************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:12:14 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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 0.51242410 Isotope 1 3 : 0.00000000 0.00000000 -1.38757590 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3875759041 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.179675 0.000000 1.000000 0.000000 IC 5.179675 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 97569.64 MHz ( 3.254573 cm-1) @ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638 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 1.06 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.20 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383668 -2.703704 -1.484247 -0.632788 -0.179869 -0.104924 Huckel EWMO eigenvalues for symmetry : 2 -0.742387 -0.117613 Huckel EWMO eigenvalues for symmetry : 3 -0.742387 -0.117613 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:12:14 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.486537544 2.14D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.959116 @ MULPOP Li 0.78; F -0.78; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.659085923 7.01D-01 -1.73D-01 4 1 1 0 Virial theorem: -V/T = 1.992166 @ MULPOP Li 0.29; F -0.29; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.682519287 2.34D-01 -2.34D-02 4 1 1 0 Virial theorem: -V/T = 1.980970 @ MULPOP Li 0.31; F -0.31; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.687143916 5.71D-02 -4.62D-03 4 1 1 0 Virial theorem: -V/T = 1.984426 @ MULPOP Li 0.26; F -0.26; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.687824964 1.55D-02 -6.81D-04 4 1 1 0 Virial theorem: -V/T = 1.984185 @ MULPOP Li 0.26; F -0.26; ----------------------------------------------------------------------------- @ 6 -106.687891152 3.22D-03 -6.62D-05 4 1 1 0 Virial theorem: -V/T = 1.984223 @ MULPOP Li 0.26; F -0.26; ----------------------------------------------------------------------------- @ 7 -106.687893463 5.63D-04 -2.31D-06 4 1 1 0 Virial theorem: -V/T = 1.984239 @ MULPOP Li 0.26; F -0.26; ----------------------------------------------------------------------------- @ 8 -106.687893510 9.74D-05 -4.77D-08 4 1 1 0 Virial theorem: -V/T = 1.984238 @ MULPOP Li 0.26; F -0.26; ----------------------------------------------------------------------------- @ 9 -106.687893512 1.76D-05 -1.69D-09 4 1 1 0 Virial theorem: -V/T = 1.984238 @ MULPOP Li 0.26; F -0.26; ----------------------------------------------------------------------------- @ 10 -106.687893512 2.64D-06 -4.69D-11 4 1 1 0 Virial theorem: -V/T = 1.984238 @ MULPOP Li 0.26; F -0.26; ----------------------------------------------------------------------------- @ 11 -106.687893512 4.37D-07 -9.81D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.687893512214 4.37D-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 -26.13378125 -2.45171392 -1.40037325 -0.51513059 0.01372252 0.05894875 0.12039314 0.19559383 0.24050490 0.29744761 0.39848809 0.58306504 0.74927033 0.75702559 0.76921765 1.00119231 1.15029301 1.36648460 1.63386682 2.38955606 2.58871866 3.29404489 3.95603623 5.13349657 2 B1 -0.56857220 0.04267421 0.15729623 0.27076693 0.44409115 0.74550405 0.78094611 0.89192958 1.08244081 1.48232066 2.88326632 4.48887773 7.44392102 7.48003652 9.22381384 9.55313433 3 B2 -0.56857220 0.04267421 0.15729623 0.27076693 0.44409115 0.74550405 0.78094611 0.89192958 1.08244081 1.48232066 2.88326632 4.48887773 7.44392102 7.48003652 9.22381384 9.55313433 4 A2 0.24050490 0.75702559 0.76921765 2.58871866 7.44424586 9.12986955 E(LUMO) : 0.01372252 au (symmetry 1) - E(HOMO) : -0.51513059 au (symmetry 1) ------------------------------------------ gap : 0.52885311 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.569 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.687893512214 @ Nuclear repulsion: 14.210526315789 @ Electronic energy: -120.898419828004 @ Final gradient norm: 0.000000436648 Date and time (Linux) : Wed Oct 9 17:12:14 2019 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0001 0.9649 0.1806 -0.0367 0.0336 -0.0169 -0.0565 2 Li :s 0.0003 0.1521 -0.7775 1.2365 -0.2087 0.0967 -0.9388 3 Li :s 0.0046 -0.0648 0.2027 -0.4020 0.4681 -0.1836 -0.5541 4 Li :s 0.0003 -0.0761 0.3869 -0.6149 -1.2963 0.9496 2.7806 5 Li :pz 0.0057 0.0257 -0.6374 1.6716 0.0148 0.5226 0.9851 6 Li :pz -0.0032 -0.0171 0.3327 -0.9317 0.0170 -1.0040 0.4110 7 Li :pz -0.0021 -0.0088 0.2443 -0.6350 0.5114 1.0411 -0.9218 8 Li :dxx -0.0004 -0.0032 0.0295 -0.0471 -0.0155 -0.0162 -0.0006 9 Li :dyy -0.0004 -0.0032 0.0295 -0.0471 -0.0155 -0.0162 -0.0006 10 Li :dzz -0.0001 0.0061 -0.0140 0.0634 -0.0220 0.0311 0.0501 11 Li :dxx -0.0006 -0.0033 0.0274 -0.0357 0.0951 -0.0608 -0.3463 12 Li :dyy -0.0006 -0.0033 0.0274 -0.0357 0.0951 -0.0608 -0.3463 13 Li :dzz -0.0005 -0.0038 0.0310 -0.0808 0.0829 -0.1675 -0.4868 14 Li :fxxz 0.0001 0.0001 0.0097 -0.0241 0.0045 0.0240 -0.0302 15 Li :fyyz 0.0001 0.0001 0.0097 -0.0241 0.0045 0.0240 -0.0302 16 Li :fzzz 0.0001 0.0025 0.0008 -0.0047 0.0065 0.0240 -0.0416 17 F :s 0.9943 -0.0034 0.0028 0.0122 -0.0012 0.0057 0.0097 18 F :s -0.0184 0.1985 -0.9535 0.0564 0.0223 -0.0308 0.0355 19 F :s 0.0075 -0.0016 -0.0133 0.0311 -0.0051 0.0018 0.0069 20 F :s -0.0034 -0.0621 0.1792 -0.5144 0.0883 -0.1791 -0.2979 21 F :pz -0.0004 -0.1206 -0.0006 -0.9815 0.0324 -0.0476 0.0095 22 F :pz 0.0001 0.0117 0.0289 -0.0101 0.0002 -0.0139 0.0093 23 F :pz 0.0009 0.0251 -0.0119 0.0186 -0.0239 0.0569 0.1887 27 F :dxx 0.0030 -0.0016 -0.0134 0.0237 -0.0062 0.0051 0.0095 28 F :dyy 0.0030 -0.0016 -0.0134 0.0237 -0.0062 0.0051 0.0095 29 F :dzz 0.0029 0.0086 -0.0215 0.0377 -0.0005 -0.0019 0.0001 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0846 0.0000 0.0055 0.1434 -0.2011 -0.0083 -0.0000 2 Li :s 0.7241 0.0000 -0.2029 -0.3590 -0.7648 -0.2113 -0.0000 3 Li :s 0.5376 -0.0000 0.7823 -0.8789 0.6415 1.4586 0.0000 4 Li :s -1.4593 -0.0000 0.7865 -1.7434 1.1989 0.3068 0.0000 5 Li :pz -0.7390 -0.0000 1.9923 -0.0016 1.5253 0.1636 0.0000 6 Li :pz 1.9097 0.0000 -2.5285 -0.9615 -2.3032 -0.4568 -0.0000 7 Li :pz -0.4557 0.0000 -0.1961 0.3235 -0.1291 0.0510 -0.0000 8 Li :dxx -0.1052 0.1312 -0.2006 -0.0487 0.4056 -0.2493 0.6590 9 Li :dyy -0.1052 -0.1312 -0.2006 -0.0487 0.4056 -0.2493 -0.6590 10 Li :dzz -0.0253 -0.0000 0.1235 -0.2376 -0.0565 -0.0957 0.0000 11 Li :dxx 0.4037 -0.5877 0.0211 0.7536 -0.5078 -0.0664 -0.4135 12 Li :dyy 0.4037 0.5877 0.0211 0.7536 -0.5078 -0.0664 0.4135 13 Li :dzz -0.2171 -0.0000 -0.9421 0.8930 -0.0061 -0.4576 -0.0000 14 Li :fxxz -0.0909 0.0187 0.0344 0.1204 0.2832 0.4674 -0.2115 15 Li :fyyz -0.0909 -0.0187 0.0344 0.1204 0.2832 0.4674 0.2115 16 Li :fzzz -0.0968 -0.0000 0.0610 0.1520 0.3014 -0.3086 0.0000 17 F :s -0.0100 -0.0000 0.0321 -0.0213 0.0063 0.0115 0.0000 18 F :s -0.1382 -0.0000 0.2431 -0.1070 -0.2160 -0.0197 0.0000 19 F :s -0.0630 -0.0000 -0.0834 -0.0192 0.1577 0.0894 0.0000 20 F :s 0.3607 0.0000 -0.0041 0.6711 -1.3302 -0.1414 -0.0000 21 F :pz -0.0155 0.0000 0.2180 0.0135 0.1409 0.0811 -0.0000 22 F :pz 0.0630 -0.0000 -0.0635 0.0013 -0.1008 -0.0556 0.0000 23 F :pz 0.0275 0.0000 0.4170 -0.4194 -0.1339 0.8214 -0.0000 24 F :dxx -0.0046 0.0003 -0.0113 0.0006 0.0147 0.0070 0.0011 25 F :dyy -0.0046 -0.0003 -0.0113 0.0006 0.0147 0.0070 -0.0011 26 F :dzz -0.0059 -0.0000 -0.0074 -0.0014 0.0110 0.0065 0.0000 27 F :dxx -0.0464 -0.0091 -0.0506 -0.0277 0.1300 0.0833 0.0089 28 F :dyy -0.0464 0.0091 -0.0506 -0.0277 0.1300 0.0833 -0.0089 29 F :dzz -0.0533 -0.0000 -0.0818 0.0036 0.1116 0.0479 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.6163 -0.2091 -0.2002 -0.9454 3.2381 0.8389 0.0000 2 Li :px 0.2722 0.5942 1.9938 1.5120 -3.5140 -0.6160 -0.0000 3 Li :px 0.2452 -1.1882 -0.9531 -0.0395 -0.6390 -0.2744 -0.0000 4 Li :dxz -0.0452 -0.0240 0.0481 -0.3754 -0.3526 -0.2735 0.0000 5 Li :dxz -0.0098 0.0873 -0.3945 1.1429 0.4070 0.4364 -0.0000 6 Li :fxxx 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 -0.2041 7 Li :fxyy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 0.6124 8 Li :fxzz -0.0014 -0.0244 -0.0724 -0.1228 0.1561 0.7525 0.0000 9 F :px -0.8843 0.0602 -0.1311 -0.2024 -0.2960 0.0085 -0.0000 10 F :px -0.0428 0.0025 -0.0411 0.1064 0.1087 -0.0167 0.0000 11 F :px 0.0068 0.0235 -0.0114 0.0461 -0.0996 -0.6438 -0.0000 13 F :dxz 0.0270 -0.0017 0.0089 -0.0039 -0.0290 0.0209 -0.0000 Orbital 8 9 10 11 1 Li :px -0.0075 -8.6469 -8.4045 8.5747 2 Li :px 1.3563 3.8999 4.9200 -4.4666 3 Li :px -0.3773 3.5007 3.0987 -3.3007 4 Li :dxz -1.8683 -1.7396 -2.3035 1.6145 5 Li :dxz 0.5494 0.4240 -0.1370 -0.2277 6 Li :fxxx -0.2393 0.3746 0.0163 -0.1661 7 Li :fxyy -0.2393 0.3746 0.0163 -0.1661 8 Li :fxzz -0.8447 -0.3362 -0.9962 0.3123 9 F :px 0.2352 0.3684 -0.0782 0.3745 10 F :px -0.0110 0.2940 -1.6733 -0.1553 11 F :px 1.4497 1.4284 4.8958 -2.5436 12 F :dxz 0.0006 0.0195 0.0149 -0.0021 13 F :dxz -0.0573 -0.0136 0.0955 1.1898 14 F :fxxx -0.0018 -0.0216 0.1052 0.0221 15 F :fxyy -0.0018 -0.0216 0.1052 0.0221 16 F :fxzz 0.0005 -0.0200 0.1057 0.0144 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.6163 -0.2091 -0.2002 -0.9454 3.2381 0.8389 0.0000 2 Li :py 0.2722 0.5942 1.9938 1.5120 -3.5140 -0.6160 -0.0000 3 Li :py 0.2452 -1.1882 -0.9531 -0.0395 -0.6390 -0.2744 -0.0000 4 Li :dyz -0.0452 -0.0240 0.0481 -0.3754 -0.3526 -0.2735 0.0000 5 Li :dyz -0.0098 0.0873 -0.3945 1.1429 0.4070 0.4364 -0.0000 6 Li :fxxy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 0.6124 7 Li :fyyy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 -0.2041 8 Li :fyzz -0.0014 -0.0244 -0.0724 -0.1228 0.1561 0.7525 0.0000 9 F :py -0.8843 0.0602 -0.1311 -0.2024 -0.2960 0.0085 -0.0000 10 F :py -0.0428 0.0025 -0.0411 0.1064 0.1087 -0.0167 -0.0000 11 F :py 0.0068 0.0235 -0.0114 0.0461 -0.0996 -0.6438 -0.0000 13 F :dyz 0.0270 -0.0017 0.0089 -0.0039 -0.0290 0.0209 -0.0000 Orbital 8 9 10 11 1 Li :py -0.0075 -8.6469 -8.4045 8.5747 2 Li :py 1.3563 3.8999 4.9200 -4.4666 3 Li :py -0.3773 3.5007 3.0987 -3.3007 4 Li :dyz -1.8683 -1.7396 -2.3035 1.6145 5 Li :dyz 0.5494 0.4240 -0.1370 -0.2277 6 Li :fxxy -0.2393 0.3746 0.0163 -0.1661 7 Li :fyyy -0.2393 0.3746 0.0163 -0.1661 8 Li :fyzz -0.8447 -0.3362 -0.9962 0.3123 9 F :py 0.2352 0.3684 -0.0782 0.3745 10 F :py -0.0110 0.2940 -1.6733 -0.1553 11 F :py 1.4497 1.4284 4.8958 -2.5436 12 F :dyz 0.0006 0.0195 0.0149 -0.0021 13 F :dyz -0.0573 -0.0136 0.0955 1.1898 14 F :fxxy -0.0018 -0.0216 0.1052 0.0221 15 F :fyyy -0.0018 -0.0216 0.1052 0.0221 16 F :fyzz 0.0005 -0.0200 0.1057 0.0144 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2625 -1.3179 0.6042 -0.3817 0.0679 0.1433 2 Li :dxy 1.1754 0.8270 -0.3420 0.1528 -0.0430 -0.0557 3 Li :fxyz -0.0373 0.4231 0.9115 -0.3146 0.0072 0.1213 4 F :dxy -0.0006 -0.0022 0.0182 -0.0066 -0.0292 1.1740 5 F :dxy 0.0182 -0.0179 -0.0152 1.0893 0.0079 -0.6571 6 F :fxyz -0.0012 0.0014 0.0004 -0.0069 1.0007 0.0311 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:12:14 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1338 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4517 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 : -106.9545796806816611 Iter. 1: Coupled cluster CC2 energy : -106.9544602255844268 Iter. 2: Coupled cluster CC2 energy : -106.9570435696093540 Iter. 3: Coupled cluster CC2 energy : -106.9578048020753300 Iter. 4: Coupled cluster CC2 energy : -106.9577042822850643 Iter. 5: Coupled cluster CC2 energy : -106.9576989380324932 Iter. 6: Coupled cluster CC2 energy : -106.9577372659602332 Iter. 7: Coupled cluster CC2 energy : -106.9577390181145518 Iter. 8: Coupled cluster CC2 energy : -106.9577365586919768 Iter. 9: Coupled cluster CC2 energy : -106.9577367240589751 Iter. 10: Coupled cluster CC2 energy : -106.9577367399102599 Iter. 11: Coupled cluster CC2 energy : -106.9577367444334044 CC2 energy converged to within 0.10D-07 is -106.957736744433 Final 2-norm of the CC vector function: 5.32644627D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6878935122 Total MP2 energy: -106.9545796807 Total CC2 energy: -106.9577367444 +--------------------------------------------+ ! 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. 30 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 0.2266854568 6.1684250599 2 0.3073083248 8.3622848975 3 0.3553334884 9.6691160744 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.731051287631217 @@ 1 2 -106.650428419617199 @@ 1 3 -106.602403256074012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9622 % Double Excitation Contribution : 7.0378 % ||T1||/||T2|| : 3.6344 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 | | 0.820690 | | 1 1 | 2 2 | 30 | | -0.284533 | | 1 1 | 3 2 | 31 | | 0.349307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.072896 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.056839 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.063084 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.056839 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.063084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.192834 Printed all double excitations greater than 0.053058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9293 % Double Excitation Contribution : 7.0707 % ||T1||/||T2|| : 3.6253 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 | | 0.222611 | | 1 1 | 2 2 | 30 | | 0.849419 | | 1 1 | 3 2 | 31 | | 0.283167 | | 1 1 | 4 2 | 32 | | 0.207600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.089084 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.055712 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055811 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058931 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.055713 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055812 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192800 Printed all double excitations greater than 0.053181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5337 % Double Excitation Contribution : 7.4663 % ||T1||/||T2|| : 3.5204 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 | | 0.442205 | | 1 1 | 3 2 | 31 | | -0.810302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.075164 | | 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.056641 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.062312 | | 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.056640 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.062312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054649 -------------------------- 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. 30 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 0.2253614764 6.1323977195 2 0.3044696113 8.2850395746 3 0.3546872242 9.6515303332 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.732375268067969 @@ 1 2 -106.653267133088193 @@ 1 3 -106.603049520190837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4343 % Double Excitation Contribution (+/-): 0.8952 % / 1.6706 % ||T1||/||T2|| : 6.1624 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 | | 0.831218 | | 1 1 | 2 2 | 30 | | -0.307720 | | 1 1 | 3 2 | 31 | | 0.353616 | | 1 1 | 4 2 | 32 | | -0.209671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.035797 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.032039 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.032040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2978 % Double Excitation Contribution (+/-): 0.9479 % / 1.7543 % ||T1||/||T2|| : 6.0006 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 | | 0.248421 | | 1 1 | 2 2 | 30 | | 0.849809 | | 1 1 | 3 2 | 31 | | 0.296992 | | 1 1 | 4 2 | 32 | | 0.216213 | | 1 1 | 6 2 | 34 | | -0.215083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.038253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0220 % Double Excitation Contribution (+/-): 1.0464 % / 1.9316 % ||T1||/||T2|| : 5.7078 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 | | 0.455548 | | 1 1 | 3 2 | 31 | | -0.822965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.037142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034514 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994685728 8.1489543942 2 0.3109216340 8.4606080428 3 0.3798395087 10.3359588104 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.658268171600383 @@ 2 2 -106.646815110403480 @@ 2 3 -106.577897235696668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9206 % Double Excitation Contribution : 7.0794 % ||T1||/||T2|| : 3.6229 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 | | 0.864324 | | 2 1 | 2 2 | 17 | | -0.392336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061970 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.056235 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.064527 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060016 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.055213 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063757 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.082123 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.054286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192791 Printed all double excitations greater than 0.053214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3857 % Double Excitation Contribution : 6.6143 % ||T1||/||T2|| : 3.7575 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 | | 0.820641 | | 1 2 | 2 1 | 32 | | -0.300421 | | 1 2 | 3 1 | 33 | | 0.333656 | | 1 2 | 4 1 | 34 | | -0.204044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067064 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.053530 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.071222 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.055267 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.060265 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.060322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193273 Printed all double excitations greater than 0.051436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8896 % Double Excitation Contribution : 7.1104 % ||T1||/||T2|| : 3.6144 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 | | 0.393639 | | 2 1 | 2 2 | 17 | | 0.849356 | | 2 1 | 4 2 | 19 | | 0.218829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.074260 | | 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.063333 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.065128 | | 1 1 2 1 | 11 23 1 1 | 41 23 | 1449 | 0.056997 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.062585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053331 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2983393115 8.1182256293 2 0.3089716102 8.4075451960 3 0.3784621238 10.2984782592 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.659397432964411 @@ 2 2 -106.648765134201255 @@ 2 3 -106.579274620651148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2927 % Double Excitation Contribution (+/-): 0.9068 % / 1.8005 % ||T1||/||T2|| : 5.9948 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 | | 0.875130 | | 2 1 | 2 2 | 17 | | -0.412662 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.041562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.032908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7408 % Double Excitation Contribution (+/-): 0.7004 % / 1.5588 % ||T1||/||T2|| : 6.5775 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 | | 0.825827 | | 1 2 | 2 1 | 32 | | -0.323113 | | 1 2 | 3 1 | 33 | | 0.335823 | | 1 2 | 4 1 | 34 | | -0.228622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.033303 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.030104 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.030257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.030061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2364 % Double Excitation Contribution (+/-): 0.9450 % / 1.8185 % ||T1||/||T2|| : 5.9317 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 | | 0.417842 | | 2 1 | 2 2 | 17 | | 0.859674 | | 2 1 | 4 2 | 19 | | 0.233961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033248 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994685728 8.1489543942 2 0.3109216340 8.4606080428 3 0.3798395087 10.3359588104 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.658268171600383 @@ 3 2 -106.646815110403480 @@ 3 3 -106.577897235696668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9206 % Double Excitation Contribution : 7.0794 % ||T1||/||T2|| : 3.6229 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 | | 0.864324 | | 3 1 | 2 2 | 17 | | -0.392336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060016 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.055213 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063757 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061970 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.056235 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.064527 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.082123 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.054286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192791 Printed all double excitations greater than 0.053214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3857 % Double Excitation Contribution : 6.6143 % ||T1||/||T2|| : 3.7575 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 | | 0.820641 | | 1 3 | 2 1 | 38 | | -0.300421 | | 1 3 | 3 1 | 39 | | 0.333656 | | 1 3 | 4 1 | 40 | | -0.204044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.055267 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.060322 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067064 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.053530 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.071222 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.060265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193273 Printed all double excitations greater than 0.051436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8896 % Double Excitation Contribution : 7.1104 % ||T1||/||T2|| : 3.6144 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 | | 0.393639 | | 3 1 | 2 2 | 17 | | 0.849356 | | 3 1 | 4 2 | 19 | | 0.218829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.074260 | | 3 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056997 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.062585 | | 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.063333 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.065128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.053331 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2983393115 8.1182256293 2 0.3089716102 8.4075451960 3 0.3784621238 10.2984782592 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.659397432964411 @@ 3 2 -106.648765134201255 @@ 3 3 -106.579274620651148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2927 % Double Excitation Contribution (+/-): 0.9068 % / 1.8005 % ||T1||/||T2|| : 5.9948 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 | | 0.875130 | | 3 1 | 2 2 | 17 | | -0.412662 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.041562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.032908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7408 % Double Excitation Contribution (+/-): 0.7004 % / 1.5588 % ||T1||/||T2|| : 6.5775 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 | | 0.825827 | | 1 3 | 2 1 | 38 | | -0.323113 | | 1 3 | 3 1 | 39 | | 0.335823 | | 1 3 | 4 1 | 40 | | -0.228622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.030257 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.033303 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.030104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.030061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2364 % Double Excitation Contribution (+/-): 0.9450 % / 1.8185 % ||T1||/||T2|| : 5.9317 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 | | 0.417842 | | 3 1 | 2 2 | 17 | | 0.859674 | | 3 1 | 4 2 | 19 | | 0.233961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033248 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3816441375 10.3850652566 2 0.3829233386 10.4198740886 3 0.4404298392 11.9847055717 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.576092606948038 @@ 4 2 -106.574813405871197 @@ 4 3 -106.517306905244553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3725 % Double Excitation Contribution : 6.6275 % ||T1||/||T2|| : 3.7535 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 | | 0.611851 | | 2 3 | 2 1 | 29 | | -0.282246 | | 3 2 | 1 1 | 13 | | 0.611825 | | 3 2 | 2 1 | 14 | | -0.282232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012132 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012132 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.013677 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013397 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013397 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.013678 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.021060 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.023236 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023262 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035604 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.031181 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024961 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.016108 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.022066 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.015683 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.012194 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.011549 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.048904 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.017367 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029578 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017375 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.021138 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014465 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.015979 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042434 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.038553 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043245 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.021508 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.030997 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.027537 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.017252 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012632 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012306 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.019321 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.014088 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.020163 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013738 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010581 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010987 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012430 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.016012 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017789 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013664 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010986 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012430 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.016012 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017789 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013663 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027757 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047770 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.043495 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.049381 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013244 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020899 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.021066 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023240 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011550 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048904 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017369 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029580 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017376 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.021139 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047769 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.043496 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049385 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023264 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035605 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.031182 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.017253 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012633 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013245 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020900 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.016110 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.022069 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015684 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.012194 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014465 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.015979 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024963 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042434 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.038553 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043248 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.021509 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.030999 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.027538 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027759 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012306 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.019322 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.014090 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.020165 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013739 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.193259 Printed all double excitations greater than 0.010298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5358 % Double Excitation Contribution : 6.4642 % ||T1||/||T2|| : 3.8039 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 | | 0.614236 | | 2 3 | 2 1 | 29 | | -0.278987 | | 3 2 | 1 1 | 13 | | -0.614125 | | 3 2 | 2 1 | 14 | | 0.278936 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012185 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012187 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013736 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.013736 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013738 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.013738 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.021178 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.023365 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023346 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035717 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.031300 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.024628 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.015220 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021315 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.015421 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.011998 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.011608 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.049150 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.017447 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.029706 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017454 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.021231 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.014525 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.016042 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042245 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.038603 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043453 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.021652 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.031300 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.027757 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.017018 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012475 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.011517 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.018198 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.013806 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019699 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013940 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010614 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011033 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012487 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.016081 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017865 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013720 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011030 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012484 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.016078 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017863 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.013719 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.024627 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046684 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.043352 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049346 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.018197 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.021185 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023372 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011611 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.049157 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017450 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029713 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017459 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.021235 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046693 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.043358 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049353 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023351 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035725 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.031306 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.017022 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012477 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.018203 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.015224 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021318 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015423 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.012001 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014528 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.016044 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024634 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042252 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.038608 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043460 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.021657 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.031307 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.027763 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024634 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.011519 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.018203 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.013809 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019701 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013942 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193428 Printed all double excitations greater than 0.010170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0538 % Double Excitation Contribution : 6.9462 % ||T1||/||T2|| : 3.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.959342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.084524 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.059152 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.064557 | | 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.058479 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.070536 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.064557 | | 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.058479 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.070536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192929 Printed all double excitations greater than 0.052711 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3795462815 10.3279796925 2 0.3826531483 10.4125218369 3 0.4408714313 11.9967219033 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.578190462889893 @@ 4 2 -106.575083596155721 @@ 4 3 -106.516865313168367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6590 % Double Excitation Contribution (+/-): 0.7306 % / 1.6104 % ||T1||/||T2|| : 6.4588 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 | | 0.615048 | | 2 3 | 2 1 | 29 | | -0.302843 | | 3 2 | 1 1 | 13 | | 0.615004 | | 3 2 | 2 1 | 14 | | -0.302821 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006719 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006865 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006866 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006720 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009385 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.010541 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010545 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011622 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011664 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017917 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015671 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010626 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008184 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011328 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008510 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.006597 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.022673 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.024468 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008263 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008698 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.014166 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014822 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008242 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008695 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009484 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010590 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007142 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007253 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.007549 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.008013 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014829 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020365 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.016842 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019034 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.019486 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021536 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010338 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010786 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.014751 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015603 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013146 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013839 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008562 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009215 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006449 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006727 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.008458 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007097 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008402 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010300 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007569 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007467 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006230 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007814 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008026 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.006132 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008917 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006640 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006852 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006229 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007814 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008026 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.006132 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008917 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.006640 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006852 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012027 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023037 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.021511 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024610 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009317 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009387 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010544 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010546 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011624 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022674 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024468 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008264 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008699 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.014168 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014824 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008243 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008696 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009484 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010591 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023038 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.021512 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024612 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011666 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017919 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015672 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008563 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009215 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006450 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006727 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009318 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008185 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011329 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008511 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006597 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007143 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007254 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.007549 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008013 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010628 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020366 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019035 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021538 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010788 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015605 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013840 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012028 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014829 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008458 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007097 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010301 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007468 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016843 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.019488 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008403 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010340 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.014753 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007570 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.006120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5473 % Double Excitation Contribution (+/-): 0.7616 % / 1.6910 % ||T1||/||T2|| : 6.3065 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 | | 0.626346 | | 2 3 | 2 1 | 29 | | -0.286351 | | 3 2 | 1 1 | 13 | | -0.626308 | | 3 2 | 2 1 | 14 | | 0.286333 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006859 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006859 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006860 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006860 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.009616 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.010794 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.010808 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.011908 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011936 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018317 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.016017 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011120 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008112 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011065 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008138 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.006267 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023215 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025052 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008455 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008894 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.014469 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015144 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008433 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008897 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009695 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010823 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.007295 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007406 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.007702 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.008179 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015637 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021062 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017599 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019564 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.020246 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.022012 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010766 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011002 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.015183 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015850 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013488 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014091 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008110 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008735 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006401 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008539 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.006786 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008503 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009974 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007472 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006926 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006365 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007978 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008197 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009107 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006775 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006995 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006364 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007978 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008197 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009107 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.006775 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006994 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013986 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024270 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022210 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025295 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006374 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010132 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009618 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010797 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010809 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011910 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.023216 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.025053 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008456 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008895 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.014471 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015145 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008433 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008898 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009695 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010824 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024270 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022211 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025298 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011937 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018318 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016018 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008111 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008736 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006401 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006375 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010133 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008112 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011066 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008139 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006267 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007295 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007406 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.007703 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008179 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011121 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021062 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019565 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.022014 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011003 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015851 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014091 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013986 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015637 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008540 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.006787 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009975 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006926 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.017600 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.020248 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008503 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010767 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.015184 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007472 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.006264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2585 % Double Excitation Contribution (+/-): 0.9449 % / 1.7967 % ||T1||/||T2|| : 5.9562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.980248 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.043032 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.036050 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.036050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033115 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 : -106.9577367444334044 Iter. 1: Coupled cluster CCSD energy : -106.9501512173749802 Iter. 2: Coupled cluster CCSD energy : -106.9526285549692233 Iter. 3: Coupled cluster CCSD energy : -106.9537736765602034 Iter. 4: Coupled cluster CCSD energy : -106.9536749544262904 Iter. 5: Coupled cluster CCSD energy : -106.9536406513166895 Iter. 6: Coupled cluster CCSD energy : -106.9536370665644256 Iter. 7: Coupled cluster CCSD energy : -106.9536304594060567 Iter. 8: Coupled cluster CCSD energy : -106.9536299897016960 Iter. 9: Coupled cluster CCSD energy : -106.9536315293362776 Iter. 10: Coupled cluster CCSD energy : -106.9536316207657904 Iter. 11: Coupled cluster CCSD energy : -106.9536317864546220 Iter. 12: Coupled cluster CCSD energy : -106.9536318553946472 Iter. 13: Coupled cluster CCSD energy : -106.9536318413180993 Iter. 14: Coupled cluster CCSD energy : -106.9536318166964008 Iter. 15: Coupled cluster CCSD energy : -106.9536318164983015 CCSD energy converged to within 0.10D-07 is -106.953631816498 Final 2-norm of the CC vector function: 1.09382701D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6878935122 Total RSTAR energy: -106.9577367444 Total CCSD energy: -106.9536318165 +--------------------------------------------+ ! 