474 % ||T1||/||T2|| : 5.2648 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 | | 0.852930 | | 1 1 | 2 2 | 30 | | 0.349960 | | 1 1 | 3 2 | 31 | | -0.211197 | | 1 1 | 4 2 | 32 | | 0.224160 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.039550 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.044191 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.039550 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.044191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037321 ******************************************************************************* -------------------------- 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= 0.332378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492758583 6.7831411557 2 0.3259077420 8.8684007859 3 0.3318871774 9.0311094996 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.015244575179267 @@ 2 2 -106.938612691475740 @@ 2 3 -106.932633256085538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1144 % Double Excitation Contribution : 8.8856 % ||T1||/||T2|| : 3.2022 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 | | 0.838816 | | 1 2 | 2 1 | 32 | | 0.336928 | | 1 2 | 3 1 | 33 | | -0.195619 | | 1 2 | 4 1 | 34 | | 0.210881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073804 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.097621 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066518 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066493 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.085463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.190908 Printed all double excitations greater than 0.059617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5581 % Double Excitation Contribution : 8.4419 % ||T1||/||T2|| : 3.2933 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 | | 0.796683 | | 2 1 | 2 2 | 17 | | -0.473943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062543 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.083528 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060777 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.082201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191372 Printed all double excitations greater than 0.058110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7747 % Double Excitation Contribution : 8.2253 % ||T1||/||T2|| : 3.3403 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 | | -0.278318 | | 1 2 | 2 1 | 32 | | 0.763804 | | 1 2 | 3 1 | 33 | | 0.403372 | | 1 2 | 4 1 | 34 | | 0.195505 | | 1 2 | 6 1 | 36 | | -0.207632 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.060298 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.088915 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063836 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.075651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057360 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= 0.331887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249276 6.783137 2 0.325907 8.868387 3 0.331887 9.031091 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.932633930229301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1144 % Double Excitation Contribution : 8.8856 % ||T1||/||T2|| : 3.2022 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 | | 0.838816 | | 1 2 | 2 1 | 32 | | 0.336929 | | 1 2 | 3 1 | 33 | | -0.195619 | | 1 2 | 4 1 | 34 | | 0.210881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073804 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.097621 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066518 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066493 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.085463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.190908 Printed all double excitations greater than 0.059617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5581 % Double Excitation Contribution : 8.4419 % ||T1||/||T2|| : 3.2933 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 | | 0.796683 | | 2 1 | 2 2 | 17 | | -0.473943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062543 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.083528 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060777 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.082201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191372 Printed all double excitations greater than 0.058110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7747 % Double Excitation Contribution : 8.2253 % ||T1||/||T2|| : 3.3403 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 | | -0.278318 | | 1 2 | 2 1 | 32 | | 0.763804 | | 1 2 | 3 1 | 33 | | 0.403372 | | 1 2 | 4 1 | 34 | | 0.195505 | | 1 2 | 6 1 | 36 | | -0.207632 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.060298 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.088915 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063836 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.075651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057360 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= 0.325907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249287 6.783440 2 0.325916 8.868626 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.938604397560567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1363 % Double Excitation Contribution : 8.8637 % ||T1||/||T2|| : 3.2066 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 | | 0.838912 | | 1 2 | 2 1 | 32 | | 0.336978 | | 1 2 | 3 1 | 33 | | -0.195670 | | 1 2 | 4 1 | 34 | | 0.210890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073661 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.097473 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066519 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066329 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.085299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5786 % Double Excitation Contribution : 8.4214 % ||T1||/||T2|| : 3.2976 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 | | 0.796796 | | 2 1 | 2 2 | 17 | | -0.473970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062399 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.083380 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060627 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.082050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.191393 Printed all double excitations greater than 0.058039 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249409 6.786767 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249409 6.786769 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.015111246292633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3789 % Double Excitation Contribution : 8.6211 % ||T1||/||T2|| : 3.2557 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 | | 0.840059 | | 1 2 | 2 1 | 32 | | 0.337460 | | 1 2 | 3 1 | 33 | | -0.195790 | | 1 2 | 4 1 | 34 | | 0.211130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072100 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.095881 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066459 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064461 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.083477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058723 ******************************************************************************* -------------------------- 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= 0.328545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476116620 6.7378560701 2 0.3241649294 8.8209764403 3 0.3286155022 8.9420826874 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.016908771504461 @@ 2 2 -106.940355504161275 @@ 2 3 -106.935904931335898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8437 % Double Excitation Contribution (+/-): 0.9044 % / 2.2519 % ||T1||/||T2|| : 5.5392 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 | | 0.853370 | | 1 2 | 2 1 | 32 | | 0.361891 | | 1 2 | 4 1 | 34 | | 0.233466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035829 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.048683 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.039048 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.043433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8922 % Double Excitation Contribution (+/-): 0.9809 % / 2.1268 % ||T1||/||T2|| : 5.5837 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 | | 0.808881 | | 2 1 | 2 2 | 17 | | -0.497585 | | 2 1 | 3 2 | 18 | | 0.198930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041534 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037700 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1014 % Double Excitation Contribution (+/-): 0.8201 % / 2.0785 % ||T1||/||T2|| : 5.7879 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 | | -0.313562 | | 1 2 | 2 1 | 32 | | 0.760683 | | 1 2 | 3 1 | 33 | | 0.414768 | | 1 2 | 4 1 | 34 | | 0.218424 | | 1 2 | 6 1 | 36 | | -0.239181 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.041653 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034050 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= 0.328616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247612 6.737876 2 0.324166 8.820996 3 0.328616 8.942101 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.935904245455617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8437 % Double Excitation Contribution (+/-): 0.9044 % / 2.2519 % ||T1||/||T2|| : 5.5392 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 | | 0.853370 | | 1 2 | 2 1 | 32 | | 0.361891 | | 1 2 | 4 1 | 34 | | 0.233466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035829 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.048683 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.039048 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.043433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8922 % Double Excitation Contribution (+/-): 0.9809 % / 2.1268 % ||T1||/||T2|| : 5.5837 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 | | 0.808881 | | 2 1 | 2 2 | 17 | | -0.497585 | | 2 1 | 3 2 | 18 | | 0.198930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041534 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037700 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1014 % Double Excitation Contribution (+/-): 0.8201 % / 2.0785 % ||T1||/||T2|| : 5.7879 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 | | -0.313563 | | 1 2 | 2 1 | 32 | | 0.760683 | | 1 2 | 3 1 | 33 | | 0.414768 | | 1 2 | 4 1 | 34 | | 0.218424 | | 1 2 | 6 1 | 36 | | -0.239181 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.041653 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034050 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= 0.324166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247624 6.738201 2 0.324174 8.821227 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.940346307050874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8497 % Double Excitation Contribution (+/-): 0.9024 % / 2.2479 % ||T1||/||T2|| : 5.5446 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 | | 0.853402 | | 1 2 | 2 1 | 32 | | 0.361898 | | 1 2 | 4 1 | 34 | | 0.233457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035775 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.048633 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.038994 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.043379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8979 % Double Excitation Contribution (+/-): 0.9789 % / 2.1232 % ||T1||/||T2|| : 5.5889 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 | | 0.808923 | | 2 1 | 2 2 | 17 | | -0.497591 | | 2 1 | 3 2 | 18 | | 0.198920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041483 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037648 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035226 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247699 6.740227 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.016821657113724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.8669 % / 2.1822 % ||T1||/||T2|| : 5.6388 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 | | 0.853728 | | 1 2 | 2 1 | 32 | | 0.362285 | | 1 2 | 4 1 | 34 | | 0.233785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034932 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.047786 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037985 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.042433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034924 ******************************************************************************* -------------------------- 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= 0.332378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492758583 6.7831411557 2 0.3259077420 8.8684007859 3 0.3318871774 9.0311094996 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.015244575179281 @@ 3 2 -106.938612691475740 @@ 3 3 -106.932633256085552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1144 % Double Excitation Contribution : 8.8856 % ||T1||/||T2|| : 3.2022 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 | | 0.838816 | | 1 3 | 2 1 | 38 | | 0.336928 | | 1 3 | 3 1 | 39 | | -0.195619 | | 1 3 | 4 1 | 40 | | 