************************************************************************ *************** 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 16:47:54 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 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 *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 1.03 seconds Total CPU time used in HERMIT: 1.07 seconds Total wall time used in HERMIT: 0.19 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 16:47:54 2019 Host name : nazare063.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 -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 : 0.571 0.080 .-----------------------------------. | --- 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 16:47:54 2019 Host name : nazare063.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 16:47:54 2019 Host name : nazare063.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -106.9969173990843245 Iter. 1: Coupled cluster CC2 energy : -106.9967821007349045 Iter. 2: Coupled cluster CC2 energy : -106.9996227419105992 Iter. 3: Coupled cluster CC2 energy : -107.0004604210430017 Iter. 4: Coupled cluster CC2 energy : -107.0003644644605032 Iter. 5: Coupled cluster CC2 energy : -107.0003549530396327 Iter. 6: Coupled cluster CC2 energy : -107.0004008763288539 Iter. 7: Coupled cluster CC2 energy : -107.0004041093332461 Iter. 8: Coupled cluster CC2 energy : -107.0004010607212308 Iter. 9: Coupled cluster CC2 energy : -107.0004012209205371 Iter. 10: Coupled cluster CC2 energy : -107.0004011901719991 Iter. 11: Coupled cluster CC2 energy : -107.0004011735662459 Iter. 12: Coupled cluster CC2 energy : -107.0004011778457169 CC2 energy converged to within 0.10D-07 is -107.000401177846 Final 2-norm of the CC vector function: 2.14306697D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6878935122 Total MP2 energy: -106.9969173991 Total CC2 energy: -107.0004011778 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2219334446 6.0391162292 2 0.3029602682 8.2439682584 3 0.3507212205 9.5436098814 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.778467733277481 @@ 1 2 -106.697440909643788 @@ 1 3 -106.649679957353754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8539 % Double Excitation Contribution : 7.1461 % ||T1||/||T2|| : 3.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.820420 | | 1 1 | 2 4 | 86 | | -0.282365 | | 1 1 | 3 4 | 87 | | 0.350837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.072773 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.056678 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.062856 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.056678 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.062856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192721 Printed all double excitations greater than 0.053465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8389 % Double Excitation Contribution : 7.1611 % ||T1||/||T2|| : 3.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.219638 | | 1 1 | 2 4 | 86 | | 0.849685 | | 1 1 | 3 4 | 87 | | 0.282345 | | 1 1 | 4 4 | 88 | | 0.209563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.088959 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.055647 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.055724 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058806 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.055648 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.055724 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.192706 Printed all double excitations greater than 0.053521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4385 % Double Excitation Contribution : 7.5615 % ||T1||/||T2|| : 3.4964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.442764 | | 1 1 | 3 4 | 87 | | -0.809737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.075016 | | 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.056465 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.062060 | | 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.056463 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.062059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.192290 Printed all double excitations greater than 0.054997 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2205358662 6.0010861884 2 0.3001906999 8.1686044699 3 0.3499959286 9.5238736842 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.779865311602890 @@ 1 2 -106.700210477993721 @@ 1 3 -106.650405249277298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3983 % Double Excitation Contribution (+/-): 0.9085 % / 1.6932 % ||T1||/||T2|| : 6.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.831329 | | 1 1 | 2 4 | 86 | | -0.304642 | | 1 1 | 3 4 | 87 | | 0.356487 | | 1 1 | 4 4 | 88 | | -0.207369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.035732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2590 % Double Excitation Contribution (+/-): 0.9604 % / 1.7807 % ||T1||/||T2|| : 5.9567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.243917 | | 1 1 | 2 4 | 86 | | 0.851160 | | 1 1 | 3 4 | 87 | | 0.296339 | | 1 1 | 4 4 | 88 | | 0.218197 | | 1 1 | 6 4 | 90 | | -0.213066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.038284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.033112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9817 % Double Excitation Contribution (+/-): 1.0600 % / 1.9583 % ||T1||/||T2|| : 5.6684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.457229 | | 1 1 | 3 4 | 87 | | -0.822952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.037066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034747 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2949297935 8.0254479248 2 0.3097741086 8.4293822872 3 0.3750557648 10.2057865174 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.705471384386627 @@ 2 2 -106.690627069254802 @@ 2 3 -106.625345413000971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8221 % Double Excitation Contribution : 7.1779 % ||T1||/||T2|| : 3.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.863790 | | 2 1 | 2 4 | 47 | | -0.394533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061819 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.056071 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.064313 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059852 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.055056 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063537 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.081942 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.054182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3229 % Double Excitation Contribution : 6.6771 % ||T1||/||T2|| : 3.7385 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 | 61 | | 0.821275 | | 1 2 | 2 1 | 62 | | -0.299122 | | 1 2 | 3 1 | 63 | | 0.335278 | | 1 2 | 4 1 | 64 | | -0.203168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.060463 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.055376 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060382 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.067182 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.053528 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.071295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7904 % Double Excitation Contribution : 7.2096 % ||T1||/||T2|| : 3.5875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.395741 | | 2 1 | 2 4 | 47 | | 0.847715 | | 2 1 | 4 4 | 49 | | 0.219878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.074004 | | 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.063049 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.064803 | | 1 1 2 1 | 21 15 1 3 | 81 71 | 6661 | 0.056748 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.062266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192656 Printed all double excitations greater than 0.053701 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2938167890 7.9951615337 2 0.3078747957 8.3776993537 3 0.3737047825 10.1690244175 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.706584388812203 @@ 2 2 -106.692526382168694 @@ 2 3 -106.626696395352141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2537 % Double Excitation Contribution (+/-): 0.9204 % / 1.8259 % ||T1||/||T2|| : 5.9509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.875735 | | 2 1 | 2 4 | 47 | | -0.415077 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.041529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7131 % Double Excitation Contribution (+/-): 0.7103 % / 1.5766 % ||T1||/||T2|| : 6.5366 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 | 61 | | 0.827643 | | 1 2 | 2 1 | 62 | | -0.321853 | | 1 2 | 3 1 | 63 | | 0.337905 | | 1 2 | 4 1 | 64 | | -0.227783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | -0.030331 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.033386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197700 Printed all double excitations greater than 0.030245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1961 % Double Excitation Contribution (+/-): 0.9587 % / 1.8453 % ||T1||/||T2|| : 5.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.419837 | | 2 1 | 2 4 | 47 | | 0.858132 | | 2 1 | 4 4 | 49 | | 0.234790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033490 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2949297935 8.0254479248 2 0.3097741086 8.4293822872 3 0.3750557648 10.2057865174 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.705471384386627 @@ 3 2 -106.690627069254788 @@ 3 3 -106.625345413000986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8221 % Double Excitation Contribution : 7.1779 % ||T1||/||T2|| : 3.