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 0.2605905911 7.0910306961 2 0.3440705836 9.3626368463 3 0.3970653271 10.8046971722 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.693041225390800 @@ 1 2 -106.609561232876587 @@ 1 3 -106.556566489398548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5476 % Double Excitation Contribution : 4.4524 % ||T1||/||T2|| : 4.6325 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 | | 0.804498 | | 1 1 | 2 2 | 30 | | -0.315299 | | 1 1 | 3 2 | 31 | | 0.362764 | | 1 1 | 4 2 | 32 | | -0.231028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.050232 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | -0.043007 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.044593 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.044593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6372 % Double Excitation Contribution : 4.3628 % ||T1||/||T2|| : 4.6820 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 | | 0.251150 | | 1 1 | 2 2 | 30 | | 0.823700 | | 1 1 | 3 2 | 31 | | 0.330114 | | 1 1 | 4 2 | 32 | | 0.224986 | | 1 1 | 6 2 | 34 | | -0.211439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.061188 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.043206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6378 % Double Excitation Contribution : 4.3622 % ||T1||/||T2|| : 4.6823 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 | | 0.492257 | | 1 1 | 3 2 | 31 | | -0.786960 | | 1 1 | 4 2 | 32 | | 0.204749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.049510 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.042507 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.042976 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.042976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041772 -------------------------- 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 0.2558806465 6.9628665825 2 0.3387172207 9.2169644315 3 0.3947583955 10.7419223711 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.697751170047866 @@ 1 2 -106.614914595781528 @@ 1 3 -106.558873420958335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4742 % Double Excitation Contribution (+/-): 0.4395 % / 1.0863 % ||T1||/||T2|| : 8.0338 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 | | 0.802566 | | 1 1 | 2 2 | 30 | | -0.340684 | | 1 1 | 3 2 | 31 | | 0.367745 | | 1 1 | 4 2 | 32 | | -0.244475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.005471 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.005351 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.009666 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.006806 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.006002 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.007232 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.006453 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.007023 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.010513 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.008759 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009876 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | -0.007136 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.006452 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.023623 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.009475 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.021045 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.011877 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.012641 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.010736 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012709 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.006691 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.009389 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008604 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.005602 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.005309 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.005044 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.009814 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.009751 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.005508 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.005350 | | 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.006675 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.006717 | | 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005932 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | -0.008422 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.006963 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.008878 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.014173 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018056 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.013598 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.016466 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.018142 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.022735 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009302 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012107 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.015765 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.019405 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.012512 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.015640 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005319 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006253 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005163 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007403 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.005722 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.007224 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006776 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.009206 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.005505 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.006179 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007872 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.005456 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.006832 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006289 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.008699 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005251 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006683 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.008911 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.011621 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.008169 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009953 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.006500 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005227 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.004994 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006793 | | 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | 0.005997 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | -0.008422 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.006963 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.008878 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.014173 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018056 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.013598 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.016466 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.018142 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.022734 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009302 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012107 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.015765 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.019405 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.012512 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.015640 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005319 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006253 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005163 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007403 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.005722 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.007225 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006776 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.009206 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.005505 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.006179 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007872 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.005456 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.006832 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006289 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.008699 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005251 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006683 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.008911 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.011621 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.008169 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009953 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.006500 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005227 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.004994 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006793 | | 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | 0.005997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.004941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4937 % Double Excitation Contribution (+/-): 0.4464 % / 1.0599 % ||T1||/||T2|| : 8.0863 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 | | 0.272988 | | 1 1 | 2 2 | 30 | | 0.805075 | | 1 1 | 3 2 | 31 | | 0.353208 | | 1 1 | 4 2 | 32 | | 0.225582 | | 1 1 | 6 2 | 34 | | -0.269321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | -0.005396 | | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009607 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.007286 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | -0.006096 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | -0.007030 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | -0.006370 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | 0.007128 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | -0.010190 | | 1 1 1 1 | 2 12 2 1 | 30 12 | (-) 447 | 0.004910 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009007 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.009169 | | 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | -0.006967 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.010577 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.010387 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.007560 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.007339 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.023518 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.008893 | | 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | -0.004996 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.020828 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.015357 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.013353 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.009862 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.011435 | | 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.006660 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011460 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.009367 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.005847 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.005899 | | 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.005546 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006105 | | 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | -0.005764 | | 1 1 1 1 | 12 6 2 2 | 40 34 | (-) 814 | 0.005912 | | 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | -0.006188 | | 2 1 2 1 | 8 2 1 1 | 64 2 | (-) 2018 | -0.004934 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.008506 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.005477 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.006437 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.005389 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.005485 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.006886 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.008016 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.005760 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.006754 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.005286 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007280 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008477 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.014122 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.016461 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.014813 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.017958 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.016307 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.019852 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.011144 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013867 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013562 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.017158 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.014191 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.016999 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | 0.005372 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | 0.006228 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006409 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.007634 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.006874 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007431 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.007938 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.009476 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.005359 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006732 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.008083 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.005937 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007148 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005912 | | 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005115 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.005940 | | 2 1 2 1 | 7 6 1 2 | 63 34 | (-) 1987 | 0.005030 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (+) 2114 | -0.005262 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006191 | | 3 1 3 1 | 8 2 1 1 | 79 2 | (-) 3083 | -0.004934 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.008506 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.005477 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.006438 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.005389 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.005485 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.006886 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.008017 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.005760 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.006754 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.005286 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007280 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008477 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.014122 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.016460 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.014813 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.017958 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.016307 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.019852 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.011144 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013867 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013562 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.017158 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.014191 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.016999 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | 0.005372 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | 0.006228 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006408 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.007634 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.006874 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007431 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.007938 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.009476 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.005359 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006732 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.008083 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.005937 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007148 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005912 | | 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005115 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.005940 | | 3 1 3 1 | 7 6 1 2 | 78 34 | (-) 3037 | 0.005030 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (+) 3194 | -0.005262 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.004909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5063 % Double Excitation Contribution (+/-): 0.4582 % / 1.0355 % ||T1||/||T2|| : 8.1208 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 | | 0.446207 | | 1 1 | 3 2 | 31 | | -0.657900 | | 1 1 | 4 2 | 32 | | 0.199385 | | 2 2 | 1 1 | 57 | | 0.283237 | | 2 2 | 2 1 | 58 | | -0.198696 | | 3 3 | 1 1 | 72 | | 0.285190 | | 3 3 | 2 1 | 73 | | -0.199978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.005253 | | 1 1 1 1 | 13 3 2 1 | 41 3 | (+) 823 | 0.007877 | | 1 1 1 1 | 16 3 2 1 | 44 3 | (-) 949 | -0.005513 | | 1 1 1 1 | 18 3 2 1 | 46 3 | (+) 1038 | 0.004963 | | 1 1 1 1 | 18 3 2 1 | 46 3 | (-) 1038 | 0.005881 | | 1 1 1 1 | 3 4 2 1 | 31 4 | (-) 469 | 0.005363 | | 1 1 1 1 | 3 6 2 1 | 31 6 | (-) 471 | -0.006021 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.005708 | | 1 1 1 1 | 3 8 2 1 | 31 8 | (-) 473 | 0.008573 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.005043 | | 1 1 1 1 | 3 13 2 1 | 31 13 | (-) 478 | 0.007348 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.005048 | | 1 1 1 1 | 3 15 2 1 | 31 15 | (-) 480 | -0.008038 | | 1 1 1 1 | 3 19 2 1 | 31 19 | (-) 484 | 0.005878 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.007113 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.008343 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.014950 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.011924 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.008306 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.007401 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.005395 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.006488 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.007004 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.020309 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007470 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.017250 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.010342 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | 0.010448 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.008705 | | 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | -0.010336 | | 1 1 1 1 | 20 3 2 2 | 48 31 | (-) 1159 | 0.005516 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.005873 | | 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | -0.005083 | | 2 1 2 1 | 10 3 1 1 | 66 3 | (-) 2148 | 0.006860 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.006292 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010296 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007907 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009106 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.009618 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.010823 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.010684 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.006504 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.007706 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.008186 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.009611 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.007809 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.009237 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | 0.005157 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.008498 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.011007 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.015651 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.011563 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.013760 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.014107 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.018689 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (+) 1984 | 0.007938 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | 0.010009 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.012561 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.015695 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | -0.010485 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.013084 | | 2 1 2 1 | 11 3 1 2 | 67 31 | (-) 2242 | -0.005168 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005749 | | 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.004931 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.006165 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.007090 | | 2 1 2 1 | 4 7 1 2 | 60 35 | (-) 1805 | -0.005533 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.005237 | | 3 1 3 1 | 10 3 1 1 | 81 3 | (-) 3243 | 0.006860 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.006306 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010305 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007896 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009107 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.009615 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.010826 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.010680 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.006504 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.007706 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.008187 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.009610 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.007808 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.009237 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | 0.005149 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.008507 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.011001 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.015659 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.011563 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.013760 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.014105 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.018692 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (+) 3034 | 0.007938 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | 0.010009 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.012561 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.015695 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | -0.010485 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.013085 | | 3 1 3 1 | 11 3 1 2 | 82 31 | (-) 3352 | -0.005168 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005749 | | 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.004930 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.006208 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007140 | | 3 1 3 1 | 4 7 1 2 | 75 35 | (-) 2810 | -0.005536 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.005273 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.004938 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.006496 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.008526 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007905 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.006903 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.004930 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.005560 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.005425 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.007120 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.005745 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.005213 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.006848 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.006654 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.005096 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.005987 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.005335 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.007145 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.007493 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.005943 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.005778 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.005259 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.006888 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.006709 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005966 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.005130 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006030 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.005372 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.004973 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.006543 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.008586 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.004899 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007960 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.006952 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.004965 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.005597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.004889 ******************************************************************************* -------------------------- 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 0.3334247311 9.0729484631 2 0.3367007923 9.1620946224 3 0.4166337059 11.3371798464 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.620207085396743 @@ 2 2 -106.616931024223106 @@ 2 3 -106.536998110584733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6624 % Double Excitation Contribution : 4.3376 % ||T1||/||T2|| : 4.6962 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 | | -0.379573 | | 2 1 | 1 2 | 16 | | 0.728364 | | 2 1 | 2 2 | 17 | | -0.419976 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.046503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4910 % Double Excitation Contribution : 4.5090 % ||T1||/||T2|| : 4.6020 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 | | 0.713164 | | 1 2 | 2 1 | 32 | | -0.291087 | | 1 2 | 3 1 | 33 | | 0.303983 | | 1 2 | 4 1 | 34 | | -0.204763 | | 2 1 | 1 2 | 16 | | 0.400572 | | 2 1 | 2 2 | 17 | | -0.210127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.051081 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | -0.042961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6766 % Double Excitation Contribution : 4.3234 % ||T1||/||T2|| : 4.7043 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 | | 0.484334 | | 2 1 | 2 2 | 17 | | 0.791316 | | 2 1 | 4 2 | 19 | | 0.243463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.048232 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.045483 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.042695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041586 ******************************************************************************* -------------------------- 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 0.3306782749 8.9982135894 2 0.3326431584 9.0516807888 3 0.4148400380 11.2883716607 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.622953541552945 @@ 2 2 -106.620988658070502 @@ 2 3 -106.538791778462723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.3691 % / 1.0826 % ||T1||/||T2|| : 8.2392 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 | | 0.649896 | | 1 2 | 2 1 | 32 | | -0.280863 | | 1 2 | 3 1 | 33 | | 0.287527 | | 1 2 | 4 1 | 34 | | -0.215770 | | 2 1 | 1 2 | 16 | | -0.478545 | | 2 1 | 2 2 | 17 | | 0.297825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.004994 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.005026 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.006183 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.005684 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.005210 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.005615 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.006132 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.010180 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.008452 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.010335 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.009789 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.012689 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | 0.006338 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.007837 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.008556 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.010778 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | -0.008351 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.009649 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.005229 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.008792 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.010300 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.008767 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.010268 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.010493 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.012582 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.006210 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.007742 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.008724 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.010723 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.007906 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.009590 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.009077 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.007732 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.006114 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.005628 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.005363 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.008380 | | 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.006993 | | 2 1 1 1 | 9 13 2 2 | 24 41 | (-) 2584 | -0.004960 | | 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.005493 | | 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.007501 | | 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.008533 | | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.017004 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.016214 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.021945 | | 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.010472 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.019258 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.015398 | | 2 1 1 1 | 8 14 2 2 | 23 42 | (-) 2647 | -0.005001 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.005677 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.007168 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.011574 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.014549 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.010819 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.013083 | | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.006878 | | 2 1 1 1 | 3 15 2 2 | 18 43 | (-) 2706 | -0.005035 | | 2 1 1 1 | 1 17 1 2 | 1 45 | (-) 2817 | -0.006129 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.004958 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.006792 | | 2 1 1 1 | 10 17 1 2 | 10 45 | (-) 2826 | -0.005079 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.007018 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.009061 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | -0.006275 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.007639 | | 2 1 1 1 | 3 18 2 2 | 18 46 | (-) 2898 | 0.006113 | | 2 1 1 1 | 7 18 2 2 | 22 46 | (-) 2902 | -0.006100 | | 2 1 1 1 | 8 18 2 2 | 23 46 | (-) 2903 | 0.004873 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.005309 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.006270 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.015400 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.005145 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.012556 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.008122 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.007695 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.006066 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | 0.007061 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.005437 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.006899 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.005052 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.005429 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | 0.005441 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | -0.006504 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.004847 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.005866 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.006848 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.008200 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.005701 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.006877 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.005426 | | 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.008261 | | 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | 0.006552 | | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.005850 | | 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.006478 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.015566 | | 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.005860 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.014712 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.018193 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.006946 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.008439 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.012381 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.015129 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.009711 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.011978 | | 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.006940 | | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.006988 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.008878 | | 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.007905 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.006781 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.005991 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.005847 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | -0.005581 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.007405 | | 1 1 2 1 | 27 15 1 2 | 57 43 | (+) 2745 | 0.004895 | | 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | -0.006171 | | 1 1 2 1 | 28 15 1 2 | 58 43 | (-) 2746 | 0.005344 | | 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.005947 | | 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | 0.005711 | | 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.007427 | | 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | 0.005903 | | 1 1 2 1 | 7 18 1 2 | 37 46 | (-) 2917 | -0.005077 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.013297 | | 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.005700 | | 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.004850 | | 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | -0.005840 | | 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.010965 | | 1 1 2 1 | 7 28 1 2 | 37 56 | (+) 3557 | 0.004950 | | 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.012282 | | 4 1 3 1 | 3 13 1 2 | 61 41 | (-) 2621 | -0.006230 | | 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.008714 | | 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | -0.006120 | | 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.007492 | | 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.006520 | | 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.010160 | | 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.009282 | | 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.006836 | | 2 2 1 2 | 9 4 1 1 | 9 60 | (+) 3785 | 0.005256 | | 1 2 2 2 | 27 1 1 1 | 57 57 | (+) 3641 | -0.004931 | | 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | -0.004991 | | 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.007908 | | 4 2 3 2 | 1 5 1 1 | 59 61 | (+) 3899 | -0.006714 | | 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.007908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.004819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.3955 % / 1.0621 % ||T1||/||T2|| : 8.2221 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 | | 0.464189 | | 1 2 | 2 1 | 32 | | -0.210974 | | 2 1 | 1 2 | 16 | | 0.681181 | | 2 1 | 2 2 | 17 | | -0.392593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.007230 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.007206 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.005712 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.006333 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.008801 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.007994 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.007478 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.007974 | | 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.005105 | | 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.005921 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.006582 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.009108 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.014270 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.011430 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.014587 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.014348 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.017925 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009033 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.011170 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.012765 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.015414 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.011143 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.013642 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005191 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.006427 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.007456 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.012551 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.014687 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.012515 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.014634 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.014975 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.017951 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008865 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.011016 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012463 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.015348 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.011274 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.013618 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005191 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.011492 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.010165 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.005421 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.005839 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.005165 | | 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.006056 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.007657 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.007470 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.007417 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.010839 | | 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.005061 | | 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.005387 | | 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.005313 | | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.011688 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.011361 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.015502 | | 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.007445 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.013698 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.010926 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.005134 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.008299 