0.210881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066493 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.085463 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073804 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.097621 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.190908 Printed all double excitations greater than 0.059617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5581 % Double Excitation Contribution : 8.4419 % ||T1||/||T2|| : 3.2933 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 | | 0.796683 | | 3 1 | 2 2 | 17 | | -0.473943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060777 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.082201 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062543 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.083528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191372 Printed all double excitations greater than 0.058110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7747 % Double Excitation Contribution : 8.2253 % ||T1||/||T2|| : 3.3403 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 | | -0.278318 | | 1 3 | 2 1 | 38 | | 0.763804 | | 1 3 | 3 1 | 39 | | 0.403372 | | 1 3 | 4 1 | 40 | | 0.195505 | | 1 3 | 6 1 | 42 | | -0.207632 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.075651 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.060298 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.088915 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057360 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= 0.331887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249276 6.783137 2 0.325907 8.868387 3 0.331887 9.031091 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.932633930229315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1144 % Double Excitation Contribution : 8.8856 % ||T1||/||T2|| : 3.2022 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 | | 0.838816 | | 1 3 | 2 1 | 38 | | 0.336929 | | 1 3 | 3 1 | 39 | | -0.195619 | | 1 3 | 4 1 | 40 | | 0.210881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066493 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.085463 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073804 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.097621 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.190908 Printed all double excitations greater than 0.059617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5581 % Double Excitation Contribution : 8.4419 % ||T1||/||T2|| : 3.2933 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 | | 0.796683 | | 3 1 | 2 2 | 17 | | -0.473943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060777 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.082201 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062543 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.083528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191372 Printed all double excitations greater than 0.058110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7747 % Double Excitation Contribution : 8.2253 % ||T1||/||T2|| : 3.3403 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 | | -0.278318 | | 1 3 | 2 1 | 38 | | 0.763804 | | 1 3 | 3 1 | 39 | | 0.403372 | | 1 3 | 4 1 | 40 | | 0.195505 | | 1 3 | 6 1 | 42 | | -0.207632 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.075651 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.060298 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.088915 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057360 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= 0.325907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249287 6.783440 2 0.325916 8.868626 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.938604397560567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1363 % Double Excitation Contribution : 8.8637 % ||T1||/||T2|| : 3.2066 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 | | 0.838912 | | 1 3 | 2 1 | 38 | | 0.336978 | | 1 3 | 3 1 | 39 | | -0.195670 | | 1 3 | 4 1 | 40 | | 0.210890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066329 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.085299 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073661 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.097473 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5786 % Double Excitation Contribution : 8.4214 % ||T1||/||T2|| : 3.2976 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 | | 0.796796 | | 3 1 | 2 2 | 17 | | -0.473970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060627 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.082050 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062399 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.083380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.191393 Printed all double excitations greater than 0.058039 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249409 6.786767 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249409 6.786769 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.015111246292648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3789 % Double Excitation Contribution : 8.6211 % ||T1||/||T2|| : 3.2557 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 | | 0.840059 | | 1 3 | 2 1 | 38 | | 0.337460 | | 1 3 | 3 1 | 39 | | -0.195790 | | 1 3 | 4 1 | 40 | | 0.211130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064461 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.083477 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072100 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.095881 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058723 ******************************************************************************* -------------------------- 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= 0.328545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476116620 6.7378560701 2 0.3241649294 8.8209764403 3 0.3286155022 8.9420826874 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.016908771504475 @@ 3 2 -106.940355504161275 @@ 3 3 -106.935904931335912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8437 % Double Excitation Contribution (+/-): 0.9044 % / 2.2519 % ||T1||/||T2|| : 5.5392 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 | | 0.853370 | | 1 3 | 2 1 | 38 | | 0.361891 | | 1 3 | 4 1 | 40 | | 0.233466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.043433 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035829 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.048683 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.039048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8922 % Double Excitation Contribution (+/-): 0.9809 % / 2.1268 % ||T1||/||T2|| : 5.5837 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 | | 0.808881 | | 3 1 | 2 2 | 17 | | -0.497585 | | 3 1 | 3 2 | 18 | | 0.198930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041636 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041534 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.037700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1014 % Double Excitation Contribution (+/-): 0.8201 % / 2.0785 % ||T1||/||T2|| : 5.7879 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 | | -0.313562 | | 1 3 | 2 1 | 38 | | 0.760683 | | 1 3 | 3 1 | 39 | | 0.414768 | | 1 3 | 4 1 | 40 | | 0.218424 | | 1 3 | 6 1 | 42 | | -0.239181 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037855 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.041653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034050 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= 0.328616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247612 6.737876 2 0.324166 8.820996 3 0.328616 8.942101 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.935904245455632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8437 % Double Excitation Contribution (+/-): 0.9044 % / 2.2519 % ||T1||/||T2|| : 5.5392 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 | | 0.853370 | | 1 3 | 2 1 | 38 | | 0.361891 | | 1 3 | 4 1 | 40 | | 0.233466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.043433 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035829 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.048683 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.039048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8922 % Double Excitation Contribution (+/-): 0.9809 % / 2.1268 % ||T1||/||T2|| : 5.5837 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 | | 0.808881 | | 3 1 | 2 2 | 17 | | -0.497585 | | 3 1 | 3 2 | 18 | | 0.198930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041636 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041534 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.037700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1014 % Double Excitation Contribution (+/-): 0.8201 % / 2.0785 % ||T1||/||T2|| : 5.7879 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 | | -0.313563 | | 1 3 | 2 1 | 38 | | 0.760683 | | 1 3 | 3 1 | 39 | | 0.414768 | | 1 3 | 4 1 | 40 | | 0.218424 | | 1 3 | 6 1 | 42 | | -0.239181 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037855 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.041653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034050 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= 0.324166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247624 6.738201 2 0.324174 8.821227 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.940346307050874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8497 % Double Excitation Contribution (+/-): 0.9024 % / 2.2479 % ||T1||/||T2|| : 5.5446 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 | | 0.853402 | | 1 3 | 2 1 | 38 | | 0.361898 | | 1 3 | 4 1 | 40 | | 0.233457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.043379 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035775 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.048633 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.038994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8979 % Double Excitation Contribution (+/-): 0.9789 % / 2.1232 % ||T1||/||T2|| : 5.5889 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 | | 0.808923 | | 3 1 | 2 2 | 17 | | -0.497591 | | 3 1 | 3 2 | 18 | | 0.198920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041583 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041483 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.037648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035226 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247699 6.740227 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.016821657113738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9509 % Double Excitation Contribution (+/-): 0.8669 % / 2.1822 % ||T1||/||T2|| : 5.6388 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 | | 0.853728 | | 1 3 | 2 1 | 38 | | 0.362285 | | 1 3 | 4 1 | 40 | | 0.233785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.042433 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034932 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.047786 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034924 ******************************************************************************* -------------------------- 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= 0.394287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3121046610 8.4927998439 2 0.3135062512 8.5309390549 3 0.3932472707 10.7008025735 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.952415772534195 @@ 4 2 -106.951014182277660 @@ 4 3 -106.871273162789024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4869 % Double Excitation Contribution : 8.5131 % ||T1||/||T2|| : 3.2782 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 | | 0.567055 | | 2 3 | 2 1 | 29 | | -0.330151 | | 3 2 | 1 1 | 13 | | 0.567055 | | 3 2 | 2 1 | 14 | | -0.330151 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065248 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.065248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.191298 Printed all double excitations greater than 0.058354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6909 % Double Excitation Contribution : 8.3091 % ||T1||/||T2|| : 3.3219 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 | | -0.569340 | | 2 3 | 2 1 | 29 | | 0.328427 | | 3 2 | 1 1 | 13 | | 0.569343 | | 3 2 | 2 1 | 14 | | -0.328428 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058508 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.064918 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.064918 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.058507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191511 Printed all double excitations greater than 0.057651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5192 % Double Excitation Contribution : 8.4808 % ||T1||/||T2|| : 3.2850 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 | | 0.353756 | | 2 3 | 2 1 | 29 | | 0.551828 | | 3 2 | 1 1 | 13 | | 0.353846 | | 3 2 | 2 1 | 14 | | 0.551971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.061565 