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.863790 | | 3 1 | 2 4 | 47 | | -0.394533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059852 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.055056 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063537 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061819 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.056071 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.064313 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.081942 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.054182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3229 % Double Excitation Contribution : 6.6771 % ||T1||/||T2|| : 3.7385 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 | 67 | | 0.821275 | | 1 3 | 2 1 | 68 | | -0.299122 | | 1 3 | 3 1 | 69 | | 0.335278 | | 1 3 | 4 1 | 70 | | -0.203168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.067182 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.053528 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.071295 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.060463 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.055376 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7904 % Double Excitation Contribution : 7.2096 % ||T1||/||T2|| : 3.5875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.395741 | | 3 1 | 2 4 | 47 | | 0.847715 | | 3 1 | 4 4 | 49 | | 0.219878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.074004 | | 4 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.056748 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.062266 | | 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.063049 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.064803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192656 Printed all double excitations greater than 0.053701 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2938167890 7.9951615337 2 0.3078747957 8.3776993537 3 0.3737047825 10.1690244175 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.706584388812203 @@ 3 2 -106.692526382168666 @@ 3 3 -106.626696395352155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2537 % Double Excitation Contribution (+/-): 0.9204 % / 1.8259 % ||T1||/||T2|| : 5.9509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.875735 | | 3 1 | 2 4 | 47 | | -0.415077 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.041529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7131 % Double Excitation Contribution (+/-): 0.7103 % / 1.5766 % ||T1||/||T2|| : 6.5366 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 | 67 | | 0.827643 | | 1 3 | 2 1 | 68 | | -0.321853 | | 1 3 | 3 1 | 69 | | 0.337905 | | 1 3 | 4 1 | 70 | | -0.227783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.033386 | | 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | -0.030331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197700 Printed all double excitations greater than 0.030245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1961 % Double Excitation Contribution (+/-): 0.9587 % / 1.8453 % ||T1||/||T2|| : 5.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.419837 | | 3 1 | 2 4 | 47 | | 0.858132 | | 3 1 | 4 4 | 49 | | 0.234790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033490 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3806241822 10.3573108626 2 0.3819114510 10.3923392285 3 0.4358977347 11.8613807342 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.619776995602308 @@ 4 2 -106.618489726801599 @@ 4 3 -106.564503443180669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3160 % Double Excitation Contribution : 6.6840 % ||T1||/||T2|| : 3.7365 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 | 40 | | 0.611142 | | 2 3 | 2 1 | 41 | | -0.283387 | | 3 2 | 1 1 | 25 | | 0.611105 | | 3 2 | 2 1 | 26 | | -0.283368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012111 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012112 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013657 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013376 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013377 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013658 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011023 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012359 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.016082 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017795 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013677 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.027758 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047777 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.043424 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.049339 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023212 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035521 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.031129 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.017372 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012356 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.019425 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.014137 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.020253 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013777 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.010623 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021749 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023425 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.012129 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048948 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.017561 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029602 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017311 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.021136 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014482 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.015952 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023215 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035523 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.031131 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012356 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.019426 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.014139 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.020256 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013778 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010624 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.021743 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.023422 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.012128 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024963 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042443 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.038489 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043210 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.021461 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.030924 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.027491 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012716 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011024 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012360 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024965 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042444 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.038490 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043214 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013299 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.021013 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.016168 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.022168 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015730 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.012242 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.048947 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.017559 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029599 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017309 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.021135 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014482 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.015951 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013299 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.021012 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.016166 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.022165 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.015729 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.012242 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.016083 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017796 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013677 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021463 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.030927 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.027492 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027760 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047778 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.043426 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.049343 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.017374 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.193200 Printed all double excitations greater than 0.010341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4799 % Double Excitation Contribution : 6.5201 % ||T1||/||T2|| : 3.7864 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 | 40 | | 0.613531 | | 2 3 | 2 1 | 41 | | -0.280147 | | 3 2 | 1 1 | 25 | | -0.613413 | | 3 2 | 2 1 | 26 | | 0.280090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012165 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012167 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013716 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.013716 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013718 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013718 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011068 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012413 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.016149 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017869 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.013732 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.024629 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046686 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.043285 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049302 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023297 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035634 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.031249 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017138 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011565 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.018299 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.013857 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019788 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.013982 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010656 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021873 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023560 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.012194 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.049201 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.017644 