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.010414 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.007741 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.009364 | | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.005038 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.006234 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.005252 | | 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.005168 | | 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.005976 | | 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | 0.005993 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.005795 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.008136 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.021723 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.007566 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.017873 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.011589 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.010890 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.008639 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.010134 | | 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | 0.005603 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.005068 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.005789 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.008063 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009330 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.005496 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.007010 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.007233 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.008626 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.006391 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.007721 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009115 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.010900 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.005600 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.007605 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.009203 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.005711 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.007036 | | 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.005923 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.011023 | | 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.004861 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.010552 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.013014 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.004969 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.006030 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.008879 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.010830 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.006941 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.008546 | | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.005037 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.006474 | | 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.005875 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.005047 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.005569 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.008552 | | 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.007364 | | 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.008896 | | 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.006228 | | 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.005405 | | 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.006843 | | 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.006304 | | 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.005268 | | 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.005658 | | 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.005658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.004829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4670 % Double Excitation Contribution (+/-): 0.4422 % / 1.0909 % ||T1||/||T2|| : 8.0144 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 | | 0.520356 | | 2 1 | 2 2 | 17 | | 0.799331 | | 2 1 | 4 2 | 19 | | 0.260620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.005512 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.005506 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | -0.006812 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 132 | 0.007038 | | 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.008402 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.005047 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.006705 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006270 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.006017 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.006064 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.005056 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.017136 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.012135 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.010182 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.011868 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.013047 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.013511 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.007440 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.009091 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.009256 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.011575 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.009296 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011194 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.005049 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.005755 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009613 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.011060 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.010305 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.011814 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.011032 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.013231 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.007451 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.009049 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.009207 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.011489 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009312 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011123 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.024636 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.008908 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.020870 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.012319 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.012508 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.010392 | | 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | -0.012171 | | 2 1 1 1 | 1 23 2 1 | 16 23 | (-) 1424 | 0.006515 | | 2 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.010359 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.015420 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.014514 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.016544 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.013844 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.021463 | | 2 1 1 1 | 8 26 1 1 | 8 26 | (-) 1608 | -0.007104 | | 2 1 1 1 | 12 26 1 1 | 12 26 | (+) 1612 | -0.005270 | | 2 1 1 1 | 12 26 1 1 | 12 26 | (-) 1612 | 0.006620 | | 2 1 1 1 | 6 26 2 1 | 21 26 | (-) 1621 | -0.005486 | | 2 1 1 1 | 8 26 2 1 | 23 26 | (+) 1623 | 0.005957 | | 2 1 1 1 | 8 26 2 1 | 23 26 | (-) 1623 | -0.007468 | | 2 1 1 1 | 12 26 2 1 | 27 26 | (+) 1627 | -0.005346 | | 2 1 1 1 | 12 26 2 1 | 27 26 | (-) 1627 | 0.006407 | | 1 1 2 1 | 28 2 1 1 | 58 2 | (-) 122 | -0.004988 | | 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.008407 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.006708 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.017535 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.005584 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.013800 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.009955 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.008715 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.006441 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007633 | | 1 1 2 1 | 6 22 1 1 | 36 22 | (-) 1380 | -0.006642 | | 1 1 2 1 | 8 22 1 1 | 38 22 | (+) 1382 | -0.005371 | | 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.007154 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (+) 1384 | 0.005480 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.010342 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | 0.009333 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | -0.008528 | | 1 1 2 1 | 17 22 1 1 | 47 22 | (-) 1391 | 0.009502 | | 1 1 2 1 | 20 22 1 1 | 50 22 | (+) 1394 | 0.006004 | | 1 1 2 1 | 21 22 1 1 | 51 22 | (-) 1395 | -0.006911 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | -0.009977 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.012161 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.015186 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.018573 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.012634 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.015309 | | 1 1 2 1 | 5 23 1 1 | 35 23 | (+) 1443 | 0.005320 | | 1 1 2 1 | 5 23 1 1 | 35 23 | (-) 1443 | -0.005958 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | -0.007460 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | 0.008635 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | 0.014717 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | -0.017377 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.013852 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.016368 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.018039 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.021674 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | -0.009490 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.012067 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.015130 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.018450 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | 0.012471 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.015288 | | 1 1 2 1 | 20 23 1 1 | 50 23 | (+) 1458 | 0.005127 | | 1 1 2 1 | 20 23 1 1 | 50 23 | (-) 1458 | -0.005965 | | 1 1 2 1 | 16 25 1 1 | 46 25 | (-) 1582 | 0.006547 | | 1 1 2 1 | 22 25 1 1 | 52 25 | (-) 1588 | 0.006354 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.007496 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.009655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.004953 ******************************************************************************* -------------------------- 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 0.3334247311 9.0729484631 2 0.3367007923 9.1620946224 3 0.4166337059 11.3371798464 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.620207085396757 @@ 3 2 -106.616931024223121 @@ 3 3 -106.536998110584733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6624 % Double Excitation Contribution : 4.3376 % ||T1||/||T2|| : 4.6962 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 | | -0.379573 | | 3 1 | 1 2 | 16 | | 0.728364 | | 3 1 | 2 2 | 17 | | -0.419976 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.046503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4910 % Double Excitation Contribution : 4.5090 % ||T1||/||T2|| : 4.6020 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 | | 0.713164 | | 1 3 | 2 1 | 38 | | -0.291087 | | 1 3 | 3 1 | 39 | | 0.303983 | | 1 3 | 4 1 | 40 | | -0.204763 | | 3 1 | 1 2 | 16 | | 0.400572 | | 3 1 | 2 2 | 17 | | -0.210127 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.051081 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | -0.042961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6766 % Double Excitation Contribution : 4.3234 % ||T1||/||T2|| : 4.7043 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 | | 0.484334 | | 3 1 | 2 2 | 17 | | 0.791316 | | 3 1 | 4 2 | 19 | | 0.243463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.048232 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.042695 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.045483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041586 ******************************************************************************* -------------------------- 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 0.3306782749 8.9982135894 2 0.3326431584 9.0516807888 3 0.4148400380 11.2883716607 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.622953541552945 @@ 3 2 -106.620988658070502 @@ 3 3 -106.538791778462738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.3691 % / 1.0826 % ||T1||/||T2|| : 8.2392 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 | | 0.649896 | | 1 3 | 2 1 | 38 | | -0.280863 | | 1 3 | 3 1 | 39 | | 0.287527 | | 1 3 | 4 1 | 40 | | -0.215770 | | 3 1 | 1 2 | 16 | | -0.478545 | | 3 1 | 2 2 | 17 | | 0.297825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.005026 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.004994 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.006183 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.005684 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.005210 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.005615 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.005229 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.010300 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.010268 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.012582 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.007742 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.010723 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.009590 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.006132 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.010180 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.008452 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.010335 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.009789 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.012689 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.006338 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.007837 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.008556 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.010778 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.008351 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.009649 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.009077 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.007732 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.006504 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.005866 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.008200 | | 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.006993 | | 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.007908 | | 3 1 1 1 | 13 21 2 2 | 28 49 | (-) 3100 | -0.004960 | | 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.005493 | | 3 1 1 1 | 1 22 1 2 | 1 50 | (-) 3137 | -0.006230 | | 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.008714 | | 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | -0.006120 | | 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.007492 | | 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.007168 | | 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.014549 | | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.013083 | | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.018193 | | 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.008439 | | 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.015129 | | 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.011978 | | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.006878 | | 3 1 1 1 | 7 23 2 2 | 22 51 | (-) 3222 | -0.005035 | | 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.007639 | | 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.007427 | | 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.006520 | | 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.010160 | | 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.009282 | | 3 1 1 1 | 5 25 2 2 | 20 53 | (-) 3348 | -0.006129 | | 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | 0.005903 | | 3 1 1 1 | 11 26 2 2 | 26 54 | (-) 3418 | -0.005077 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.006877 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.005426 | | 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.007501 | | 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.008533 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.017004 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.016214 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.021945 | | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.013297 | | 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.005700 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.005309 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.006270 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.015400 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.005145 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.012556 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.008122 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.007695 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.006066 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | 0.007061 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | -0.006114 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.005628 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.005363 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.008380 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.005437 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.006899 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.005052 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.005429 | | 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.008261 | | 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | 0.006552 | | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.005850 | | 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.006478 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.015566 | | 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.005860 | | 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.012282 | | 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.010472 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.019258 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.015398 | | 1 1 3 1 | 6 22 1 2 | 42 50 | (-) 3178 | -0.005001 | | 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.005991 | | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.005847 | | 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.007405 | | 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | -0.006171 | | 1 1 3 1 | 11 23 1 2 | 47 51 | (-) 3247 | 0.005344 | | 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.006940 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.006988 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.008878 | | 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.007905 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.006781 | | 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.005947 | | 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | 0.005711 | | 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.006792 | | 1 1 3 1 | 27 24 1 2 | 63 52 | (-) 3327 | -0.005079 | | 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.009061 | | 1 1 3 1 | 1 26 1 2 | 37 54 | (-) 3429 | 0.006113 | | 1 1 3 1 | 5 26 1 2 | 41 54 | (-) 3433 | -0.006100 | | 1 1 3 1 | 6 26 1 2 | 42 54 | (-) 3434 | 0.004873 | | 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.004850 | | 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.006836 | | 3 2 1 2 | 13 12 1 1 | 13 68 | (+) 4301 | 0.005256 | | 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | -0.005840 | | 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.010965 | | 1 2 3 2 | 5 8 1 1 | 41 64 | (+) 4073 | 0.004950 | | 1 2 3 2 | 25 9 1 1 | 61 65 | (+) 4157 | -0.004931 | | 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | -0.004991 | | 1 2 3 2 | 27 13 1 1 | 63 69 | (+) 4415 | -0.006714 | | 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.007908 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | -0.005441 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.004847 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.006848 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.005701 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | 0.008792 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.008767 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.010493 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | -0.006210 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.008724 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | 0.007906 | | 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.006946 | | 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.009711 | | 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.011574 | | 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.004958 | | 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.014712 | | 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | 0.005581 | | 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.007018 | | 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.012381 | | 3 1 2 2 | 12 23 1 1 | 24 53 | (+) 7712 | -0.004895 | | 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | 0.006275 | | 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.005677 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.010819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.004819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.3955 % / 1.0621 % ||T1||/||T2|| : 8.2221 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 | | 0.464189 | | 1 3 | 2 1 | 38 | | -0.210974 | | 3 1 | 1 2 | 16 | | 0.681181 | | 3 1 | 2 2 | 17 | | -0.392593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.007206 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.007230 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.005712 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.006333 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.008801 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.007994 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.007478 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.007974 | | 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.005105 | | 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.005921 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.007456 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.014687 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.014634 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.017951 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.011016 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.015348 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.013618 | | 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005191 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.006582 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009108 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.014270 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.011430 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.014587 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.014348 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.017925 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009033 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.011170 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012765 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.015414 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.011143 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.013642 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005191 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.011492 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.010165 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.005421 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.005839 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.005165 | | 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.006056 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.008626 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.007721 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.010900 | | 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.005061 | | 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.005658 | | 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.006228 | | 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.005405 | | 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.005134 | | 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.010414 | | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.009364 | | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.013014 | | 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.006030 | | 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.010830 | | 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.008546 | | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.005038 | | 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.005252 | | 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.006843 | | 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.006304 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.005600 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009203 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.007036 | | 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.005387 | | 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.005313 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.011688 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.011361 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.015502 | | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.008552 | | 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.005976 | | 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | 0.005993 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.005795 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.008136 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.021723 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.007566 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.017873 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.011589 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.010890 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.008639 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.010134 | | 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | 0.005603 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.005068 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.007657 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.007470 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.007417 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.010839 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.005789 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.008063 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.009330 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.005496 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.007010 | | 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.005923 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.011023 | | 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.004861 | | 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.008896 | | 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.007445 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.013698 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.010926 | | 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.005569 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.005037 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.006474 | | 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.005875 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.005047 | | 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.006234 | | 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.005168 | | 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.005268 | | 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.007364 | | 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.005658 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.007233 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.006391 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009115 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.007605 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.005711 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.006427 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.012551 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.012515 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.014975 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.008865 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.012463 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.011274 | | 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.004969 | | 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.006941 | | 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.008299 | | 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.010552 | | 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.008879 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.007741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.004829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4670 % Double Excitation Contribution (+/-): 0.4422 % / 1.0909 % ||T1||/||T2|| : 8.0144 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 | | 0.520356 | | 3 1 | 2 2 | 17 | | 0.799331 | | 3 1 | 4 2 | 19 | | 0.260620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.005506 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.005512 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | -0.006812 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 132 | 0.007038 | | 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.008407 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.005047 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.006705 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006270 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.006017 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.006064 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.005755 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.011060 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.011814 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.013231 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.009049 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.011489 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011123 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.005056 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.017136 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.012135 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.010182 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.011868 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.013047 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.013511 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.007440 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.009091 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.009256 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.011575 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009296 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011194 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.024636 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.008908 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.020870 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.012319 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.012508 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.010392 | | 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | -0.012171 | | 3 1 1 1 | 1 23 2 1 | 16 23 | (-) 1424 | 0.006515 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.008635 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.017377 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.016368 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.021674 | | 3 1 1 1 | 6 26 1 1 | 6 26 | (-) 1606 | -0.005486 | | 3 1 1 1 | 8 26 1 1 | 8 26 | (-) 1608 | -0.007468 | | 3 1 1 1 | 12 26 1 1 | 12 26 | (-) 1612 | 0.006407 | | 3 1 1 1 | 8 26 2 1 | 23 26 | (-) 1623 | -0.007104 | | 3 1 1 1 | 12 26 2 1 | 27 26 | (+) 1627 | -0.005270 | | 3 1 1 1 | 12 26 2 1 | 27 26 | (-) 1627 | 0.006620 | | 4 1 2 1 | 6 22 1 1 | 36 22 | (-) 1380 | -0.006642 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.012067 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.018450 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.015288 | | 4 1 2 1 | 5 23 1 1 | 35 23 | (-) 1443 | -0.005965 | | 1 1 3 1 | 22 2 1 1 | 58 2 | (-) 122 | -0.004988 | | 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.008402 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.006708 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.017535 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.005584 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.013800 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.009955 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.008715 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.006441 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007633 | | 1 1 3 1 | 2 22 1 1 | 38 22 | (+) 1382 | -0.005371 | | 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.007154 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (+) 1384 | 0.005480 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.010342 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | 0.009333 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | -0.008528 | | 1 1 3 1 | 11 22 1 1 | 47 22 | (-) 1391 | 0.009502 | | 1 1 3 1 | 14 22 1 1 | 50 22 | (+) 1394 | 0.006004 | | 1 1 3 1 | 15 22 1 1 | 51 22 | (-) 1395 | -0.006911 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.007496 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.009655 | | 1 1 3 1 | 4 23 1 1 | 40 23 | (-) 1448 | 0.010359 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | -0.015420 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.014514 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.016544 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.013844 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.021463 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | -0.009977 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.012161 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.015186 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.018573 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.012634 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.015309 | | 1 1 3 1 | 14 23 1 1 | 50 23 | (+) 1458 | 0.005320 | | 1 1 3 1 | 14 23 1 1 | 50 23 | (-) 1458 | -0.005958 | | 1 1 3 1 | 10 25 1 1 | 46 25 | (-) 1582 | 0.006547 | | 1 1 3 1 | 16 25 1 1 | 52 25 | (-) 1588 | 0.006354 | | 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | 0.007460 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | -0.014717 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.013852 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.018039 | | 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | 0.009490 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.015130 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | -0.012471 | | 3 2 2 1 | 6 6 1 2 | 18 21 | (+) 6362 | -0.005127 | | 3 2 2 1 | 1 9 1 2 | 13 24 | (+) 6483 | -0.005957 | | 3 2 2 1 | 5 9 1 2 | 17 24 | (+) 6487 | 0.005346 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.005049 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.009613 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.010305 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.011032 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.007451 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.009207 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.009312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.004953 ******************************************************************************* -------------------------- 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 0.4078844823 11.0991013617 2 0.4093854892 11.1399458367 3 0.4750040271 12.9255170824 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.545747334178969 @@ 4 2 -106.544246327293692 @@ 4 3 -106.478627789408080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6147 % Double Excitation Contribution : 4.3853 % ||T1||/||T2|| : 4.6694 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 | | 0.588989 | | 2 3 | 2 1 | 29 | | -0.330101 | | 3 2 | 1 1 | 13 | | 0.588988 | | 3 2 | 2 1 | 14 | | -0.330100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012787 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012787 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014403 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014281 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014281 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014403 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.009711 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.012026 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020446 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033251 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.028834 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008897 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.014715 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.016761 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.023277 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010254 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019278 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.014749 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.030037 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.010525 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.021754 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014023 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016042 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010254 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012112 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026690 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.025566 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.031373 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016925 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.025626 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.022579 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.014867 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.011937 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.010798 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017097 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.013754 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019573 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.015381 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011297 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009089 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010169 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.013362 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.014838 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011225 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009089 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.010169 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.013362 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.014838 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011225 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016964 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032043 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.031049 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.039212 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.011461 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.019485 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.009711 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.012026 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.030037 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.010525 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021754 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014023 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.016042 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032043 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.031049 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.039212 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020446 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033251 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.028834 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008897 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.014867 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011937 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.011461 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.019485 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.016761 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.023277 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010254 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019278 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.014749 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010254 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012112 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.014715 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026690 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.025566 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.031373 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016925 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025626 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.022579 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016964 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.010798 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017097 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.013754 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019573 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015381 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.008376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8061 % Double Excitation Contribution : 4.1939 % ||T1||/||T2|| : 4.7795 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 | | 0.591358 | | 2 3 | 2 1 | 29 | | -0.327628 | | 3 2 | 1 1 | 13 | | -0.591357 | | 3 2 | 2 1 | 14 | | 0.327628 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012846 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012846 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014488 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014488 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | 0.008223 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.008223 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014488 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.008223 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014488 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.008223 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.009771 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.012085 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.020428 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.033189 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.028842 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008890 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.014549 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.015503 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022137 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009965 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.018789 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.014435 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.030177 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.010554 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021841 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014078 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016113 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.010290 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012160 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026522 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.025517 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.031380 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.016978 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025762 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.022715 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.014788 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011862 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.010338 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.016384 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.013417 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019123 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.008298 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015378 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.011331 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009056 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010195 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.013375 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.014890 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011255 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009056 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.010195 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013375 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.014890 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011255 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.014549 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030731 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.030650 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038856 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.016384 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.009771 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.012085 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.030177 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.010554 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021841 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014078 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.016113 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030731 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.030650 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.038856 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020428 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033189 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.028842 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008890 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.014788 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011862 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.016384 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.015503 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.022137 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009965 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018789 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.014435 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010290 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012160 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.014549 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026522 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.025517 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.031380 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016978 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025762 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.022716 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.014549 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.010338 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.016384 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.013417 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019123 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008298 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015378 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.008192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6077 % Double Excitation Contribution : 4.3923 % ||T1||/||T2|| : 4.