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.061549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.191331 Printed all double excitations greater than 0.058244 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= 0.393247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312104 8.492793 2 0.313507 8.530971 3 0.393246 10.700776 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.871274137975021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4869 % Double Excitation Contribution : 8.5131 % ||T1||/||T2|| : 3.2782 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 | | 0.567057 | | 2 3 | 2 1 | 29 | | -0.330149 | | 3 2 | 1 1 | 13 | | 0.567057 | | 3 2 | 2 1 | 14 | | -0.330149 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065248 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.065248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.191298 Printed all double excitations greater than 0.058354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6940 % Double Excitation Contribution : 8.3060 % ||T1||/||T2|| : 3.3226 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 | | -0.569363 | | 2 3 | 2 1 | 29 | | 0.328418 | | 3 2 | 1 1 | 13 | | 0.569363 | | 3 2 | 2 1 | 14 | | -0.328419 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058494 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.064904 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.064904 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.058494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191514 Printed all double excitations greater than 0.057640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5192 % Double Excitation Contribution : 8.4808 % ||T1||/||T2|| : 3.2850 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 | | 0.353752 | | 2 3 | 2 1 | 29 | | 0.551830 | | 3 2 | 1 1 | 13 | | 0.353843 | | 3 2 | 2 1 | 14 | | 0.551973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.061565 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.061549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.191331 Printed all double excitations greater than 0.058244 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= 0.313507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312160 8.494316 2 0.313550 8.532134 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.950970264440059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7062 % Double Excitation Contribution : 8.2938 % ||T1||/||T2|| : 3.3252 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 | | 0.567845 | | 2 3 | 2 1 | 29 | | -0.330399 | | 3 2 | 1 1 | 13 | | 0.567845 | | 3 2 | 2 1 | 14 | | -0.330399 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.064183 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.064183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.191527 Printed all double excitations greater than 0.057598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9164 % Double Excitation Contribution : 8.0836 % ||T1||/||T2|| : 3.3721 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 | | -0.570151 | | 2 3 | 2 1 | 29 | | 0.328654 | | 3 2 | 1 1 | 13 | | 0.570151 | | 3 2 | 2 1 | 14 | | -0.328654 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.057301 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063840 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.063840 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.057301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.191746 Printed all double excitations greater than 0.056863 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312160 8.494306 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.952360429358791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7094 % Double Excitation Contribution : 8.2906 % ||T1||/||T2|| : 3.3259 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 | | 0.567848 | | 2 3 | 2 1 | 29 | | -0.330409 | | 3 2 | 1 1 | 13 | | 0.567848 | | 3 2 | 2 1 | 14 | | -0.330409 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.064163 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.064163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057587 ******************************************************************************* -------------------------- 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= 0.392947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096529952 8.4260866245 2 0.3132409816 8.5237207001 3 0.3922188861 10.6728188035 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.954867438312633 @@ 4 2 -106.951279451944160 @@ 4 3 -106.872301547445829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2436 % Double Excitation Contribution (+/-): 0.6600 % / 2.0963 % ||T1||/||T2|| : 5.9397 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 | | 0.574411 | | 2 3 | 2 1 | 29 | | -0.347499 | | 3 2 | 1 1 | 13 | | 0.574411 | | 3 2 | 2 1 | 14 | | -0.347500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007178 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007178 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007743 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007844 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007844 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007743 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016685 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007630 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022986 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015551 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018306 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011325 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010550 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012886 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012749 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013653 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011691 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013042 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015507 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017083 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009021 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010187 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008072 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009298 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009297 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011083 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010228 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012338 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011746 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021272 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023848 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028831 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012609 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015956 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011346 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013532 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015030 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018057 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007003 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008226 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009537 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010808 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006682 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007980 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007810 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012016 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011060 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015737 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010159 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007426 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008864 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008115 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009833 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007949 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006844 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010139 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007949 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006844 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010139 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017094 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023513 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032637 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018332 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009225 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013498 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012749 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013653 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011691 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.013042 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015506 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.017083 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009021 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010187 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008072 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009298 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009297 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011083 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023513 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032637 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018332 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016685 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007630 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022986 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007003 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008226 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009537 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010808 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009225 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013498 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018306 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011325 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010550 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012886 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010228 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012338 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015551 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006682 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007980 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021272 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028831 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015956 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013532 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018057 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017094 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011746 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007810 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012016 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015737 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010159 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008864 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009833 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023848 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011060 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012609 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011346 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007426 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015030 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.006641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1218 % Double Excitation Contribution (+/-): 0.6953 % / 2.1829 % ||T1||/||T2|| : 5.8089 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 | | -0.585150 | | 2 3 | 2 1 | 29 | | 0.338582 | | 3 2 | 1 1 | 13 | | 0.585148 | | 3 2 | 2 1 | 14 | | -0.338580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007335 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007335 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007921 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007921 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007921 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007921 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017101 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007814 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023499 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015965 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018443 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011368 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010444 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012649 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013048 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013950 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011946 