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029735 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017393 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.021233 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014545 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.016016 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023303 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035643 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.031255 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011569 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018303 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.013859 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019791 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013985 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010658 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.021865 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.023552 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.012191 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.024629 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042254 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.038540 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043419 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.021606 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.031228 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.027711 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012560 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011070 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012416 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024636 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042261 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.038546 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043426 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.018304 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.015289 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.021413 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015471 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.012050 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.049194 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.017640 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.029728 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.017389 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.021228 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.014543 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.016015 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.018299 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.015286 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021410 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.015467 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.012047 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.016153 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017872 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013734 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021611 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.031236 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.027717 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024636 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046694 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.043291 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.049310 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.017142 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.193370 Printed all double excitations greater than 0.010214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9584 % Double Excitation Contribution : 7.0416 % ||T1||/||T2|| : 3.6334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.958909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.059055 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.064405 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.058337 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.070313 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.064405 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.084368 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.058337 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.070313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192830 Printed all double excitations greater than 0.053072 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3785214913 10.3000937318 2 0.3816321355 10.3847386654 3 0.4363483210 11.8736418122 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.621879686535806 @@ 4 2 -106.618769042365045 @@ 4 3 -106.564052856842267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6330 % Double Excitation Contribution (+/-): 0.7420 % / 1.6250 % ||T1||/||T2|| : 6.4225 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 | 40 | | 0.614344 | | 2 3 | 2 1 | 41 | | -0.304120 | | 3 2 | 1 1 | 25 | | 0.614310 | | 3 2 | 2 1 | 26 | | -0.304101 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006709 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006855 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006856 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006709 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006194 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007831 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008062 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008920 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.006637 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006859 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012027 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023037 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.021479 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024589 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011640 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017876 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015646 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008625 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009280 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.008505 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007128 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008428 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010346 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007592 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007490 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009694 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010886 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010628 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011717 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022695 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024490 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.008351 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008795 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.014176 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014835 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008212 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008663 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009483 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010590 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007149 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007262 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.007535 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007999 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011641 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017878 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015646 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014807 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008506 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007129 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010347 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007491 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009692 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010883 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.010626 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011715 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010627 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014807 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020366 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.016827 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019005 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019462 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021518 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010319 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010764 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.014720 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015567 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013125 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013816 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006492 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006773 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006195 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010628 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020367 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.019005 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021520 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009371 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008221 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011380 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008537 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.006624 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.022694 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.024490 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008350 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008794 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.014174 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014833 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008211 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008662 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009482 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010589 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007149 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007262 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.007536 