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.970040 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.060504 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.050800 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.041966 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.052297 | | 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | -0.045036 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.041966 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.052297 | | 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | -0.045036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041915 ******************************************************************************* -------------------------- 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 0.4041213097 10.9967002255 2 0.4088770968 11.1261117766 3 0.4752493676 12.9321931365 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.549510506803173 @@ 4 2 -106.544754719663061 @@ 4 3 -106.478382448929651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6401 % Double Excitation Contribution (+/-): 0.3280 % / 1.0319 % ||T1||/||T2|| : 8.5167 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 | | 0.581413 | | 2 3 | 2 1 | 29 | | -0.352258 | | 3 2 | 1 1 | 13 | | 0.581413 | | 3 2 | 2 1 | 14 | | -0.352258 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006301 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006301 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007008 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007114 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007114 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007008 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.004845 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.005142 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.005975 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010048 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016388 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014231 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.005656 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008298 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011776 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005429 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010227 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007920 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012804 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014861 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.004704 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.005196 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009410 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010761 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005713 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006911 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006456 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007923 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.005069 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.005080 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.005992 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007596 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012178 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.009648 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012224 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012013 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015155 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007074 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008295 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010298 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012587 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009286 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011117 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006827 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008045 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.005647 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006424 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006908 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.006508 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006423 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009658 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006641 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008064 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.004999 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006021 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005014 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005420 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006582 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007318 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005540 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005014 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005420 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006582 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007318 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005540 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007071 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014999 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015003 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019090 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008584 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.004845 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.005142 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.005975 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012804 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014861 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.004704 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005196 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009410 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010761 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005713 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006911 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006456 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007923 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014999 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015003 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019090 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010048 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016388 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014231 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006827 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008045 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.005647 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006424 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008584 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008298 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011776 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005429 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010227 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007920 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.005069 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.005080 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.005992 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005656 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012178 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012224 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015155 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008295 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012587 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011117 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007071 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007596 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006908 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.006508 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009658 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008064 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006021 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.009648 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012013 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006423 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007074 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010298 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006641 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009286 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.004999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.004665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5710 % Double Excitation Contribution (+/-): 0.3419 % / 1.0871 % ||T1||/||T2|| : 8.3054 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 | | 0.597962 | | 2 3 | 2 1 | 29 | | -0.334538 | | 3 2 | 1 1 | 13 | | -0.597961 | | 3 2 | 2 1 | 14 | | 0.334537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006505 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006505 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007243 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007243 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007243 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007243 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.004959 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.005277 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006130 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010382 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016917 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014676 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.005918 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008422 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011677 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005224 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009859 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007569 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.013144 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015262 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.004831 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.005339 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009652 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011045 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005882 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007114 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006638 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008145 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.005204 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.005207 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006148 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.008154 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012657 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010220 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012651 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.012682 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.015602 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007491 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008532 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010798 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012876 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009695 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011386 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006379 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007556 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005311 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006064 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006826 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.006248 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006541 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009327 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006689 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007564 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.004909 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.005593 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005161 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005584 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006780 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007529 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005691 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005161 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005584 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006780 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007529 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005691 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.008519 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016162 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015707 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.019870 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.005644 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009631 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.004959 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.005277 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.006130 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013144 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015262 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.004831 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005339 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009652 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011045 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005882 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007114 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006638 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008145 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016162 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015707 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019870 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010382 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016917 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014676 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006379 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007556 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.005311 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006064 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005644 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009631 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008422 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011677 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005224 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009859 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007569 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.005204 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.005207 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006148 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005918 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012657 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012651 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015602 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008532 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012876 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011386 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008519 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.008154 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006826 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.006248 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009327 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007564 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.005593 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.010220 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012682 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006541 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007491 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010798 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006689 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009695 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.004909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.004782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4183 % Double Excitation Contribution (+/-): 0.4602 % / 1.1215 % ||T1||/||T2|| : 7.8881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.982743 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.030482 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.025601 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.026595 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.026595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025153 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 : -106.9536318164983015 Iter. 1: Coupled cluster CC3 energy : -106.9614803029406573 Iter. 2: Coupled cluster CC3 energy : -106.9610549607961474 Iter. 3: Coupled cluster CC3 energy : -106.9611476870234839 Iter. 4: Coupled cluster CC3 energy : -106.9611895276455726 Iter. 5: Coupled cluster CC3 energy : -106.9611935889864611 Iter. 6: Coupled cluster CC3 energy : -106.9611894078775407 Iter. 7: Coupled cluster CC3 energy : -106.9611907049881978 Iter. 8: Coupled cluster CC3 energy : -106.9611911008390877 Iter. 9: Coupled cluster CC3 energy : -106.9611908830968048 Iter. 10: Coupled cluster CC3 energy : -106.9611909371820815 Iter. 11: Coupled cluster CC3 energy : -106.9611909388444815 CC3 energy converged to within 0.10D-07 is -106.961190938844 Final 2-norm of the CC vector function: 6.31483803D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6878935122 Total RSTAR energy: -106.9536318165 Total CC3 energy: -106.9611909388 +--------------------------------------------+ ! 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= 0.397065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2585830807 7.0364035596 2 0.3427792769 9.3274986018 3 0.3954080431 10.7596001805 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.702607858125134 @@ 1 2 -106.618411661985448 @@ 1 3 -106.565782895746338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9739 % Double Excitation Contribution : 8.0261 % ||T1||/||T2|| : 3.3852 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 | | 0.790186 | | 1 1 | 2 2 | 30 | | -0.304403 | | 1 1 | 3 2 | 31 | | 0.361250 | | 1 1 | 4 2 | 32 | | -0.222153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.078194 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060284 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.066312 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060284 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.066312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191806 Printed all double excitations greater than 0.056661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3659 % Double Excitation Contribution : 7.6341 % ||T1||/||T2|| : 3.4784 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 | | 0.236710 | | 1 1 | 2 2 | 30 | | 0.810886 | | 1 1 | 3 2 | 31 | | 0.325344 | | 1 1 | 4 2 | 32 | | 0.225373 | | 1 1 | 6 2 | 34 | | -0.207646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.092358 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056710 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055739 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.059585 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056710 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055739 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.192214 Printed all double excitations greater than 0.055260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2429 % Double Excitation Contribution : 7.7571 % ||T1||/||T2|| : 3.4484 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 | | 0.484546 | | 1 1 | 3 2 | 31 | | -0.771747 | | 1 1 | 4 2 | 32 | | 0.197166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.074792 | | 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.056857 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.062651 | | 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.056857 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.062651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.192086 Printed all double excitations greater than 0.055703 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= 0.395408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258586 7.036479 2 0.342775 9.327379 3 0.395411 10.759682 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.565779883640275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9784 % Double Excitation Contribution : 8.0216 % ||T1||/||T2|| : 3.3862 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 | | 0.790203 | | 1 1 | 2 2 | 30 | | -0.304419 | | 1 1 | 3 2 | 31 | | 0.361258 | | 1 1 | 4 2 | 32 | | -0.222161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.078164 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060255 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.066292 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060255 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.066292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191811 Printed all double excitations greater than 0.056645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3659 % Double Excitation Contribution : 7.6341 % ||T1||/||T2|| : 3.4784 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 | | 0.236714 | | 1 1 | 2 2 | 30 | | 0.810884 | | 1 1 | 3 2 | 31 | | 0.325346 | | 1 1 | 4 2 | 32 | | 0.225372 | | 1 1 | 6 2 | 34 | | -0.207646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.092359 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056711 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055739 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.059585 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056711 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055739 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.192214 Printed all double excitations greater than 0.055260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2471 % Double Excitation Contribution : 7.7529 % ||T1||/||T2|| : 3.4494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.484555 | | 1 1 | 3 2 | 31 | | -0.771769 | | 1 1 | 4 2 | 32 | | 0.197168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.074766 | | 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.056833 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.062634 | | 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.056833 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.062634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.192091 Printed all double excitations greater than 0.055688 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= 0.342775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258625 7.037545 2 0.342800 9.328071 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.618390623416090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1177 % Double Excitation Contribution : 7.8823 % ||T1||/||T2|| : 3.4186 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 | | 0.790776 | | 1 1 | 2 2 | 30 | | -0.304886 | | 1 1 | 3 2 | 31 | | 0.361343 | | 1 1 | 4 2 | 32 | | -0.222413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.077170 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.059292 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.065622 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.059292 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.065622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4905 % Double Excitation Contribution : 7.5095 % ||T1||/||T2|| : 3.5095 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 | | 0.237176 | | 1 1 | 2 2 | 30 | | 0.811380 | | 1 1 | 3 2 | 31 | | 0.325634 | | 1 1 | 4 2 | 32 | | 0.225382 | | 1 1 | 6 2 | 34 | | -0.207731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.091283 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.055819 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055080 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058980 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.055819 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055080 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192344 Printed all double excitations greater than 0.054807 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258689 7.039278 Converged root to diff. -0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.702502206101627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3183 % Double Excitation Contribution : 7.6817 % ||T1||/||T2|| : 3.4667 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 | | 0.791538 | | 1 1 | 2 2 | 30 | | -0.305305 | | 1 1 | 3 2 | 31 | | 0.361585 | | 1 1 | 4 2 | 32 | | -0.223053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.075717 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.057899 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.064634 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.057899 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.064634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.192165 Printed all double excitations greater than 0.055432 -------------------------- 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= 0.394758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2553579458 6.9486431744 2 0.3384722232 9.2102977110 3 0.3939163289 10.7190085714 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.705832993039067 @@ 1 2 -106.622718715602574 @@ 1 3 -106.567274609975826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1366 % Double Excitation Contribution (+/-): 0.9196 % / 1.9438 % ||T1||/||T2|| : 5.8244 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 | | 0.799799 | | 1 1 | 2 2 | 30 | | -0.331948 | | 1 1 | 3 2 | 31 | | 0.368498 | | 1 1 | 4 2 | 32 | | -0.239461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037551 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.033948 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.033948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1963 % Double Excitation Contribution (+/-): 0.9203 % / 1.8834 % ||T1||/||T2|| : 5.8879 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 | | 0.259942 | | 1 1 | 2 2 | 30 | | 0.805609 | | 1 1 | 3 2 | 31 | | 0.346000 | | 1 1 | 4 2 | 32 | | 0.230248 | | 1 1 | 6 2 | 34 | | -0.263033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.036125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0582 % Double Excitation Contribution (+/-): 0.9776 % / 1.9642 % ||T1||/||T2|| : 5.7439 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 | | 0.488047 | | 1 1 | 3 2 | 31 | | -0.740852 | | 1 1 | 4 2 | 32 | | 0.210250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.035317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034303 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= 0.393916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255349 6.948400 2 0.338464 9.210064 3 0.393908 10.718771 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.567283332331442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1366 % Double Excitation Contribution (+/-): 0.9196 % / 1.9438 % ||T1||/||T2|| : 5.8244 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 | | 0.799803 | | 1 1 | 2 2 | 30 | | -0.331942 | | 1 1 | 3 2 | 31 | | 0.368497 | | 1 1 | 4 2 | 32 | | -0.239459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037552 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.033948 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.033948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1963 % Double Excitation Contribution (+/-): 0.9203 % / 1.8834 % ||T1||/||T2|| : 5.8879 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 | | 0.259937 | | 1 1 | 2 2 | 30 | | 0.805612 | | 1 1 | 3 2 | 31 | | 0.345995 | | 1 1 | 4 2 | 32 | | 0.230250 | | 1 1 | 6 2 | 34 | | -0.263034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.036125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0582 % Double Excitation Contribution (+/-): 0.9776 % / 1.9642 % ||T1||/||T2|| : 5.7439 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 | | 0.488043 | | 1 1 | 3 2 | 31 | | -0.740854 | | 1 1 | 4 2 | 32 | | 0.210251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.035317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034303 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= 0.338464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255341 6.948173 2 0.338455 9.209840 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.622735543852031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1921 % Double Excitation Contribution (+/-): 0.8983 % / 1.9097 % ||T1||/||T2|| : 5.8833 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 | | 0.799949 | | 1 1 | 2 2 | 30 | | -0.332342 | | 1 1 | 3 2 | 31 | | 0.368449 | | 1 1 | 4 2 | 32 | | -0.239567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037015 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.033579 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.033579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2499 % Double Excitation Contribution (+/-): 0.8996 % / 1.8505 % ||T1||/||T2|| : 5.9466 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 | | 0.260471 | | 1 1 | 2 2 | 30 | | 0.805670 | | 1 1 | 3 2 | 31 | | 0.346276 | | 1 1 | 4 2 | 32 | | 0.230122 | | 1 1 | 6 2 | 34 | | -0.263062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.035681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033167 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255335 6.948007 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.705856378398224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2661 % Double Excitation Contribution (+/-): 0.8698 % / 1.8641 % ||T1||/||T2|| : 5.9648 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 | | 0.800126 | | 1 1 | 2 2 | 30 | | -0.332559 | | 1 1 | 3 2 | 31 | | 0.368613 | | 1 1 | 4 2 | 32 | | -0.239825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036299 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.033084 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.033084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033069 ******************************************************************************* -------------------------- 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= 0.416634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3327613664 9.0548973919 2 0.3360766510 9.1451108750 3 0.4154645665 11.3053659449 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.628429572422860 @@ 2 2 -106.625114287821347 @@ 2 3 -106.545726372336603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5013 % Double Excitation Contribution : 7.4987 % ||T1||/||T2|| : 3.5122 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 | | -0.314256 | | 2 1 | 1 2 | 16 | | 0.746408 | | 2 1 | 2 2 | 17 | | -0.428853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056901 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.059827 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055334 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.058856 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.074500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5497 % Double Excitation Contribution : 7.4503 % ||T1||/||T2|| : 3.5245 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 | | 0.730818 | | 1 2 | 2 1 | 32 | | -0.296569 | | 1 2 | 3 1 | 33 | | 0.315397 | | 1 2 | 4 1 | 34 | | -0.210436 | | 2 1 | 1 2 | 16 | | 0.330890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.061042 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068986 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.057666 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.057623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4731 % Double Excitation Contribution : 7.5269 % ||T1||/||T2|| : 3.5051 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 | | 0.478129 | | 2 1 | 2 2 | 17 | | 0.788098 | | 2 1 | 4 2 | 19 | | 0.243518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.072982 | | 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.061919 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.064616 | | 1 1 2 1 | 11 23 1 1 | 41 23 | 1449 | 0.056307 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.061881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192326 Printed all double excitations greater than 0.054871 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= 0.415465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332759 9.054838 2 0.336075 9.145062 3 0.415467 11.305426 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.545724173782304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5014 % Double Excitation Contribution : 7.4986 % ||T1||/||T2|| : 3.5122 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 | | -0.314272 | | 2 1 | 1 2 | 16 | | 0.746402 | | 2 1 | 2 2 | 17 | | -0.428851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056899 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.059825 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055332 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.058854 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.074498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5498 % Double Excitation Contribution : 7.4502 % ||T1||/||T2|| : 3.5245 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 | | 0.730812 | | 1 2 | 2 1 | 32 | | -0.296567 | | 1 2 | 3 1 | 33 | | 0.315397 | | 1 2 | 4 1 | 34 | | -0.210436 | | 2 1 | 1 2 | 16 | | 0.330902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.061042 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068985 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.057666 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.057622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4761 % Double Excitation Contribution : 7.5239 % ||T1||/||T2|| : 3.5059 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 | | 0.478147 | | 2 1 | 2 2 | 17 | | 0.788106 | | 2 1 | 4 2 | 19 | | 0.243522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.072961 | | 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.061900 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.064606 | | 1 1 2 1 | 11 23 1 1 | 41 23 | 1449 | 0.056289 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.061870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054859 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= 0.336075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332769 9.055113 2 0.336073 9.145011 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.625117955974801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6773 % Double Excitation Contribution : 7.3227 % ||T1||/||T2|| : 3.5576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.318792 | | 2 1 | 1 2 | 16 | | 0.745319 | | 2 1 | 2 2 | 17 | | -0.428075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055521 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.058807 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.057831 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.072972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.192538 Printed all double excitations greater than 0.054121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7041 % Double Excitation Contribution : 7.2959 % ||T1||/||T2|| : 3.5646 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 | | 0.729674 | | 1 2 | 2 1 | 32 | | -0.296057 | | 1 2 | 3 1 | 33 | | 0.314771 | | 1 2 | 4 1 | 34 | | -0.210013 | | 2 1 | 1 2 | 16 | | 0.335564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.059984 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068172 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.056365 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.056764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.192566 Printed all double excitations greater than 0.054022 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332774 9.055238 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.628417049838376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6847 % Double Excitation Contribution : 7.3153 % ||T1||/||T2|| : 3.5595 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 | | -0.318789 | | 2 1 | 1 2 | 16 | | 0.745328 | | 2 1 | 2 2 | 17 | | -0.428117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055474 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.058776 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.057800 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.072918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054094 ******************************************************************************* -------------------------- 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= 0.414840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3306341251 8.9970122109 2 0.3329563709 9.0602037331 3 0.4138299016 11.2608844513 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.630556813749067 @@ 2 2 -106.628234567967581 @@ 2 3 -106.547361037196865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3420 % Double Excitation Contribution (+/-): 0.7656 % / 1.8924 % ||T1||/||T2|| : 6.0516 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 | | 0.483252 | | 1 2 | 2 1 | 32 | | -0.203207 | | 1 2 | 3 1 | 33 | | 0.217569 | | 2 1 | 1 2 | 16 | | -0.651830 | | 2 1 | 2 2 | 17 | | 0.395969 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.032634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4653 % Double Excitation Contribution (+/-): 0.7249 % / 1.8097 % ||T1||/||T2|| : 6.2010 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 | | 0.633597 | | 1 2 | 2 1 | 32 | | -0.278871 | | 1 2 | 3 1 | 33 | | 0.272682 | | 1 2 | 4 1 | 34 | | -0.204787 | | 2 1 | 1 2 | 16 | | 0.511243 | | 2 1 | 2 2 | 17 | | -0.285720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007776 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006770 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009617 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.012648 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018573 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.014067 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017106 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.017071 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020104 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.008680 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010423 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.011981 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013985 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.009028 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011139 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009546 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010280 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.017271 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018940 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.015588 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017208 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017665 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020164 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008495 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010282 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011499 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013910 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009317 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011125 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012383 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009057 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.009199 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008076 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.008223 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011142 | | 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007294 | | 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.006566 | | 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.008441 | | 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.012373 | | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.024127 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.021778 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.028208 | | 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.011722 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.021360 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.015914 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.010342 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.012041 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.019506 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.022786 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.016776 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.019160 | | 2 1 1 1 | 7 15 1 2 | 7 43 | (+) 2695 | -0.007158 | | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.010489 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.007976 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.010089 | | 2 1 1 1 | 10 17 1 2 | 10 45 | (-) 2826 | -0.007118 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.009784 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.011925 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | -0.007269 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.008605 | | 2 1 1 1 | 3 18 2 2 | 18 46 | (-) 2898 | 0.007353 | | 2 1 1 1 | 7 18 2 2 | 22 46 | (-) 2902 | -0.006456 | | 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.009145 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.009008 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.011399 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.025410 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.007686 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.016795 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.009887 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.009376 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.007052 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007825 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.007512 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008173 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.008997 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010016 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.007337 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.008334 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009864 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011250 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.006742 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.008014 | | 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.008789 | | 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | 0.006524 | | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009893 | | 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.011052 | | 1 1 2 1 | 21 13 1 2 | 51 41 | (-) 2611 | 0.006616 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.024534 | | 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.008518 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.021443 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.025105 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.008374 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.009854 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.014614 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.017422 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.010285 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.012554 | | 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.009464 | | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.009253 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.011271 | | 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.008788 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.007130 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (+) 2739 | -0.007249 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.009269 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.007076 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.008439 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | -0.008098 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.010117 | | 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | -0.007107 | | 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.008947 | | 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | 0.006928 | | 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.010032 | | 1 1 2 1 | 26 17 1 2 | 56 45 | (-) 2872 | -0.006437 | | 1 1 2 1 | 1 18 1 2 | 31 46 | (-) 2911 | 0.006512 | | 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | 0.007413 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.021073 | | 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.008168 | | 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.007741 | | 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | -0.006991 | | 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.013375 | | 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.015313 | | 4 1 3 1 | 3 13 1 2 | 61 41 | (-) 2621 | -0.006843 | | 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.010028 | | 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | -0.006497 | | 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.007554 | | 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.008292 | | 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.012569 | | 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.010056 | | 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.008401 | | 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | -0.006612 | | 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.008182 | | 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.008182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.006368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1491 % Double Excitation Contribution (+/-): 0.9068 % / 1.9441 % ||T1||/||T2|| : 5.8375 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 | | 0.511655 | | 2 1 | 2 2 | 17 | | 0.797484 | | 2 1 | 4 2 | 19 | | 0.260817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033769 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= 0.413830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330625 8.996761 2 0.332947 9.059960 3 0.413820 11.260614 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.547370985355371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3419 % Double Excitation Contribution (+/-): 0.7657 % / 1.8924 % ||T1||/||T2|| : 6.0515 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 | | 0.483045 | | 1 2 | 2 1 | 32 | | -0.203116 | | 1 2 | 3 1 | 33 | | 0.217480 | | 2 1 | 1 2 | 16 | | -0.652001 | | 2 1 | 2 2 | 17 | | 0.396050 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.032643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4654 % Double Excitation Contribution (+/-): 0.7249 % / 1.8097 % ||T1||/||T2|| : 6.2012 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 | | 0.633760 | | 1 2 | 2 1 | 32 | | -0.278940 | | 1 2 | 3 1 | 33 | | 0.272755 | | 1 2 | 4 1 | 34 | | -0.204840 | | 2 1 | 1 2 | 16 | | 0.511031 | | 2 1 | 2 2 | 17 | | -0.285580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007773 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006767 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009613 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.012643 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018566 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.014061 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017099 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.017064 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020096 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.008676 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010418 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.011977 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013979 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.009024 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011134 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009542 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010276 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.017264 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018932 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.015582 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017201 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017658 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020156 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008491 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010278 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011494 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013905 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009313 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011121 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012377 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009053 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.009194 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008072 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.008219 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011136 | | 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007296 | | 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.006568 | | 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.008443 | | 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.012377 | | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.024133 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.021783 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.028215 | | 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.011725 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.021366 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.015919 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.010345 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.012044 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.019511 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.022792 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.016781 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.019165 | | 2 1 1 1 | 7 15 1 2 | 7 43 | (+) 2695 | -0.007160 | | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.010492 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.007979 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.010092 | | 2 1 1 1 | 10 17 1 2 | 10 45 | (-) 2826 | -0.007120 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.009787 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.011928 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | -0.007271 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.008607 | | 2 1 1 1 | 3 18 2 2 | 18 46 | (-) 2898 | 0.007355 | | 2 1 1 1 | 7 18 2 2 | 22 46 | (-) 2902 | -0.006457 | | 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.009146 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.009004 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.011394 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.025400 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.007683 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.016788 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.009883 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.009372 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.007049 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007822 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.007509 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008169 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.008992 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010011 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.007333 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.008330 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009859 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011244 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.006738 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.008010 | | 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.008791 | | 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | 0.006526 | | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009896 | | 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.011055 | | 1 1 2 1 | 21 13 1 2 | 51 41 | (-) 2611 | 0.006618 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.024541 | | 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.008520 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.021449 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.025111 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.008376 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.009857 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.014617 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.017427 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.010287 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.012557 | | 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.009466 | | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.009255 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.011274 | | 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.008790 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.007132 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (+) 2739 | -0.007251 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.009271 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.007078 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.008441 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | -0.008100 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.010120 | | 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | -0.007109 | | 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.008950 | | 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | 0.006929 | | 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.010034 | | 1 1 2 1 | 26 17 1 2 | 56 45 | (-) 2872 | -0.006439 | | 1 1 2 1 | 1 18 1 2 | 31 46 | (-) 2911 | 0.006514 | | 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | 0.007415 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.021079 | | 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.008171 | | 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.007744 | | 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | -0.006993 | | 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.013379 | | 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.015317 | | 4 1 3 1 | 3 13 1 2 | 61 41 | (-) 2621 | -0.006844 | | 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.010030 | | 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | -0.006498 | | 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.007556 | | 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.008294 | | 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.012572 | | 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.010059 | | 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.008403 | | 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | -0.006613 | | 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.008184 | | 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.008184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.006368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1491 % Double Excitation Contribution (+/-): 0.9068 % / 1.9441 % ||T1||/||T2|| : 5.8375 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 | | 0.511638 | | 2 1 | 2 2 | 17 | | 0.797494 | | 2 1 | 4 2 | 19 | | 0.260820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033769 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= 0.332947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330618 8.996570 2 0.332898 9.058629 Converged root to diff. 0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.628292444789594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4136 % Double Excitation Contribution (+/-): 0.7413 % / 1.8451 % ||T1||/||T2|| : 6.1371 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 | | 0.491111 | | 1 2 | 2 1 | 32 | | -0.206645 | | 1 2 | 3 1 | 33 | | 0.220922 | | 2 1 | 1 2 | 16 | | -0.645979 | | 2 1 | 2 2 | 17 | | 0.392525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.007148 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.007172 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006852 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.007414 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009788 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.008636 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.007695 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.007849 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.011822 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.014845 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.022968 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.018260 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021316 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.020505 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.025055 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | 0.010913 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.013048 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.014337 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.017473 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | -0.012248 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.014147 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | 0.011659 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.012614 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.021209 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.023344 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019239 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021329 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.021895 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.025042 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.010630 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.012914 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.014411 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.017404 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.011741 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.014079 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.017373 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.012416 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.006707 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.012507 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008221 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.010866 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.010507 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.015165 | | 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.006478 | | 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.009727 | | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.018625 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.016866 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.021762 | | 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.009078 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.016528 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.012405 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.007797 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.009106 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.014761 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.017315 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.012767 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.014606 | | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.007874 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.007993 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.007776 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.009488 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.006886 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.012419 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.014667 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.031723 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.009324 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.021074 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.012424 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.011861 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.008894 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | 0.009823 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.006689 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.009086 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010861 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.007015 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.007618 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | 0.007055 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | 0.012084 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | -0.013509 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.009942 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.011355 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.013317 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.015219 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.006741 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.009141 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.010825 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.007637 | | 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.006786 | | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009924 | | 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.009992 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.018890 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.016348 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.019215 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.006446 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.007597 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.011241 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.013425 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.007968 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.009739 | | 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.007201 | | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.006936 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.008409 | | 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.006530 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.006757 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.007430 | | 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.007295 | | 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.008179 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.017571 | | 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.007290 | | 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.006507 | | 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.010987 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.008045 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.008488 | | 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.011653 | | 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.007749 | | 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.006854 | | 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.010139 | | 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.008125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5252 % Double Excitation Contribution (+/-): 0.7058 % / 1.7690 % ||T1||/||T2|| : 6.2775 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 | | 0.628749 | | 1 2 | 2 1 | 32 | | -0.276832 | | 1 2 | 3 1 | 33 | | 0.270448 | | 1 2 | 4 1 | 34 | | -0.203208 | | 2 1 | 1 2 | 16 | | 0.518126 | | 2 1 | 2 2 | 17 | | -0.289790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007848 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006853 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009433 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.012465 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018355 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.013958 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017013 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.016978 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020047 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.008730 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010492 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.012058 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014092 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.009148 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011276 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009359 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010122 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.017023 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018734 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.015457 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017112 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017573 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020108 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008543 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010350 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011581 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014018 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009431 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011263 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012361 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009131 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.009125 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008062 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.008212 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011156 | | 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007230 | | 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.006475 | | 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.008346 | | 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.011994 | | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.023520 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.021308 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.027687 | | 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.011580 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.021117 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.015776 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.009959 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.011654 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.018886 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.022156 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.016319 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.018693 | | 2 1 1 1 | 7 15 1 2 | 7 43 | (+) 2695 | -0.006830 | | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.010218 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.007732 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.009828 | | 2 1 1 1 | 10 17 1 2 | 10 45 | (-) 2826 | -0.006943 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.009571 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.011698 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | -0.007174 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.008498 | | 2 1 1 1 | 3 18 2 2 | 18 46 | (-) 2898 | 0.007231 | | 2 1 1 1 | 7 18 2 2 | 22 46 | (-) 2902 | -0.006389 | | 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.008986 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.008782 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.011194 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.025259 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.007714 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.016897 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.009985 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.009465 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.007145 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007937 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.007563 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008245 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.008919 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.009966 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.007301 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.008320 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.009859 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011268 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.006800 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.008087 | | 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.008710 | | 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | 0.006481 | | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009384 | | 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.010559 | | 1 1 2 1 | 21 13 1 2 | 51 41 | (-) 2611 | 0.006344 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.023837 | | 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | 0.008388 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.020946 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.024587 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.008252 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.009723 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.014423 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.017208 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.010197 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.012447 | | 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.009229 | | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.009067 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.011074 | | 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.008694 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | 0.007070 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (+) 2739 | -0.007029 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.009032 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.006900 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.008256 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | -0.007922 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.009925 | | 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | -0.007026 | | 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.008692 | | 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | 0.006828 | | 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.009787 | | 1 1 2 1 | 1 18 1 2 | 31 46 | (-) 2911 | 0.006358 | | 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | 0.007287 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.020383 | | 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.007911 | | 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.007486 | | 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | -0.006905 | | 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.013152 | | 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.015083 | | 4 1 3 1 | 3 13 1 2 | 61 41 | (-) 2621 | -0.006770 | | 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.009906 | | 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | -0.006449 | | 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | -0.007506 | | 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.008113 | | 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.012345 | | 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.009938 | | 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.008302 | | 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | -0.006563 | | 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | 0.008108 | | 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | -0.008108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.006293 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330633 8.996979 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.630558022846799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4158 % Double Excitation Contribution (+/-): 0.7407 % / 1.8435 % ||T1||/||T2|| : 6.1398 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 | | 0.491093 | | 1 2 | 2 1 | 32 | | -0.206658 | | 1 2 | 3 1 | 33 | | 0.220924 | | 2 1 | 1 2 | 16 | | -0.645969 | | 2 1 | 2 2 | 17 | | 0.392554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.007148 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.007172 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006848 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.007410 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009783 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.008631 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.007690 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.007845 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.011812 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.014834 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.022951 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.018247 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021301 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.020495 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.025044 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | 0.010908 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.013043 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.014334 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.017470 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | -0.012244 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.014144 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | 0.011651 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.012603 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.021197 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.023327 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019228 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021315 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.021886 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.025032 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.010625 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.012909 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.014408 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.017402 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.011737 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.014075 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.017365 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.012412 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.006704 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.012500 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008216 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.010862 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.010499 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.015158 | | 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | -0.006475 | | 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.009724 | | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.018615 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.016857 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.021753 | | 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.009077 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | 0.016526 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.012403 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.007793 | | 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.009100 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.014752 | | 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.017304 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.012760 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.014598 | | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.007871 | | 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.007990 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | 0.007772 | | 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | -0.009484 | | 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | 0.006885 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.012410 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.014656 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.031702 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.009314 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.021066 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.012422 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.011858 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.008889 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | 0.009821 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.006687 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.009082 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010859 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.007012 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.007615 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | 0.007052 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | 0.012079 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | -0.013503 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.009939 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.011352 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.013312 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.015213 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.006739 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.009139 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.010823 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.007635 | | 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.006784 | | 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.009914 | | 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | -0.009984 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.018879 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | 0.016341 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | -0.019207 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.006444 | | 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.007595 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | -0.011238 | | 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | 0.013424 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.007965 | | 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.009737 | | 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.007197 | | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.006933 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.008406 | | 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | -0.006529 | | 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.006754 | | 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | 0.007428 | | 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.007292 | | 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.008176 | | 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.017561 | | 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.007287 | | 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.006504 | | 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.010983 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.008042 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.008484 | | 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | 0.011648 | | 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | 0.007747 | | 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.006851 | | 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | -0.010135 | | 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | 0.008123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.006430 ******************************************************************************* -------------------------- 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= 0.416634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3327613664 9.0548973919 2 0.3360766510 9.1451108750 3 0.4154645665 11.3053659449 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.628429572422860 @@ 3 2 -106.625114287821361 @@ 3 3 -106.545726372336588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5013 % Double Excitation Contribution : 7.4987 % ||T1||/||T2|| : 3.5122 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 | | -0.314256 | | 3 1 | 1 2 | 16 | | 0.746408 | | 3 1 | 2 2 | 17 | | -0.428853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055334 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.058856 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056901 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.059827 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.074500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5497 % Double Excitation Contribution : 7.4503 % ||T1||/||T2|| : 3.5245 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 | | 0.730818 | | 1 3 | 2 1 | 38 | | -0.296569 | | 1 3 | 3 1 | 39 | | 0.315397 | | 1 3 | 4 1 | 40 | | -0.210436 | | 3 1 | 1 2 | 16 | | 0.330890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.057623 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.061042 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068986 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.057666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4731 % Double Excitation Contribution : 7.5269 % ||T1||/||T2|| : 3.5051 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 | | 0.478129 | | 3 1 | 2 2 | 17 | | 0.788098 | | 3 1 | 4 2 | 19 | | 0.243518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.072982 | | 3 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056307 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.061881 | | 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.061919 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.064616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192326 Printed all double excitations greater than 0.054871 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= 0.415465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332759 9.054838 2 0.336075 9.145062 3 0.415467 11.305426 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.545724173782304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5014 % Double Excitation Contribution : 7.4986 % ||T1||/||T2|| : 3.5122 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 | | -0.314272 | | 3 1 | 1 2 | 16 | | 0.746402 | | 3 1 | 2 2 | 17 | | -0.428851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055332 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.058854 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056899 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.059825 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.074498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5498 % Double Excitation Contribution : 7.4502 % ||T1||/||T2|| : 3.5245 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 | | 0.730812 | | 1 3 | 2 1 | 38 | | -0.296567 | | 1 3 | 3 1 | 39 | | 0.315397 | | 1 3 | 4 1 | 40 | | -0.210436 | | 3 1 | 1 2 | 16 | | 0.330902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.057622 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.061042 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068985 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.057666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4761 % Double Excitation Contribution : 7.5239 % ||T1||/||T2|| : 3.5059 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 | | 0.478147 | | 3 1 | 2 2 | 17 | | 0.788106 | | 3 1 | 4 2 | 19 | | 0.243522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.072961 | | 3 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056289 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.061870 | | 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.061900 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.064606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054859 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= 0.336075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332769 9.055113 2 0.336073 9.145011 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.625117955974815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6773 % Double Excitation Contribution : 7.3227 % ||T1||/||T2|| : 3.5576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.318792 | | 3 1 | 1 2 | 16 | | 0.745319 | | 3 1 | 2 2 | 17 | | -0.428075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.057831 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055521 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.058807 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.072972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.192538 Printed all double excitations greater than 0.054121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7041 % Double Excitation Contribution : 7.2959 % ||T1||/||T2|| : 3.5646 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 | | 0.729674 | | 1 3 | 2 1 | 38 | | -0.296057 | | 1 3 | 3 1 | 39 | | 0.314771 | | 1 3 | 4 1 | 40 | | -0.210013 | | 3 1 | 1 2 | 16 | | 0.335564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.056764 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.059984 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068172 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.056365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.192566 Printed all double excitations greater than 0.054022 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332774 9.055238 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.628417049838376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6847 % Double Excitation Contribution : 7.3153 % ||T1||/||T2|| : 3.5595 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 | | -0.318789 | | 3 1 | 1 2 | 16 | | 0.745328 | | 3 1 | 2 2 | 17 | | -0.428117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.057800 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055474 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.058776 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.072918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054094 ******************************************************************************* -------------------------- 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= 0.414840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3306341251 8.9970122109 2 0.3329563709 9.0602037331 3 0.4138299016 11.2608844513 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.630556813749081 @@ 3 2 -106.628234567967596 @@ 3 3 -106.547361037196865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3420 % Double Excitation Contribution (+/-): 0.7656 % / 1.8924 % ||T1||/||T2|| : 6.0516 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 | | 0.483252 | | 1 3 | 2 1 | 38 | | -0.203207 | | 1 3 | 3 1 | 39 | | 0.217569 | | 3 1 | 1 2 | 16 | | -0.651830 | | 3 1 | 2 2 | 17 | | 0.395969 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.032634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4653 % Double Excitation Contribution (+/-): 0.7249 % / 1.8097 % ||T1||/||T2|| : 6.2010 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 | | 0.633597 | | 1 3 | 2 1 | 38 | | -0.278871 | | 1 3 | 3 1 | 39 | | 0.272682 | | 1 3 | 4 1 | 40 | | -0.204787 | | 3 1 | 1 2 | 16 | | 0.511243 | | 3 1 | 2 2 | 17 | | -0.285720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007776 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006770 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010280 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018940 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017208 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020164 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010282 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013910 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011125 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009617 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.012648 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018573 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.014067 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017106 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017071 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020104 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008680 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010423 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011981 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013985 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009028 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011139 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012383 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009057 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010016 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008334 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011250 | | 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007294 | | 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.008182 | | 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.006566 | | 3 1 1 1 | 1 22 1 2 | 1 50 | (-) 3137 | -0.006843 | | 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.010028 | | 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | -0.006497 | | 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.007554 | | 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.012041 | | 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.022786 | | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.019160 | | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.025105 | | 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.009854 | | 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.017422 | | 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.012554 | | 3 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | -0.007158 | | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.010489 | | 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.008605 | | 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.010032 | | 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.008292 | | 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.012569 | | 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.010056 | | 3 1 1 1 | 5 26 2 2 | 20 54 | (-) 3412 | 0.006512 | | 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | 0.007413 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008014 | | 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.008441 | | 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.012373 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.024127 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.021778 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.028208 | | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.021073 | | 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.008168 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.009008 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.011399 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.025410 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.007686 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.016795 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.009887 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.009376 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.007052 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007825 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.009199 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.008076 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.008223 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011142 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.007512 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.008173 | | 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.008789 | | 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | 0.006524 | | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009893 | | 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.011052 | | 1 1 3 1 | 19 21 1 2 | 55 49 | (-) 3127 | 0.006616 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.024534 | | 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.008518 | | 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.015313 | | 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.011722 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.021360 