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013341 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015825 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017416 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009209 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010387 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008207 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009466 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009484 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011295 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010402 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012551 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012434 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021812 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024970 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029517 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013196 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016308 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011872 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013773 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015611 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018342 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006882 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008075 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009345 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010568 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007767 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007708 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011925 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011318 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015471 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010068 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007696 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008668 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008192 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009462 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008119 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006989 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010329 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008119 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006989 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010329 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.018229 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024549 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033668 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018911 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.010445 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.014086 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013048 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013950 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011946 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013341 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.015825 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017416 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009209 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010387 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008207 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009466 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009484 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011295 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024549 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033668 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018912 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017101 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007814 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023500 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006882 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.008075 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009345 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010568 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010445 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.014086 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018443 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011368 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010444 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012649 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010402 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012552 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015965 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007767 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021813 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.029517 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.016308 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.013774 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.018342 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.018229 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.012434 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007708 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011925 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015471 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010068 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008668 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009462 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024970 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011318 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013196 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.011872 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007696 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015611 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.006786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9457 % Double Excitation Contribution (+/-): 0.8620 % / 2.1923 % ||T1||/||T2|| : 5.6339 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 | | 0.377480 | | 2 3 | 2 1 | 29 | | 0.556744 | | 3 2 | 1 1 | 13 | | 0.377444 | | 3 2 | 2 1 | 14 | | 0.556687 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007487 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007598 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007598 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007488 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010651 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016053 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010981 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.030769 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.017690 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016394 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007193 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021797 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007793 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008814 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009012 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009117 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.010050 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010019 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010842 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007204 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007967 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007769 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.028158 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015519 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019716 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020603 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012583 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010345 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007236 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008419 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010833 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012884 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.011698 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.013102 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010505 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011730 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.014867 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.016829 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.008341 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.009577 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008246 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009483 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008670 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010442 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010297 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.012422 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016151 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019367 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.023421 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.026981 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008999 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.015510 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011102 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013477 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014018 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016989 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011869 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016445 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022814 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.011985 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007576 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009833 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016859 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021864 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008815 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009013 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.009118 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.010051 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010020 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010843 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007205 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007968 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016446 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022817 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.011986 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010652 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016055 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.011699 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.013103 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.010506 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011731 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.014869 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.016830 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.008342 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.009578 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008247 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009484 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016861 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021866 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.030772 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.017692 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016395 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007194 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021799 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007793 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007770 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010982 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007577 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009834 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008671 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010443 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010298 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.012423 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015521 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020605 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.010346 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008420 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012885 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011870 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.028161 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016153 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019369 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.026984 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.015512 