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.008000 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009370 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008221 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011379 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008536 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.006624 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007832 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008062 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008920 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006637 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006859 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010765 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015569 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013817 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012029 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023037 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.021479 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024590 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008626 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009281 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006493 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006773 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016827 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010320 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.014721 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007593 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.019463 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008429 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.006154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5206 % Double Excitation Contribution (+/-): 0.7731 % / 1.7062 % ||T1||/||T2|| : 6.2716 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 | 40 | | 0.625711 | | 2 3 | 2 1 | 41 | | -0.287595 | | 3 2 | 1 1 | 25 | | -0.625664 | | 3 2 | 2 1 | 26 | | 0.287574 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006849 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006849 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006850 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006850 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006329 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007997 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008234 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009111 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.006773 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.007002 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013988 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024277 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022178 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025278 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011912 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018277 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015993 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008171 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008799 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008587 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.006816 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008530 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010020 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007495 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006948 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009935 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.011149 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010895 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012008 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.023240 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.025078 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.008546 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008994 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.014481 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015159 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008403 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008865 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009695 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010824 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007302 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007416 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.007690 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008166 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011914 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018279 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015994 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015618 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008588 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.006817 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010021 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006948 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.009931 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.011145 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.010893 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.012005 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011122 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015618 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021066 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017584 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019536 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.020225 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021996 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010747 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010980 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.015152 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015814 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013468 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014069 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006445 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006330 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011124 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021066 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.019537 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021998 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006403 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010191 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008145 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011119 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008165 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023239 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025078 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008545 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008993 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.014479 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015157 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.008402 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008865 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009695 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010823 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007302 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007415 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.007689 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.008166 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006403 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010190 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008145 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011118 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008165 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007997 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008235 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009112 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006773 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.007002 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010981 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015816 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014070 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013989 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024277 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022178 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025281 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008172 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008799 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006446 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.017585 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010748 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.015154 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007495 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.020227 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008531 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.006298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2190 % Double Excitation Contribution (+/-): 0.9583 % / 1.8227 % ||T1||/||T2|| : 5.9125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.980285 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.035954 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.042980 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.035954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033353 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.0004011778457169 Iter. 1: Coupled cluster CCSD energy : -106.9945331697881699 Iter. 2: Coupled cluster CCSD energy : -106.9974433645620593 Iter. 3: Coupled cluster CCSD energy : -106.9988318953675446 Iter. 4: Coupled cluster CCSD energy : -106.9987333179163613 Iter. 5: Coupled cluster CCSD energy : -106.9986870823013874 Iter. 6: Coupled cluster CCSD energy : -106.9986762066003223 Iter. 7: Coupled cluster CCSD energy : -106.9986677752935833 Iter. 8: Coupled cluster CCSD energy : -106.9986675455524221 Iter. 9: Coupled cluster CCSD energy : -106.9986694049678277 Iter. 10: Coupled cluster CCSD energy : -106.9986694994950511 Iter. 11: Coupled cluster CCSD energy : -106.9986697049021700 Iter. 12: Coupled cluster CCSD energy : -106.9986697906799691 Iter. 13: Coupled cluster CCSD energy : -106.9986697625369061 Iter. 14: Coupled cluster CCSD energy : -106.9986697253495436 Iter. 15: Coupled cluster CCSD energy : -106.9986697249571677 CCSD energy converged to within 0.10D-07 is -106.998669724957 Final 2-norm of the CC vector function: 1.63826499D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6878935122 Total RSTAR energy: -107.0004011778 Total CCSD energy: -106.9986697250 +--------------------------------------------+ ! 