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.015914 | | 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.009269 | | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.008439 | | 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.010117 | | 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | -0.007107 | | 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.009464 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.009253 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.011271 | | 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.008788 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.007130 | | 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.008947 | | 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | 0.006928 | | 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.010089 | | 1 1 3 1 | 27 24 1 2 | 63 52 | (-) 3327 | -0.007118 | | 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.011925 | | 1 1 3 1 | 24 25 1 2 | 60 53 | (-) 3388 | -0.006437 | | 1 1 3 1 | 1 26 1 2 | 37 54 | (-) 3429 | 0.007353 | | 1 1 3 1 | 5 26 1 2 | 41 54 | (-) 3433 | -0.006456 | | 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.007741 | | 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.009145 | | 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.008401 | | 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | -0.006991 | | 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.013375 | | 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | -0.006612 | | 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.008182 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.008997 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.007337 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009864 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.006742 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009546 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.017271 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.015588 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.017665 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.008495 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.011499 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.009317 | | 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.008374 | | 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.010285 | | 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.019506 | | 3 1 2 2 | 6 14 1 1 | 18 44 | (+) 7328 | 0.007249 | | 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.007976 | | 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.021443 | | 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | 0.008098 | | 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.009784 | | 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.014614 | | 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | 0.007269 | | 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.010342 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.016776 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.007076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.006368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1491 % Double Excitation Contribution (+/-): 0.9068 % / 1.9441 % ||T1||/||T2|| : 5.8375 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 | | 0.511655 | | 3 1 | 2 2 | 17 | | 0.797484 | | 3 1 | 4 2 | 19 | | 0.260817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033769 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= 0.413830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330625 8.996761 2 0.332947 9.059960 3 0.413820 11.260614 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.547370985355357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3419 % Double Excitation Contribution (+/-): 0.7657 % / 1.8924 % ||T1||/||T2|| : 6.0515 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 | | 0.483045 | | 1 3 | 2 1 | 38 | | -0.203116 | | 1 3 | 3 1 | 39 | | 0.217480 | | 3 1 | 1 2 | 16 | | -0.652001 | | 3 1 | 2 2 | 17 | | 0.396050 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.032643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4654 % Double Excitation Contribution (+/-): 0.7249 % / 1.8097 % ||T1||/||T2|| : 6.2012 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 | | 0.633760 | | 1 3 | 2 1 | 38 | | -0.278940 | | 1 3 | 3 1 | 39 | | 0.272755 | | 1 3 | 4 1 | 40 | | -0.204840 | | 3 1 | 1 2 | 16 | | 0.511031 | | 3 1 | 2 2 | 17 | | -0.285580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007773 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006767 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010276 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018932 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017201 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020156 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010278 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013905 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011121 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009613 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.012643 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018566 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.014061 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017099 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.017064 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020096 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008676 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010418 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011977 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013979 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009024 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011134 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012377 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009053 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010011 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008330 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011244 | | 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007296 | | 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.008184 | | 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.006568 | | 3 1 1 1 | 1 22 1 2 | 1 50 | (-) 3137 | -0.006844 | | 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.010030 | | 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | -0.006498 | | 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.007556 | | 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.012044 | | 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.022792 | | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.019165 | | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.025111 | | 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.009857 | | 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.017427 | | 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.012557 | | 3 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | -0.007160 | | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.010492 | | 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.008607 | | 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.010034 | | 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.008294 | | 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.012572 | | 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.010059 | | 3 1 1 1 | 5 26 2 2 | 20 54 | (-) 3412 | 0.006514 | | 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | 0.007415 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008010 | | 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.008443 | | 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.012377 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.024133 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.021783 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.028215 | | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.021079 | | 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.008171 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.009004 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.011394 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.025400 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.007683 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.016788 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.009883 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.009372 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.007049 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007822 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.009194 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.008072 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.008219 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011136 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.007509 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.008169 | | 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.008791 | | 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | 0.006526 | | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009896 | | 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.011055 | | 1 1 3 1 | 19 21 1 2 | 55 49 | (-) 3127 | 0.006618 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.024541 | | 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.008520 | | 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.015317 | | 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.011725 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.021366 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.015919 | | 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.009271 | | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.008441 | | 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.010120 | | 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | -0.007109 | | 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.009466 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.009255 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.011274 | | 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.008790 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.007132 | | 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.008950 | | 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | 0.006929 | | 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.010092 | | 1 1 3 1 | 27 24 1 2 | 63 52 | (-) 3327 | -0.007120 | | 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.011928 | | 1 1 3 1 | 24 25 1 2 | 60 53 | (-) 3388 | -0.006439 | | 1 1 3 1 | 1 26 1 2 | 37 54 | (-) 3429 | 0.007355 | | 1 1 3 1 | 5 26 1 2 | 41 54 | (-) 3433 | -0.006457 | | 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.007744 | | 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.009146 | | 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.008403 | | 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | -0.006993 | | 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.013379 | | 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | -0.006613 | | 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.008184 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.008992 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.007333 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009859 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.006738 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009542 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.017264 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.015582 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.017658 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.008491 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.011494 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.009313 | | 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.008376 | | 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.010287 | | 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.019511 | | 3 1 2 2 | 6 14 1 1 | 18 44 | (+) 7328 | 0.007251 | | 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.007979 | | 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.021449 | | 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | 0.008100 | | 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.009787 | | 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.014617 | | 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | 0.007271 | | 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.010345 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.016781 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.007078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.006368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1491 % Double Excitation Contribution (+/-): 0.9068 % / 1.9441 % ||T1||/||T2|| : 5.8375 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 | | 0.511638 | | 3 1 | 2 2 | 17 | | 0.797494 | | 3 1 | 4 2 | 19 | | 0.260820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033769 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= 0.332947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330618 8.996570 2 0.332898 9.058629 Converged root to diff. 0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.628292444789608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4136 % Double Excitation Contribution (+/-): 0.7413 % / 1.8451 % ||T1||/||T2|| : 6.1371 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 | | 0.491111 | | 1 3 | 2 1 | 38 | | -0.206645 | | 1 3 | 3 1 | 39 | | 0.220922 | | 3 1 | 1 2 | 16 | | -0.645979 | | 3 1 | 2 2 | 17 | | 0.392525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.007172 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.007148 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006852 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.007414 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009788 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.008636 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.007695 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.007849 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.012614 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.023344 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021329 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.025042 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.012914 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.017404 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.014079 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.011822 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.014845 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.022968 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018260 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021316 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.020505 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.025055 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.010913 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.013048 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.014337 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.017473 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.012248 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.014147 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.017373 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.012416 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.006707 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.007055 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.013509 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011355 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.015219 | | 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.007749 | | 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.009106 | | 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.017315 | | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.014606 | | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.019215 | | 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.007597 | | 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.013425 | | 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.009739 | | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.007874 | | 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.006886 | | 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.008179 | | 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.006854 | | 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.010139 | | 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.008125 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.006741 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010825 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.007637 | | 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.006478 | | 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.009727 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.018625 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.016866 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.021762 | | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.017571 | | 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.007290 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.012419 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.014667 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.031723 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.009324 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.021074 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.012424 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.011861 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.008894 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | 0.009823 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.008045 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.008488 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | -0.012507 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008221 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.010866 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.010507 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.015165 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.006689 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.009086 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.010861 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.007015 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.007618 | | 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.006786 | | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009924 | | 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.009992 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.018890 | | 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.011653 | | 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.009078 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.016528 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.012405 | | 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.006757 | | 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.007430 | | 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.007201 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.006936 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.008409 | | 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.006530 | | 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.007295 | | 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.007993 | | 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.009488 | | 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.006507 | | 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.010987 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | -0.012084 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.009942 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.013317 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.009141 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | -0.011659 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | 0.021209 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019239 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.021895 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | -0.010630 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.014411 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | 0.011741 | | 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.006446 | | 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.007968 | | 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.014761 | | 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.016348 | | 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.007776 | | 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.011241 | | 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.007797 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.012767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5252 % Double Excitation Contribution (+/-): 0.7058 % / 1.7690 % ||T1||/||T2|| : 6.2775 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 | | 0.628749 | | 1 3 | 2 1 | 38 | | -0.276832 | | 1 3 | 3 1 | 39 | | 0.270448 | | 1 3 | 4 1 | 40 | | -0.203208 | | 3 1 | 1 2 | 16 | | 0.518126 | | 3 1 | 2 2 | 17 | | -0.289790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.007848 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.006853 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010122 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018734 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.017112 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.020108 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.010350 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014018 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.011263 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009433 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.012465 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018355 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.013958 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.017013 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.016978 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.020047 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.008730 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.010492 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012058 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014092 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.009148 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.011276 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.012361 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.009131 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.009966 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.008320 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011268 | | 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | -0.007230 | | 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | -0.008108 | | 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.006475 | | 3 1 1 1 | 1 22 1 2 | 1 50 | (-) 3137 | -0.006770 | | 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.009906 | | 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | -0.006449 | | 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | -0.007506 | | 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.011654 | | 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.022156 | | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.018693 | | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.024587 | | 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.009723 | | 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.017208 | | 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.012447 | | 3 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | -0.006830 | | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.010218 | | 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.008498 | | 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.009787 | | 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.008113 | | 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.012345 | | 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.009938 | | 3 1 1 1 | 5 26 2 2 | 20 54 | (-) 3412 | 0.006358 | | 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | 0.007287 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.008087 | | 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.008346 | | 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.011994 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.023520 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.021308 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.027687 | | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.020383 | | 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.007911 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.008782 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.011194 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.025259 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.007714 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.016897 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.009985 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.009465 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.007145 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007937 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.009125 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.008062 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.008212 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011156 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.007563 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.008245 | | 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.008710 | | 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | 0.006481 | | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009384 | | 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.010559 | | 1 1 3 1 | 19 21 1 2 | 55 49 | (-) 3127 | 0.006344 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.023837 | | 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | 0.008388 | | 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.015083 | | 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.011580 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.021117 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.015776 | | 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.009032 | | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.008256 | | 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.009925 | | 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | -0.007026 | | 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.009229 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.009067 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.011074 | | 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.008694 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | 0.007070 | | 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.008692 | | 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | 0.006828 | | 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.009828 | | 1 1 3 1 | 27 24 1 2 | 63 52 | (-) 3327 | -0.006943 | | 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.011698 | | 1 1 3 1 | 1 26 1 2 | 37 54 | (-) 3429 | 0.007231 | | 1 1 3 1 | 5 26 1 2 | 41 54 | (-) 3433 | -0.006389 | | 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.007486 | | 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | 0.008986 | | 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | 0.008302 | | 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | -0.006905 | | 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.013152 | | 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | -0.006563 | | 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | -0.008108 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.008919 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.007301 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.009859 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.006800 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009359 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.017023 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.015457 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.017573 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.008543 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.011581 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.009431 | | 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.008252 | | 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.010197 | | 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.018886 | | 3 1 2 2 | 6 14 1 1 | 18 44 | (+) 7328 | 0.007029 | | 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.007732 | | 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.020946 | | 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | 0.007922 | | 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.009571 | | 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.014423 | | 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | 0.007174 | | 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.009959 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.016319 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.006900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.006293 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330633 8.996979 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.630558022846799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4158 % Double Excitation Contribution (+/-): 0.7407 % / 1.8435 % ||T1||/||T2|| : 6.1398 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 | | 0.491093 | | 1 3 | 2 1 | 38 | | -0.206658 | | 1 3 | 3 1 | 39 | | 0.220924 | | 3 1 | 1 2 | 16 | | -0.645969 | | 3 1 | 2 2 | 17 | | 0.392554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.007172 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.007148 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006848 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.007410 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009783 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.008631 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.007690 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.007845 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | -0.012603 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.023327 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021315 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.025032 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | -0.012909 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.017402 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | 0.014075 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | -0.011812 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.014834 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.022951 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018247 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021301 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.020495 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.025044 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | 0.010908 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | -0.013043 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.014334 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.017470 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | -0.012244 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | 0.014144 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.017365 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.012412 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.006704 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.007052 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | -0.013503 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011352 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.015213 | | 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | 0.007747 | | 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.009100 | | 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.017304 | | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.014598 | | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | -0.019207 | | 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.007595 | | 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | 0.013424 | | 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.009737 | | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.007871 | | 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | 0.006885 | | 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.008176 | | 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.006851 | | 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | -0.010135 | | 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | 0.008123 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.006739 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010823 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.007635 | | 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | -0.006475 | | 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.009724 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.018615 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.016857 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.021753 | | 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.017561 | | 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.007287 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.012410 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.014656 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.031702 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.009314 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.021066 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.012422 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.011858 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.008889 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | 0.009821 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.008042 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.008484 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | -0.012500 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008216 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.010862 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.010499 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.015158 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.006687 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.009082 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.010859 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.007012 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.007615 | | 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.006784 | | 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.009914 | | 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | -0.009984 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.018879 | | 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | 0.011648 | | 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.009077 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | 0.016526 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.012403 | | 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.006754 | | 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | 0.007428 | | 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.007197 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.006933 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.008406 | | 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | -0.006529 | | 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.007292 | | 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.007990 | | 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | -0.009484 | | 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.006504 | | 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | 0.010983 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | -0.012079 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.009939 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.013312 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.009139 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | -0.011651 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | 0.021197 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019228 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.021886 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | -0.010625 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.014408 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | 0.011737 | | 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.006444 | | 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.007965 | | 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.014752 | | 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | -0.016341 | | 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | -0.007772 | | 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | 0.011238 | | 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.007793 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.012760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.006430 ******************************************************************************* -------------------------- 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= 0.475004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4081586345 11.1065614227 2 0.4097165189 11.1489536136 3 0.4736751278 12.8893558926 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.553032304318890 @@ 4 2 -106.551474419920154 @@ 4 3 -106.487515811068803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9311 % Double Excitation Contribution : 7.0689 % ||T1||/||T2|| : 3.6258 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 | | 0.579656 | | 2 3 | 2 1 | 29 | | -0.326902 | | 3 2 | 1 1 | 13 | | 0.579656 | | 3 2 | 2 1 | 14 | | -0.326902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013353 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013353 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015031 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014898 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014898 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015031 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.020255 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.023297 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023346 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.037090 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.030346 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.023498 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021833 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.029113 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011443 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021473 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015443 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.011078 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.048346 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.014020 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027227 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.016086 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018713 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010811 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012054 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.041550 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.037520 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043658 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020203 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029612 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024152 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.010739 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011278 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.023081 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014726 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014813 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024060 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.019034 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025720 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017732 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011974 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011080 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012244 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015145 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015897 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011275 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011080 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012244 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015145 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015897 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011275 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.024801 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045867 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.042344 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050926 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014566 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025823 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.020255 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023297 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011078 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048346 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.014020 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027227 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016086 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018713 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045867 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.042344 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050926 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023346 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037090 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030346 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010739 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011278 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.023081 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014726 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014566 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025823 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.021833 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.029113 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011443 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021473 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015443 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010811 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012054 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023498 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041550 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037520 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043658 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020203 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029612 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024152 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024801 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014813 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024060 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.019034 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025720 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017732 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192802 Printed all double excitations greater than 0.010635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1065 % Double Excitation Contribution : 6.8935 % ||T1||/||T2|| : 3.6751 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 | | 0.582301 | | 2 3 | 2 1 | 29 | | -0.324075 | | 3 2 | 1 1 | 13 | | -0.582301 | | 3 2 | 2 1 | 14 | | 0.324075 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013424 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013424 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015126 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015126 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015126 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015126 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.020365 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.023408 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023371 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.037091 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.030391 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.023473 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020669 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028068 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011126 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020976 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015117 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.011163 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.048573 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.014056 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.027338 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016153 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018796 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.010846 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012099 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.041603 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.037638 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043838 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020301 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.029794 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.024312 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010699 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.011183 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.022823 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.014572 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014412 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.023463 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018746 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025343 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017711 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.012003 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011068 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012286 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015176 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015960 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011307 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011068 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012286 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015176 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015960 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011307 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.023473 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.045142 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.042152 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050767 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.010873 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.023463 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.020365 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023408 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011163 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048573 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.014056 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027338 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016153 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018796 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045142 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.042152 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050767 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023371 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037091 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030391 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010699 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011183 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022823 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014572 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010873 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.023463 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.020669 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028068 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011126 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020976 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015117 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010846 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012099 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023473 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041603 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037638 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043838 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020301 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029794 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024312 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023473 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014412 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023463 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018746 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025343 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017711 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192983 Printed all double excitations greater than 0.010502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3932 % Double Excitation Contribution : 7.6068 % ||T1||/||T2|| : 3.