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013478 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016991 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019718 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.023423 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012584 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009000 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007236 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011103 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010834 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.006991 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= 0.392219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309646 8.425899 2 0.313234 8.523532 3 0.392211 10.672618 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.872308942263544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2436 % Double Excitation Contribution (+/-): 0.6600 % / 2.0963 % ||T1||/||T2|| : 5.9396 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 | | 0.574415 | | 2 3 | 2 1 | 29 | | -0.347494 | | 3 2 | 1 1 | 13 | | 0.574415 | | 3 2 | 2 1 | 14 | | -0.347494 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007178 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007178 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007743 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007844 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007844 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007743 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016685 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007630 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022986 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015551 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018306 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011325 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010550 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012885 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012749 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013653 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011691 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013042 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015507 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017083 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009022 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010187 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008072 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009298 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009298 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011083 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010228 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012338 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011746 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021272 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023849 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028831 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012609 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015956 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011346 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013533 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015030 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018057 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007002 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008226 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009537 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010808 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006682 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007980 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007809 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012016 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011060 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015736 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010158 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007425 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008863 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008115 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009833 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007949 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006844 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010139 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007949 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006844 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010139 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017094 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023513 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032637 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018332 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009225 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013497 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012749 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013653 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011691 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.013042 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015507 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.017083 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009022 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010187 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008072 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009298 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009298 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011083 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023513 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032637 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018332 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016685 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007630 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022986 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007002 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008226 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009537 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010808 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009225 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013497 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018306 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011325 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010550 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012885 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010228 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012338 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015551 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006682 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007980 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021272 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028831 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015956 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013533 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018057 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017094 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011746 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007809 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012016 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015736 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010158 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008863 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009833 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023849 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011060 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012609 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011346 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007425 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015030 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.006641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1218 % Double Excitation Contribution (+/-): 0.6953 % / 2.1829 % ||T1||/||T2|| : 5.8089 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 | | -0.585150 | | 2 3 | 2 1 | 29 | | 0.338582 | | 3 2 | 1 1 | 13 | | 0.585148 | | 3 2 | 2 1 | 14 | | -0.338580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007335 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007335 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007921 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007921 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007921 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007921 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017101 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007814 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023499 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015965 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018443 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011368 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010444 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012649 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013048 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013950 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011946 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013341 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015825 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017416 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009209 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010387 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008207 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009466 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009484 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011295 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010402 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012551 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012434 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021812 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024970 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029517 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013196 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016308 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011872 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013773 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015611 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018342 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006882 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008075 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009345 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010568 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007767 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007708 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011925 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011318 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015471 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010068 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007696 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008668 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008192 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009462 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008119 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006989 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010329 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008119 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006989 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010329 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.018229 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024549 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033668 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018911 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.010445 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.014086 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013048 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013950 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011946 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013341 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.015825 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017416 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009209 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010387 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008207 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009466 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009484 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011295 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024549 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033668 