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: 20710 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 0.2571923052 6.9985586340 2 0.3412066600 9.2847055212 3 0.3940038305 10.7213896127 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.741477419707422 @@ 1 2 -106.657463064924372 @@ 1 3 -106.604665894427598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5061 % Double Excitation Contribution : 4.4939 % ||T1||/||T2|| : 4.6101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.804155 | | 1 1 | 2 4 | 86 | | -0.313333 | | 1 1 | 3 4 | 87 | | 0.365119 | | 1 1 | 4 4 | 88 | | -0.229825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.049576 | | 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | -0.042713 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.044068 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.044068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6158 % Double Excitation Contribution : 4.3842 % ||T1||/||T2|| : 4.6700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.247778 | | 1 1 | 2 4 | 86 | | 0.823853 | | 1 1 | 3 4 | 87 | | 0.330071 | | 1 1 | 4 4 | 88 | | 0.228130 | | 1 1 | 6 4 | 90 | | -0.210780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.060532 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.042868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195567 Printed all double excitations greater than 0.041877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6096 % Double Excitation Contribution : 4.3904 % ||T1||/||T2|| : 4.6666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.493994 | | 1 1 | 3 4 | 87 | | -0.786145 | | 1 1 | 4 4 | 88 | | 0.203077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.048846 | | 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | 0.042223 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.042431 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.042431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041906 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.2524200885 6.8687000111 2 0.3358967108 9.1402144513 3 0.3921200133 10.6701283374 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.746249636434683 @@ 1 2 -106.662773014198621 @@ 1 3 -106.606549711691301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4630 % Double Excitation Contribution (+/-): 0.4450 % / 1.0919 % ||T1||/||T2|| : 8.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.802621 | | 1 1 | 2 4 | 86 | | -0.337487 | | 1 1 | 3 4 | 87 | | 0.371384 | | 1 1 | 4 4 | 88 | | -0.242408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.005463 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.005269 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.009769 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.006710 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.005992 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.007139 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.006307 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.006963 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.010303 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.008849 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009740 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | -0.007144 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.006367 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023291 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.009230 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.020886 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.011563 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.012571 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.010589 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.012762 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | -0.006763 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.009179 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008454 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.005431 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.005231 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.005012 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.009729 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.009762 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.005519 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.005282 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.006760 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.006565 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005819 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | -0.008294 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.006836 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008739 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.013930 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.017808 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.013354 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.016186 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.017861 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.022475 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009160 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.011925 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.015598 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.019291 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.012312 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.015441 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005290 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006254 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005021 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007235 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.005568 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.007046 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006611 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.009024 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005383 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.006066 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007762 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.005323 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.006692 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006222 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.008640 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005192 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006607 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.008832 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.011569 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.008132 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.009955 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006457 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005121 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006679 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | 0.005925 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | -0.008294 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.006836 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008739 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.013930 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.017808 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.013354 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.016186 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.017861 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.022475 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009160 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.011925 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.015598 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.019291 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.012312 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.015441 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005290 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006254 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005021 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007235 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.005568 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.007046 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006611 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.009024 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005383 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.006066 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007762 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.005323 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.006692 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006222 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.008640 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005192 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006607 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.008832 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.011569 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.008132 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.009955 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006457 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005121 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006679 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | 0.005925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.004959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4834 % Double Excitation Contribution (+/-): 0.4495 % / 1.0670 % ||T1||/||T2|| : 8.0585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.268152 | | 1 1 | 2 4 | 86 | | 0.806133 | | 1 1 | 3 4 | 87 | | 0.353281 | | 1 1 | 4 4 | 88 | | 0.228701 | | 1 1 | 6 4 | 90 | | -0.268201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | -0.005340 | | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.009696 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.007182 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | -0.006099 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | -0.006967 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | -0.006267 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.007082 