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.953743 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.091474 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.062137 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.068845 | | 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.062354 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.075386 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.068845 | | 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.062354 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.075386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192243 Printed all double excitations greater than 0.055161 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= 0.473675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408156 11.106500 2 0.409716 11.148926 3 0.473672 12.889264 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.487519198690535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9311 % Double Excitation Contribution : 7.0689 % ||T1||/||T2|| : 3.6258 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 | | 0.579656 | | 2 3 | 2 1 | 29 | | -0.326902 | | 3 2 | 1 1 | 13 | | 0.579656 | | 3 2 | 2 1 | 14 | | -0.326902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013353 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013353 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015031 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014898 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014898 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015031 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.020255 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.023297 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023346 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.037090 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.030346 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.023498 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021833 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.029113 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011443 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021473 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015443 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.011078 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.048346 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.014020 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027227 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.016086 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018713 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010811 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012054 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.041550 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.037520 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043658 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020203 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029612 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024152 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.010739 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011278 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.023081 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014726 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014813 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024060 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.019034 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025720 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017732 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011974 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011080 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012244 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015145 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015897 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011275 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011080 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012244 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015145 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015897 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011275 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.024801 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045867 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.042344 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050926 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014566 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025823 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.020255 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023297 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011078 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048346 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.014020 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027227 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016086 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018713 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045867 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.042344 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050926 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023346 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037090 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030346 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010739 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011278 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.023081 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014726 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014566 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025823 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.021833 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.029113 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011443 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021473 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015443 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010811 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012054 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023498 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041550 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037520 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043658 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020203 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029612 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024152 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024801 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014813 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024060 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.019034 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025720 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017732 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192802 Printed all double excitations greater than 0.010635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1092 % Double Excitation Contribution : 6.8908 % ||T1||/||T2|| : 3.6759 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 | | 0.582322 | | 2 3 | 2 1 | 29 | | -0.324055 | | 3 2 | 1 1 | 13 | | -0.582322 | | 3 2 | 2 1 | 14 | | 0.324055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013424 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013424 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015126 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015126 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015126 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015126 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.020355 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.023398 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023367 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.037091 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.030391 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.023465 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020663 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028059 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011124 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020972 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015114 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.011157 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.048558 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.014053 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.027333 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016151 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018796 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.010846 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012100 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.041591 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.037629 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043827 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020298 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.029791 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.024312 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010697 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.011179 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.022815 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.014568 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014407 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.023454 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018741 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025335 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017707 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.012001 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011066 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012284 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015173 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015958 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011305 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011066 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012284 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015173 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015958 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011305 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.023465 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.045135 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.042141 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050752 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.010863 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.023454 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.020355 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.023398 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.011157 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.048558 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.014053 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027333 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016151 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018796 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045135 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.042141 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050752 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023367 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037091 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030391 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010697 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011179 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022815 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014568 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010863 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.023454 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.020663 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028059 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011124 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020972 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015114 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010846 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012100 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023465 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041591 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037629 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043827 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020298 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029791 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024312 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023465 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014407 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023454 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018741 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025335 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017707 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192986 Printed all double excitations greater than 0.010500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3932 % Double Excitation Contribution : 7.6068 % ||T1||/||T2|| : 3.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.953743 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.091474 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.062137 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.068845 | | 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.062354 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.075386 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.068845 | | 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.062354 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.075386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192243 Printed all double excitations greater than 0.055161 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= 0.409716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408142 11.106104 2 0.409692 11.148297 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.551498565617706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0486 % Double Excitation Contribution : 6.9514 % ||T1||/||T2|| : 3.6586 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 | | 0.580115 | | 2 3 | 2 1 | 29 | | -0.326989 | | 3 2 | 1 1 | 13 | | 0.580115 | | 3 2 | 2 1 | 14 | | -0.326989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013349 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013349 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015027 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014892 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014892 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015027 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.019656 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.022691 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023275 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.037009 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.030342 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.023098 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021648 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028925 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011411 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021422 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015435 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.010777 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.047552 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013916 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027073 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.016045 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018656 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010822 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012082 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.040907 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.037046 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043211 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020120 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029522 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024146 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011015 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.022740 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014650 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014670 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023801 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.018837 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025522 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017676 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011968 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011024 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012186 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015110 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015891 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011293 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011024 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012186 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015110 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015891 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011293 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.024444 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045287 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.041910 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050519 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014438 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025581 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.019656 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.022691 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.010777 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.047552 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013916 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027073 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016045 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018656 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045287 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.041910 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050519 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023275 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037009 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030342 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011015 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022740 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014650 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014438 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025581 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.021648 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028925 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011411 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021422 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015435 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010822 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012082 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023098 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040907 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037046 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043211 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020120 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029522 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024146 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024444 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014670 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023801 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018837 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025522 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017676 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192923 Printed all double excitations greater than 0.010546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2255 % Double Excitation Contribution : 6.7745 % ||T1||/||T2|| : 3.7096 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 | | 0.582783 | | 2 3 | 2 1 | 29 | | -0.324109 | | 3 2 | 1 1 | 13 | | -0.582783 | | 3 2 | 2 1 | 14 | | 0.324109 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013420 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013420 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015122 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015122 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015122 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015122 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.019764 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.022802 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023299 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.037011 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.030388 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.023065 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020475 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027870 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011093 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020920 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015106 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.010859 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.047778 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.013957 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.027183 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016112 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018741 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.010859 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012128 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.040950 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.037159 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043386 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020217 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.029704 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.024307 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010446 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.010926 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.022487 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.014494 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014259 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.023188 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018542 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025135 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017652 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.011994 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011011 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012227 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015140 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015953 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011324 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011011 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012227 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015140 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015953 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011324 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.023065 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.044542 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.041712 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050352 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.010668 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.023188 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.019764 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.022802 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.010859 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.047778 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013957 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027183 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016112 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018741 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044542 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.041712 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050352 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023299 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037011 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030388 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010446 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.010926 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022487 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014494 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010668 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.023188 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.020475 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027870 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011093 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020920 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015106 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010859 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012128 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023065 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040950 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037159 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043386 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020217 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029704 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024307 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023065 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014259 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023188 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018542 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025135 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017652 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193107 Printed all double excitations greater than 0.010411 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408139 11.106029 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.553051885898682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0486 % Double Excitation Contribution : 6.9514 % ||T1||/||T2|| : 3.6586 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 | | 0.580115 | | 2 3 | 2 1 | 29 | | -0.326989 | | 3 2 | 1 1 | 13 | | 0.580115 | | 3 2 | 2 1 | 14 | | -0.326989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013349 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013349 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015027 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014892 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014892 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015027 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.019656 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.022691 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023275 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.037009 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.030342 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.023098 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021648 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028925 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011411 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021422 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015435 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.010777 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.047552 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013916 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027073 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.016045 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018656 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010822 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012082 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.040907 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.037046 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043211 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020120 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029522 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024146 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011015 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.022740 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014650 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014670 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023801 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.018837 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025522 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017676 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011968 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011024 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012186 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015110 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015891 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011293 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011024 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012186 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015110 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015891 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011293 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.024444 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045287 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.041910 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050519 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014438 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025581 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.019656 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.022691 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.010777 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.047552 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013916 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.027073 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016045 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018656 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045287 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.041910 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050519 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023275 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.037009 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.030342 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011015 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.022740 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014650 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014438 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025581 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.021648 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028925 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011411 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021422 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015435 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010822 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012082 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.023098 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040907 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.037046 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043211 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020120 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029522 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024146 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024444 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014670 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023801 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.018837 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025522 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017676 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192923 Printed all double excitations greater than 0.010546 ******************************************************************************* -------------------------- 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= 0.475249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4050077816 11.0208223519 2 0.4093227194 11.1382377842 3 0.4740148838 12.8986011243 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.556183157290647 @@ 4 2 -106.551868219416903 @@ 4 3 -106.487176055043463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6438 % Double Excitation Contribution (+/-): 0.6335 % / 1.7228 % ||T1||/||T2|| : 6.4374 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 | | 0.579240 | | 2 3 | 2 1 | 29 | | -0.349716 | | 3 2 | 1 1 | 13 | | 0.579240 | | 3 2 | 2 1 | 14 | | -0.349716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006660 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006660 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007405 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007511 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007511 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007405 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009639 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.010124 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010957 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011621 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011621 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.018508 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015164 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010256 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011145 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015039 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011428 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008320 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.022053 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.024080 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006517 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006976 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012253 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013589 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006764 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008008 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007731 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009337 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012976 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019768 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015298 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018300 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017869 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021428 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008853 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010013 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012329 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014701 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010164 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012028 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011089 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012293 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007110 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007864 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010672 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006150 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009243 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009123 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012915 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007934 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009277 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006380 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006550 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007539 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007928 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006550 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007539 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007928 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011591 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022345 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020891 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025225 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012476 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009639 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010124 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010957 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011621 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022053 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024080 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006517 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006976 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012253 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013589 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006764 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008008 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007731 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009337 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022345 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020891 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025225 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011621 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018508 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015164 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.011089 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012293 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007110 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007864 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012476 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011145 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015039 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011428 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008320 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010256 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019768 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018300 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021428 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010013 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014701 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012028 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011591 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012976 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010672 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009243 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012915 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009277 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006380 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015298 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006150 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017869 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009123 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008853 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012329 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007934 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.006140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5324 % Double Excitation Contribution (+/-): 0.6668 % / 1.8008 % ||T1||/||T2|| : 6.2869 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 | | 0.594410 | | 2 3 | 2 1 | 29 | | -0.333506 | | 3 2 | 1 1 | 13 | | -0.594410 | | 3 2 | 2 1 | 14 | | 0.333506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006861 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006861 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007634 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007634 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007634 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007634 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.009933 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.010421 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.011295 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.011974 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011990 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019068 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015607 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010636 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011139 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014815 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011073 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007992 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.022710 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.024800 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006711 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007172 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012583 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013959 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006966 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008243 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007950 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009594 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013835 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020435 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016131 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018895 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018795 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.022034 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009359 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010295 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012923 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015042 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010608 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012307 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010567 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011746 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006775 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007511 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010406 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008879 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009278 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012466 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008060 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008792 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006748 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007758 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008145 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006748 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007758 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008145 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012667 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023478 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021714 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.026129 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007323 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013033 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009933 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010421 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.011295 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011974 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022710 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024800 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006711 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007172 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012583 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013959 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006966 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008243 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007950 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009594 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023478 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.021714 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.026129 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011990 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.019068 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015607 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010567 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011746 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006775 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007511 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007323 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013033 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011139 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014815 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011073 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007992 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010636 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020435 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018895 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.022034 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010295 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015042 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012307 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012667 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013835 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010406 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008879 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012466 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008792 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016131 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018795 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009278 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009359 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012923 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.008060 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.006283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0668 % Double Excitation Contribution (+/-): 0.9375 % / 1.9957 % ||T1||/||T2|| : 5.