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018912 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017101 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007814 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023500 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006882 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.008075 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009345 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010568 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010445 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.014086 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018443 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011368 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010444 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012649 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010402 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012552 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015965 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007767 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021813 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.029517 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.016308 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.013774 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.018342 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.018229 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.012434 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007708 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011925 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015471 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010068 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008668 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009462 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024970 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011318 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013196 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.011872 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007696 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015611 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.006786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9457 % Double Excitation Contribution (+/-): 0.8620 % / 2.1923 % ||T1||/||T2|| : 5.6339 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 | | 0.377473 | | 2 3 | 2 1 | 29 | | 0.556748 | | 3 2 | 1 1 | 13 | | 0.377437 | | 3 2 | 2 1 | 14 | | 0.556691 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007487 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007598 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007598 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007488 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010651 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016053 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010981 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.030769 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.017690 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016394 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007193 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021797 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007793 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008814 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009012 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009117 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.010050 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010018 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010842 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007204 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007967 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007769 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.028158 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015519 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019716 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020603 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012582 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010344 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007236 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008419 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010833 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012884 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.011698 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.013102 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010505 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011730 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.014867 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.016829 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.008341 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.009577 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008246 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009483 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008670 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010442 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010297 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.012422 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016151 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019367 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.023421 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.026981 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008999 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.015510 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011102 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013477 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014018 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016989 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011869 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016444 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022814 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.011985 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007576 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009833 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016859 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021864 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008815 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009013 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.009118 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.010051 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010019 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010843 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007205 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007968 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016446 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022816 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.011986 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010652 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016054 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.011699 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.013104 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.010506 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011731 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.014869 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.016830 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.008342 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.009578 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008247 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009484 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016861 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021866 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.030772 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.017692 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016396 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007194 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021799 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007793 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007770 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010982 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007577 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009834 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008671 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010443 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010298 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.012423 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015521 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020605 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.010345 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008420 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012885 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011870 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.028161 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016153 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019369 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.026984 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.015512 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013478 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016991 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019718 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.023423 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012584 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009000 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007236 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011103 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010834 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.006991 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= 0.313234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309664 8.426390 2 0.313272 8.524570 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.951248226632188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3253 % Double Excitation Contribution (+/-): 0.6392 % / 2.0356 % ||T1||/||T2|| : 6.0322 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 | | 0.574658 | | 2 3 | 2 1 | 29 | | -0.347597 | | 3 2 | 1 1 | 13 | | 0.574658 | | 3 2 | 2 1 | 14 | | -0.347597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007171 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007171 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007730 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007833 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007833 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007730 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016578 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007596 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022938 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014965 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018027 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011171 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010487 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012859 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012349 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013290 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011423 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.012776 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015231 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016826 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008913 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010084 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008003 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009228 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009274 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011057 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010212 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012319 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011346 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020624 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023241 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028203 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012302 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015618 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011231 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013416 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014986 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018009 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006809 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008049 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009394 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010676 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006667 