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.010049 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.009061 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.009090 | | 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | -0.006993 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.010735 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.010149 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007380 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.007643 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.023285 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008750 | | 1 1 1 1 | 9 2 4 4 | 93 86 | (-) 4364 | -0.004949 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.020698 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.015127 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.013311 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.009801 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.011481 | | 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.006741 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.011373 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.009297 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.005712 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.005869 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.005570 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006106 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | -0.005809 | | 1 1 1 1 | 12 6 4 4 | 96 90 | (-) 4650 | 0.005839 | | 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | -0.006135 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008406 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.005305 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006229 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.005214 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.005281 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.006674 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.007782 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.005604 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.006592 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.005113 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.007157 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008383 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.013908 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.016284 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.014605 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.017749 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.016083 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.019678 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.011028 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.013731 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.013452 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.017112 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.014032 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.016866 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | 0.005358 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | 0.006248 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006305 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007519 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.006768 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.007313 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.007813 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.009353 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.005284 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.006656 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.008028 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.005853 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007063 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.005935 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005169 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.005871 | | 2 1 2 1 | 7 6 1 4 | 119 90 | (-) 7111 | 0.004976 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (+) 7350 | -0.005195 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.006138 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008406 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.005305 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006229 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.005215 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.005281 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.006674 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.007782 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.005604 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.006592 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.005113 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.007157 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008383 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.013908 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.016284 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.014605 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.017749 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.016083 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.019678 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.011028 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.013731 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.013452 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.017112 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.014032 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.016866 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | 0.005358 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | 0.006248 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006305 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007519 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.006768 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.007313 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.007813 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.009353 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.005284 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.006656 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.008028 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.005853 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007063 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.005935 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005169 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.005871 | | 3 1 3 1 | 7 6 1 4 | 134 90 | (-) 9001 | 0.004976 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (+) 9270 | -0.005195 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.006138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.004926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4383 % Double Excitation Contribution (+/-): 0.4683 % / 1.0934 % ||T1||/||T2|| : 7.9393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.495761 | | 1 1 | 3 4 | 87 | | -0.741514 | | 1 1 | 4 4 | 88 | | 0.213429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.005894 | | 1 1 1 1 | 6 3 4 3 | 90 59 | (+) 4064 | -0.005013 | | 1 1 1 1 | 13 3 4 3 | 97 59 | (+) 4715 | 0.008987 | | 1 1 1 1 | 16 3 4 3 | 100 59 | (-) 5009 | -0.006153 | | 1 1 1 1 | 18 3 4 3 | 102 59 | (+) 5210 | 0.005595 | | 1 1 1 1 | 18 3 4 3 | 102 59 | (-) 5210 | 0.006551 | | 1 1 1 1 | 3 4 4 3 | 87 60 | (-) 3801 | 0.005908 | | 1 1 1 1 | 3 6 4 3 | 87 62 | (-) 3803 | -0.006730 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.006273 | | 1 1 1 1 | 3 8 4 3 | 87 64 | (-) 3805 | 0.009460 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.005622 | | 1 1 1 1 | 3 13 4 3 | 87 69 | (-) 3810 | 0.008365 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.005563 | | 1 1 1 1 | 3 15 4 3 | 87 71 | (-) 3812 | -0.008929 | | 1 1 1 1 | 3 19 4 3 | 87 75 | (-) 3816 | 0.006630 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.007888 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.009813 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.016501 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.013151 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.009096 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.008216 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.005979 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.007181 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.007842 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.022561 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.008185 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.019291 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.011364 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.011699 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.009669 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.011707 | | 1 1 1 1 | 20 3 4 4 | 104 87 | (-) 5443 | 0.006282 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006194 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | -0.005408 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | -0.005244 | | 2 1 2 1 | 10 3 1 3 | 122 59 | (-) 7440 | 0.007636 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.005823 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.010534 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.009517 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.009863 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.010802 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.011563 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.012015 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.007136 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.008510 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.008848 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.010645 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.008665 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.010233 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.006308 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.008766 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.012725 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.016828 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.012817 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.015229 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.015877 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.020572 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (+) 7108 | 0.008818 