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.976527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.046673 | | 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | -0.035628 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.038730 | | 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | -0.035628 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.038730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034253 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= 0.474015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404998 11.020558 2 0.409313 11.137969 3 0.474002 12.898263 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.487188486110071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6438 % Double Excitation Contribution (+/-): 0.6335 % / 1.7228 % ||T1||/||T2|| : 6.4374 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 | | 0.579240 | | 2 3 | 2 1 | 29 | | -0.349716 | | 3 2 | 1 1 | 13 | | 0.579240 | | 3 2 | 2 1 | 14 | | -0.349716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006660 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006660 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007405 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007511 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007511 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007405 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009639 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.010124 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010957 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011621 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011621 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.018508 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015164 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010256 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011145 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015039 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011428 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008320 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.022053 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.024080 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006517 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006976 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012253 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013589 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006764 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008008 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007731 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009337 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012976 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019768 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015298 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018300 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017869 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021428 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008853 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010013 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012329 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014701 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010164 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012028 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011089 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012293 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007110 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007864 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010672 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006150 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009243 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009123 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012915 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007934 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009277 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006380 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006550 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007539 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007928 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006550 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007539 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007928 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011591 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022345 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020891 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025225 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012476 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009639 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010124 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010957 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011621 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022053 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024080 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006517 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006976 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012253 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013589 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006764 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008008 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007731 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009337 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022345 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020891 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025225 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011621 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018508 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015164 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.011089 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012293 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007110 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007864 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012476 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011145 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015039 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011428 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008320 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010256 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019768 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018300 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021428 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010013 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014701 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012028 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011591 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012976 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010672 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009243 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012915 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009277 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006380 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015298 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006150 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017869 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009123 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008853 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012329 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007934 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.006140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5324 % Double Excitation Contribution (+/-): 0.6668 % / 1.8008 % ||T1||/||T2|| : 6.2869 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 | | 0.594410 | | 2 3 | 2 1 | 29 | | -0.333506 | | 3 2 | 1 1 | 13 | | -0.594410 | | 3 2 | 2 1 | 14 | | 0.333506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006861 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006861 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007634 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007634 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007634 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007634 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.009933 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.010421 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.011295 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.011974 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011990 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019068 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015607 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010636 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011139 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014815 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011073 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007992 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.022710 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.024800 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006711 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007172 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012583 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013959 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006966 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008243 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007950 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009594 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013835 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020435 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016131 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018895 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018795 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.022034 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009359 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010295 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012923 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015042 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010608 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012307 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010567 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011746 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006775 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007511 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010406 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008879 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009278 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012466 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008060 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008792 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006748 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007758 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008145 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006748 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007758 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008145 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012667 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023478 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021714 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.026129 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007323 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013033 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009933 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010421 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.011295 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011974 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022710 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024800 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006711 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007172 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012583 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013959 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006966 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008243 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007950 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009594 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023478 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.021714 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.026129 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011990 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.019068 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015607 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010567 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011746 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006775 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007511 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007323 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013033 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011139 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014815 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011073 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007992 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010636 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020435 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018895 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.022034 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010295 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015042 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012307 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012667 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013835 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010406 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008879 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012466 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008792 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016131 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018795 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009278 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009359 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012923 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.008060 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.006283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0668 % Double Excitation Contribution (+/-): 0.9375 % / 1.9957 % ||T1||/||T2|| : 5.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.976527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.046673 | | 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | -0.035628 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.038730 | | 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | -0.035628 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.038730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034253 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= 0.409313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404961 11.019561 2 0.409295 11.137497 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.551895439861411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6905 % Double Excitation Contribution (+/-): 0.6180 % / 1.6915 % ||T1||/||T2|| : 6.5039 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 | | 0.579439 | | 2 3 | 2 1 | 29 | | -0.349725 | | 3 2 | 1 1 | 13 | | 0.579439 | | 3 2 | 2 1 | 14 | | -0.349725 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006655 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006655 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007398 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007505 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007505 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007398 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009303 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.009822 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010621 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011316 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011581 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.018459 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015155 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010023 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011037 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014930 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011398 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008314 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.021629 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.023676 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006465 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006926 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012168 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013506 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006741 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007984 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007701 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009305 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012725 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019427 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015060 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018055 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017640 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021195 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008804 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009968 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012278 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014650 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010157 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012020 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010903 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012115 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007068 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007823 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010515 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009135 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009028 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012805 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007903 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009247 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006377 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006526 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007518 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007922 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006526 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007518 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007922 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011381 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022033 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020661 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025007 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012322 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009303 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.009822 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010621 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011316 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021629 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023676 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006465 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006926 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012168 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013506 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006741 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007984 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007701 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009305 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022033 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020661 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025007 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011581 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018459 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015155 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010903 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012115 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007068 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007823 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012322 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011037 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014930 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011398 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008314 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010023 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019427 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018055 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021195 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009968 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014650 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012020 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011381 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012725 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010515 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009135 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012805 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009247 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006377 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015060 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017640 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009028 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008804 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012278 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007903 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.006079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5813 % Double Excitation Contribution (+/-): 0.6503 % / 1.7684 % ||T1||/||T2|| : 6.3518 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 | | 0.594651 | | 2 3 | 2 1 | 29 | | -0.333451 | | 3 2 | 1 1 | 13 | | -0.594651 | | 3 2 | 2 1 | 14 | | 0.333451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006856 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006856 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007627 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007627 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007627 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007627 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.009587 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.010106 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.010947 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.011656 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011948 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019020 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015599 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010400 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011034 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014708 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011041 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007983 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.022271 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.024379 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006656 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007122 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012493 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013872 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006941 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008218 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007918 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009562 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013572 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020086 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015883 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018642 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018558 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021794 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009307 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010248 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012869 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014990 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010600 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012299 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010383 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011568 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006731 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007468 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010258 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008775 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009183 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012360 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008026 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008759 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006240 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006723 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007736 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008138 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006240 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006723 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007736 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008138 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012478 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023166 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021477 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025905 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007249 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012896 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009587 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.010106 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010947 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011656 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.022271 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.024379 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006656 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007122 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012493 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013872 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006941 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008218 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007918 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009562 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023166 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.021477 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025905 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011948 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.019020 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015599 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010383 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011568 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006731 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007468 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007249 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012896 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011034 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014708 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011041 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007983 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010400 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020086 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018642 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021794 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010248 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014990 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012299 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012478 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013572 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010258 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008775 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012360 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008759 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015883 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018558 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009183 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009307 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012869 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.008026 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.006221 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404970 11.019782 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.556221401650873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6936 % Double Excitation Contribution (+/-): 0.6170 % / 1.6893 % ||T1||/||T2|| : 6.5083 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 | | 0.579440 | | 2 3 | 2 1 | 29 | | -0.349740 | | 3 2 | 1 1 | 13 | | 0.579440 | | 3 2 | 2 1 | 14 | | -0.349740 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006654 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006654 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007398 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007505 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007505 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007398 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009289 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.009807 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010607 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.011301 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011577 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.018455 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015152 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010011 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011032 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014923 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011396 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008313 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.021606 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.023651 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006457 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006916 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012161 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013499 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006739 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007982 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007698 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009302 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012710 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019405 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015044 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018036 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017627 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021180 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008800 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009963 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012275 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014647 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010153 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012017 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010895 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012106 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007063 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007819 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010506 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009129 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009020 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012797 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007900 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009244 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006375 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006522 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007514 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007918 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006522 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007514 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007918 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011366 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022012 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020644 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024991 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012314 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009289 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.009807 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010607 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.011301 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021606 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023651 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006457 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006916 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012161 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.013499 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006739 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007982 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007698 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009302 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022012 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020644 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024991 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011577 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018455 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015152 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010895 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012106 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007063 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007819 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012314 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.011032 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014923 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011396 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008313 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010011 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019405 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018036 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021180 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009963 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014647 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012017 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011366 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012710 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010506 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009129 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012797 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009244 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006375 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015044 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017627 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009020 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008800 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012275 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007900 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.006075 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.6878935122 Total MP2 energy: -106.9545796807 Total CC2 energy: -106.9577367444 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2266855 | 6.16843 | 49751.707 | 92.96 | | ^1A1 | 2 | 0.3073083 | 8.36228 | 67446.381 | 92.93 | | ^1A1 | 3 | 0.3553335 | 9.66912 | 77986.686 | 92.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2253615 | 6.13240 | 49461.126 | 97.43 | | ^3A1 | 2 | 0.3044696 | 8.28504 | 66823.355 | 97.30 | | ^3A1 | 3 | 0.3546872 | 9.65153 | 77844.847 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2994686 | 8.14895 | 65725.754 | 92.92 | | ^1B1 | 2 | 0.3109216 | 8.46061 | 68239.410 | 93.39 | | ^1B1 | 3 | 0.3798395 | 10.33596 | 83365.135 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2983393 | 8.11823 | 65477.910 | 97.29 | | ^3B1 | 2 | 0.3089716 | 8.40755 | 67811.430 | 97.74 | | ^3B1 | 3 | 0.3784621 | 10.29848 | 83062.834 | 97.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2994686 | 8.14895 | 65725.754 | 92.92 | | ^1B2 | 2 | 0.3109216 | 8.46061 | 68239.410 | 93.39 | | ^1B2 | 3 | 0.3798395 | 10.33596 | 83365.135 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2983393 | 8.11823 | 65477.910 | 97.29 | | ^3B2 | 2 | 0.3089716 | 8.40755 | 67811.430 | 97.74 | | ^3B2 | 3 | 0.3784621 | 10.29848 | 83062.834 | 97.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3816441 | 10.38507 | 83761.206 | 93.37 | | ^1A2 | 2 | 0.3829233 | 10.41987 | 84041.958 | 93.54 | | ^1A2 | 3 | 0.4404298 | 11.98471 | 96663.176 | 93.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3795463 | 10.32798 | 83300.779 | 97.66 | | ^3A2 | 2 | 0.3826531 | 10.41252 | 83982.658 | 97.55 | | ^3A2 | 3 | 0.4408714 | 11.99672 | 96760.094 | 97.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7310512876 2 ^1A1 -106.6504284196 3 ^1A1 -106.6024032561 1 ^3A1 -106.7323752681 2 ^3A1 -106.6532671331 3 ^3A1 -106.6030495202 1 ^1B1 -106.6582681716 2 ^1B1 -106.6468151104 3 ^1B1 -106.5778972357 1 ^3B1 -106.6593974330 2 ^3B1 -106.6487651342 3 ^3B1 -106.5792746207 1 ^1B2 -106.6582681716 2 ^1B2 -106.6468151104 3 ^1B2 -106.5778972357 1 ^3B2 -106.6593974330 2 ^3B2 -106.6487651342 3 ^3B2 -106.5792746207 1 ^1A2 -106.5760926069 2 ^1A2 -106.5748134059 3 ^1A2 -106.5173069052 1 ^3A2 -106.5781904629 2 ^3A2 -106.5750835962 3 ^3A2 -106.5168653132 Total SCF energy: -106.6878935122 Total RSTAR energy: -106.9577367444 Total CCSD energy: -106.9536318165 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2605906 | 7.09103 | 57193.023 | 95.55 | | ^1A1 | 2 | 0.3440706 | 9.36264 | 75514.764 | 95.64 | | ^1A1 | 3 | 0.3970653 | 10.80470 | 87145.765 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2558806 | 6.96287 | 56159.310 | 98.47 | | ^3A1 | 2 | 0.3387172 | 9.21696 | 74339.836 | 98.49 | | ^3A1 | 3 | 0.3947584 | 10.74192 | 86639.453 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3334247 | 9.07295 | 73178.269 | 95.66 | | ^1B1 | 2 | 0.3367008 | 9.16209 | 73897.282 | 95.49 | | ^1B1 | 3 | 0.4166337 | 11.33718 | 91440.528 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3306783 | 8.99821 | 72575.492 | 98.55 | | ^3B1 | 2 | 0.3326432 | 9.05168 | 73006.734 | 98.54 | | ^3B1 | 3 | 0.4148400 | 11.28837 | 91046.864 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3334247 | 9.07295 | 73178.269 | 95.66 | | ^1B2 | 2 | 0.3367008 | 9.16209 | 73897.282 | 95.49 | | ^1B2 | 3 | 0.4166337 | 11.33718 | 91440.528 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3306783 | 8.99821 | 72575.492 | 98.55 | | ^3B2 | 2 | 0.3326432 | 9.05168 | 73006.734 | 98.54 | | ^3B2 | 3 | 0.4148400 | 11.28837 | 91046.864 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4078845 | 11.09910 | 89520.296 | 95.61 | | ^1A2 | 2 | 0.4093855 | 11.13995 | 89849.729 | 95.81 | | ^1A2 | 3 | 0.4750040 | 12.92552 | 104251.333 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4041213 | 10.99670 | 88694.375 | 98.64 | | ^3A2 | 2 | 0.4088771 | 11.12611 | 89738.149 | 98.57 | | ^3A2 | 3 | 0.4752494 | 12.93219 | 104305.179 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6930412254 2 ^1A1 -106.6095612329 3 ^1A1 -106.5565664894 1 ^3A1 -106.6977511700 2 ^3A1 -106.6149145958 3 ^3A1 -106.5588734210 1 ^1B1 -106.6202070854 2 ^1B1 -106.6169310242 3 ^1B1 -106.5369981106 1 ^3B1 -106.6229535416 2 ^3B1 -106.6209886581 3 ^3B1 -106.5387917785 1 ^1B2 -106.6202070854 2 ^1B2 -106.6169310242 3 ^1B2 -106.5369981106 1 ^3B2 -106.6229535416 2 ^3B2 -106.6209886581 3 ^3B2 -106.5387917785 1 ^1A2 -106.5457473342 2 ^1A2 -106.5442463273 3 ^1A2 -106.4786277894 1 ^3A2 -106.5495105068 2 ^3A2 -106.5447547197 3 ^3A2 -106.4783824489 Total SCF energy: -106.6878935122 Total RSTAR energy: -106.9536318165 Total CC3 energy: -106.9611909388 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2586887 | 7.03928 | 56775.614 | 92.32 | | ^1A1 | 2 | 0.3428003 | 9.32807 | 75235.972 | 92.49 | | ^1A1 | 3 | 0.3954111 | 10.75968 | 86782.695 | 92.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2553346 | 6.94801 | 56039.458 | 97.27 | | ^3A1 | 2 | 0.3384554 | 9.20984 | 74282.372 | 97.25 | | ^3A1 | 3 | 0.3939076 | 10.71877 | 86452.726 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3327739 | 9.05524 | 73035.426 | 92.68 | | ^1B1 | 2 | 0.3360730 | 9.14501 | 73759.493 | 92.70 | | ^1B1 | 3 | 0.4154668 | 11.30543 | 91184.414 | 92.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3306329 | 8.99698 | 72565.537 | 97.42 | | ^3B1 | 2 | 0.3328985 | 9.05863 | 73062.774 | 97.53 | | ^3B1 | 3 | 0.4138200 | 11.26061 | 90822.981 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3327739 | 9.05524 | 73035.426 | 92.68 | | ^1B2 | 2 | 0.3360730 | 9.14501 | 73759.493 | 92.70 | | ^1B2 | 3 | 0.4154668 | 11.30543 | 91184.414 | 92.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3306329 | 8.99698 | 72565.537 | 97.42 | | ^3B2 | 2 | 0.3328985 | 9.05863 | 73062.774 | 97.53 | | ^3B2 | 3 | 0.4138200 | 11.26061 | 90822.981 | 97.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4081391 | 11.10603 | 89576.167 | 93.05 | | ^1A2 | 2 | 0.4096924 | 11.14830 | 89917.082 | 93.23 | | ^1A2 | 3 | 0.4736717 | 12.88926 | 103958.930 | 92.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4049695 | 11.01978 | 88880.539 | 97.69 | | ^3A2 | 2 | 0.4092955 | 11.13750 | 89829.978 | 97.58 | | ^3A2 | 3 | 0.4740025 | 12.89826 | 104031.513 | 97.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7025022061 2 ^1A1 -106.6183906234 3 ^1A1 -106.5657798836 1 ^3A1 -106.7058563784 2 ^3A1 -106.6227355439 3 ^3A1 -106.5672833323 1 ^1B1 -106.6284170498 2 ^1B1 -106.6251179560 3 ^1B1 -106.5457241738 1 ^3B1 -106.6305580228 2 ^3B1 -106.6282924448 3 ^3B1 -106.5473709854 1 ^1B2 -106.6284170498 2 ^1B2 -106.6251179560 3 ^1B2 -106.5457241738 1 ^3B2 -106.6305580228 2 ^3B2 -106.6282924448 3 ^3B2 -106.5473709854 1 ^1A2 -106.5530518859 2 ^1A2 -106.5514985656 3 ^1A2 -106.4875191987 1 ^3A2 -106.5562214017 2 ^3A2 -106.5518954399 3 ^3A2 -106.4871884861 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6401.232 784.307 Date and time (Linux) : Wed Oct 9 17:25:19 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 46 minutes 43 seconds Total wall time used in DALTON: 13 minutes 5 seconds Date and time (Linux) : Wed Oct 9 17:25:19 2019 Host name : nazare065.cluster