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007963 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007510 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011704 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.010804 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015437 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009994 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007359 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008795 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008091 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009808 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007893 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006814 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010132 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007893 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006814 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010132 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016583 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022941 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032071 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018026 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008955 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013210 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012349 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013290 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011423 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012776 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015231 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.016826 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008913 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010084 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008003 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009228 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009274 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011057 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022941 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032071 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018026 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016578 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007596 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022938 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006809 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008049 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009394 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010676 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008955 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013210 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018027 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011171 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010487 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012859 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010212 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012319 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014965 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006667 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007963 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020624 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028203 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015618 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013416 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018009 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016583 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011346 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007510 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011704 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015437 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009994 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008795 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009808 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023241 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010804 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012302 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011231 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007359 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014986 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.006542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2051 % Double Excitation Contribution (+/-): 0.6730 % / 2.1219 % ||T1||/||T2|| : 5.8974 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 | | -0.585564 | | 2 3 | 2 1 | 29 | | 0.338497 | | 3 2 | 1 1 | 13 | | 0.585563 | | 3 2 | 2 1 | 14 | | -0.338497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007331 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007331 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007910 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007910 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007910 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007910 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016991 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007781 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023459 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015378 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018164 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011217 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010378 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012619 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012636 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013578 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011665 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013067 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015542 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017154 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009098 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010283 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008137 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009397 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009464 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011274 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010390 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012537 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012018 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021165 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024343 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028892 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012878 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015967 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011753 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013657 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015570 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018304 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.007893 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009199 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010431 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007747 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007422 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011635 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011051 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015181 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009912 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007622 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008596 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008161 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009438 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008067 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006962 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010330 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008067 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006962 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010330 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017772 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023995 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033103 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018605 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.010252 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013828 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.012636 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013578 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011665 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013067 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.015543 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017154 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009098 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010283 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008137 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009397 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009464 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011274 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023995 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033103 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018605 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.016991 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007781 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023459 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007893 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009199 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010431 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010252 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013828 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018164 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011217 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010378 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012619 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010390 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012537 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015378 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007747 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021165 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.028892 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015967 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.013657 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.018304 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.017772 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.012018 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007422 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011635 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015181 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009912 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008596 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009438 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024343 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011051 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012878 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.011753 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007622 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015570 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197185 Printed all double excitations greater than 0.006687 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309661 8.426297 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.954859712739349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3283 % Double Excitation Contribution (+/-): 0.6383 % / 2.0334 % ||T1||/||T2|| : 6.0357 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 | | 0.574674 | | 2 3 | 2 1 | 29 | | -0.347596 | | 3 2 | 1 1 | 13 | | 0.574674 | | 3 2 | 2 1 | 14 | | -0.347596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007170 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007170 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007729 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007833 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007833 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007729 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016575 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007595 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022936 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014945 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018018 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011166 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010487 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012861 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012334 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013275 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011409 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.012761 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015219 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016813 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008908 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010078 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007998 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009223 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009272 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011055 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010210 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012316 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011329 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020602 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023213 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028179 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012291 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015607 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011227 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013413 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014983 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018007 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006805 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008043 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009390 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010672 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006667 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007963 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007506 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011698 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.010794 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015431 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009990 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007357 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008794 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008090 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009810 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007890 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006812 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010131 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007890 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006812 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010131 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016562 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022914 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032042 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018014 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008950 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013202 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012334 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013275 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011409 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012761 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015219 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.016813 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008908 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010078 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007998 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009223 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009272 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011055 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022914 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032042 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018014 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016575 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007595 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022936 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006805 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008043 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009390 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010672 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008950 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013202 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018018 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011166 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010487 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012861 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010210 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012316 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014945 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006667 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007963 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020602 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028179 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015607 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013413 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018007 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016562 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011329 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007506 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011698 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015431 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009990 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008794 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009810 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023213 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010794 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012291 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011227 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007357 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014983 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.006538 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9792313235 Total MP2 energy: -107.2585843785 Total CC2 energy: -107.2626743458 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2252791 | 6.13016 | 49443.046 | 92.11 | | ^1A1 | 2 | 0.2824344 | 7.68543 | 61987.195 | 92.56 | | ^1A1 | 3 | 0.2885508 | 7.85187 | 63329.583 | 91.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2243451 | 6.10474 | 49238.055 | 96.83 | | ^3A1 | 2 | 0.2772792 | 7.54515 | 60855.760 | 97.48 | | ^3A1 | 3 | 0.2810008 | 7.64642 | 61672.553 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2173441 | 5.91423 | 47701.519 | 92.04 | | ^1B1 | 2 | 0.2915076 | 7.93232 | 63978.514 | 92.23 | | ^1B1 | 3 | 0.2996467 | 8.15380 | 65764.846 | 92.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2167869 | 5.89907 | 47579.214 | 97.12 | | ^3B1 | 2 | 0.2904525 | 7.90361 | 63746.956 | 97.00 | | ^3B1 | 3 | 0.2971768 | 8.08659 | 65222.774 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2173441 | 5.91423 | 47701.519 | 92.04 | | ^1B2 | 2 | 0.2915076 | 7.93232 | 63978.514 | 92.23 | | ^1B2 | 3 | 0.2996467 | 8.15380 | 65764.846 | 92.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2167869 | 5.89907 | 47579.214 | 97.12 | | ^3B2 | 2 | 0.2904525 | 7.90361 | 63746.956 | 97.00 | | ^3B2 | 3 | 0.2971768 | 8.08659 | 65222.774 | 97.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2824342 | 7.68542 | 61987.133 | 92.17 | | ^1A2 | 2 | 0.2837056 | 7.72002 | 62266.171 | 92.43 | | ^1A2 | 3 | 0.3586125 | 9.75834 | 78706.352 | 92.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2810032 | 7.64649 | 61673.071 | 97.32 | | ^3A2 | 2 | 0.2834023 | 7.71177 | 62199.607 | 97.19 | | ^3A2 | 3 | 0.3577674 | 9.73534 | 78520.858 | 97.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0373952497 2 ^1A1 -106.9802398996 3 ^1A1 -106.9741235315 1 ^3A1 -107.0383292572 2 ^3A1 -106.9853950993 3 ^3A1 -106.9816735144 1 ^1B1 -107.0453302294 2 ^1B1 -106.9711667845 3 ^1B1 -106.9630276583 1 ^3B1 -107.0458874931 2 ^3B1 -106.9722218398 3 ^3B1 -106.9654975170 1 ^1B2 -107.0453302294 2 ^1B2 -106.9711667845 3 ^1B2 -106.9630276583 1 ^3B2 -107.0458874931 2 ^3B2 -106.9722218398 3 ^3B2 -106.9654975170 1 ^1A2 -106.9802401823 2 ^1A2 -106.9789687926 3 ^1A2 -106.9040618173 1 ^3A2 -106.9816711564 2 ^3A2 -106.9792720805 3 ^3A2 -106.9049069904 Total SCF energy: -106.9792313235 Total RSTAR energy: -107.2626743458 Total CCSD energy: -107.2558888157 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2655663 | 7.22643 | 58285.071 | 95.37 | | ^1A1 | 2 | 0.3127344 | 8.50994 | 68637.264 | 95.28 | | ^1A1 | 3 | 0.3291959 | 8.95788 | 72250.141 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2632620 | 7.16372 | 57779.322 | 98.36 | | ^3A1 | 2 | 0.3034924 | 8.25845 | 66608.886 | 98.62 | | ^3A1 | 3 | 0.3093938 | 8.41903 | 67904.082 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2514825 | 6.84319 | 55194.027 | 95.15 | | ^1B1 | 2 | 0.3282931 | 8.93331 | 72052.016 | 95.40 | | ^1B1 | 3 | 0.3323780 | 9.04447 | 72948.546 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2488633 | 6.77191 | 54619.176 | 98.41 | | ^3B1 | 2 | 0.3259120 | 8.86852 | 71529.406 | 98.44 | | ^3B1 | 3 | 0.3285454 | 8.94017 | 72107.370 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2514825 | 6.84319 | 55194.027 | 95.15 | | ^1B2 | 2 | 0.3282931 | 8.93331 | 72052.016 | 95.40 | | ^1B2 | 3 | 0.3323780 | 9.04447 | 72948.546 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2488633 | 6.77191 | 54619.176 | 98.41 | | ^3B2 | 2 | 0.3259120 | 8.86852 | 71529.406 | 98.44 | | ^3B2 | 3 | 0.3285454 | 8.94017 | 72107.370 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3127336 | 8.50991 | 68637.095 | 95.10 | | ^1A2 | 2 | 0.3140447 | 8.54559 | 68924.854 | 95.34 | | ^1A2 | 3 | 0.3942866 | 10.72908 | 86535.902 | 95.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3093912 | 8.41896 | 67903.524 | 98.52 | | ^3A2 | 2 | 0.3135715 | 8.53271 | 68820.990 | 98.45 | | ^3A2 | 3 | 0.3929470 | 10.69263 | 86241.900 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9903224887 2 ^1A1 -106.9431544259 3 ^1A1 -106.9266929472 1 ^3A1 -106.9926268496 2 ^3A1 -106.9523963973 3 ^3A1 -106.9464950495 1 ^1B1 -107.0044063213 2 ^1B1 -106.9275956740 3 ^1B1 -106.9235107807 1 ^3B1 -107.0070255349 2 ^3B1 -106.9299768581 3 ^3B1 -106.9273434613 1 ^1B2 -107.0044063213 2 ^1B2 -106.9275956740 3 ^1B2 -106.9235107807 1 ^3B2 -107.0070255349 2 ^3B2 -106.9299768581 3 ^3B2 -106.9273434613 1 ^1A2 -106.9431551967 2 ^1A2 -106.9418440689 3 ^1A2 -106.8616022306 1 ^3A2 -106.9464975928 2 ^3A2 -106.9423173120 3 ^3A2 -106.8629418027 Total SCF energy: -106.9792313235 Total RSTAR energy: -107.2558888157 Total CC3 energy: -107.2645204335 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2615494 | 7.11712 | 57403.459 | 91.21 | | ^1A1 | 2 | 0.3121588 | 8.49427 | 68510.935 | 92.10 | | ^1A1 | 3 | 0.3254874 | 8.85696 | 71436.231 | 90.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2598695 | 7.07141 | 57034.753 | 96.52 | | ^3A1 | 2 | 0.3046609 | 8.29024 | 66865.331 | 97.50 | | ^3A1 | 3 | 0.3096631 | 8.42636 | 67963.193 | 97.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2494092 | 6.78677 | 54738.989 | 91.38 | | ^1B1 | 2 | 0.3259160 | 8.86863 | 71530.301 | 91.58 | | ^1B1 | 3 | 0.3318865 | 9.03109 | 72840.667 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2476988 | 6.74023 | 54363.597 | 96.95 | | ^3B1 | 2 | 0.3241741 | 8.82123 | 71147.996 | 96.90 | | ^3B1 | 3 | 0.3286162 | 8.94210 | 72122.916 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2494092 | 6.78677 | 54738.989 | 91.38 | | ^1B2 | 2 | 0.3259160 | 8.86863 | 71530.301 | 91.58 | | ^1B2 | 3 | 0.3318865 | 9.03109 | 72840.667 | 91.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2476988 | 6.74023 | 54363.597 | 96.95 | | ^3B2 | 2 | 0.3241741 | 8.82123 | 71147.996 | 96.90 | | ^3B2 | 3 | 0.3286162 | 8.94210 | 72122.916 | 97.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3121600 | 8.49431 | 68511.201 | 91.71 | | ^1A2 | 2 | 0.3135502 | 8.53213 | 68816.307 | 91.92 | | ^1A2 | 3 | 0.3932463 | 10.70078 | 86307.585 | 91.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3096607 | 8.42630 | 67962.672 | 97.33 | | ^3A2 | 2 | 0.3132722 | 8.52457 | 68755.301 | 97.21 | | ^3A2 | 3 | 0.3922115 | 10.67262 | 86080.472 | 96.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0029710269 2 ^1A1 -106.9523616406 3 ^1A1 -106.9390330139 1 ^3A1 -107.0046509748 2 ^3A1 -106.9598595665 3 ^3A1 -106.9548573398 1 ^1B1 -107.0151112463 2 ^1B1 -106.9386043976 3 ^1B1 -106.9326339302 1 ^3B1 -107.0168216571 2 ^3B1 -106.9403463071 3 ^3B1 -106.9359042455 1 ^1B2 -107.0151112463 2 ^1B2 -106.9386043976 3 ^1B2 -106.9326339302 1 ^3B2 -107.0168216571 2 ^3B2 -106.9403463071 3 ^3B2 -106.9359042455 1 ^1A2 -106.9523604294 2 ^1A2 -106.9509702644 3 ^1A2 -106.8712741380 1 ^3A2 -106.9548597127 2 ^3A2 -106.9512482266 3 ^3A2 -106.8723089423 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6037.900 734.790 Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 40 minutes 40 seconds Total wall time used in DALTON: 12 minutes 15 seconds Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare079.cluster