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | 0.011144 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.014081 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.017553 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.011645 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.014531 | | 2 1 2 1 | 11 3 1 4 | 123 87 | (-) 7590 | -0.005814 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.006127 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005309 | | 2 1 2 1 | 4 7 1 4 | 116 91 | (-) 6761 | -0.005890 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | -0.005244 | | 3 1 3 1 | 10 3 1 3 | 137 59 | (-) 9375 | 0.007635 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.005825 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.010536 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.009515 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.009864 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.010801 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.011563 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.012015 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.007136 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.008510 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.008848 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.010645 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.008665 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.010233 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.006307 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.008767 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.012723 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.016830 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.012817 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.015229 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.015877 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.020573 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (+) 8998 | 0.008818 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | 0.011144 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.014081 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.017553 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.011645 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.014531 | | 3 1 3 1 | 11 3 1 4 | 138 87 | (-) 9540 | -0.005814 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.006127 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005309 | | 3 1 3 1 | 4 7 1 4 | 131 91 | (-) 8606 | -0.005890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.004999 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.3305648688 8.9951276522 2 0.3359946859 9.1428804916 3 0.4133075602 11.2466708188 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.668104856122369 @@ 2 2 -106.662675039018609 @@ 2 3 -106.585362164710574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6438 % Double Excitation Contribution : 4.3562 % ||T1||/||T2|| : 4.6857 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 | 61 | | -0.211950 | | 2 1 | 1 4 | 46 | | 0.796089 | | 2 1 | 2 4 | 47 | | -0.460220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.042413 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.050265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4821 % Double Excitation Contribution : 4.5179 % ||T1||/||T2|| : 4.5972 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 | 61 | | 0.779675 | | 1 2 | 2 1 | 62 | | -0.316145 | | 1 2 | 3 1 | 63 | | 0.335845 | | 1 2 | 4 1 | 64 | | -0.223808 | | 2 1 | 1 4 | 46 | | 0.228793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.042915 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.044359 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.055544 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | -0.046849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6419 % Double Excitation Contribution : 4.3581 % ||T1||/||T2|| : 4.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.496450 | | 2 1 | 2 4 | 47 | | 0.799006 | | 2 1 | 4 4 | 49 | | 0.248639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.048223 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.045450 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.042614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 3 4.11262533D-01 3.61954634D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.32843444 2 0.33135852 3 0.41126253 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.619546D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3284351262 8.9371744077 2 0.3313389325 9.0161909952 3 0.4115330242 11.1983832376 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.670234598735263 @@ 2 2 -106.667330792487220 @@ 2 3 -106.587136700718631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4961 % Double Excitation Contribution (+/-): 0.4132 % / 1.0907 % ||T1||/||T2|| : 8.0929 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 | 61 | | -0.259810 | | 2 1 | 1 4 | 46 | | 0.779232 | | 2 1 | 2 4 | 47 | | -0.472370 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.024659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5786 % Double Excitation Contribution (+/-): 0.3594 % / 1.0620 % ||T1||/||T2|| : 8.3279 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 | 61 | | 0.757321 | | 1 2 | 2 1 | 62 | | -0.333875 | | 1 2 | 3 1 | 63 | | 0.329184 | | 1 2 | 4 1 | 64 | | -0.248529 | | 2 1 | 1 4 | 46 | | 0.279530 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.025312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4549 % Double Excitation Contribution (+/-): 0.4473 % / 1.0979 % ||T1||/||T2|| : 7.9825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.525498 | | 2 1 | 2 4 | 47 | | 0.796149 | | 2 1 | 4 4 | 49 | | 0.262199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.005490 | | 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.008249 | | 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.008251 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | 0.005050 | | 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.009872 | | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.008762 | | 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.006449 | | 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.007732 | | 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.005033 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.016930 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.012100 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.010122 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.011829 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.012965 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.013504 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.007427 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.009076 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.009252 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.011633 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.009274 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.011193 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.005023 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.005735 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009568 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.011034 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.010257 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.011772 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.010987 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.013227 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.007434 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.009032 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.009213 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.011550 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.009280 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.011121 | | 2 1 1 1 | 12 15 1 3 | 12 71 | (-) 6592 | -0.006470 | | 2 1 1 1 | 14 15 1 3 | 14 71 | (+) 6594 | -0.005333 | | 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.007056 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (+) 6596 | 0.005389 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.010111 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.009375 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.008569 | | 2 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | 0.009342 | | 2 1 1 1 | 11 15 2 3 | 26 71 | (+) 6606 | 0.005971 | | 2 1 1 1 | 12 15 2 3 | 27 71 | (-) 6607 | -0.006896 | | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.007690 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.009535 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.024196 | | 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.008676 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.020623 | | 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.011984 | | 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.012386 | | 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.010240 | | 2 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | -0.012164 | | 2 1 1 1 | 11 15 4 3 | 56 71 | (-) 6636 | 0.006562 | | 2 1 1 1 | 14 18 3 3 | 44 74 | (-) 6906 | 0.006444 | | 2 1 1 1 | 5 18 4 3 | 50 74 | (-) 6912 | 0.006330 | | 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | 0.005485 | | 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | -0.006677 | | 1 1 2 1 | 26 20 1 2 | 86 48 | (-) 4504 | 0.006920 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.006665 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.006389 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.006107 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | 0.006058 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.005126 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.006793 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.017519 | | 1 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | 0.010209 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | -0.015121 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.014246 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.016215 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.013559 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.021141 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | -0.009797 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | 0.011935 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | -0.014984 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | 0.018415 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | 0.012387 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | -0.015070 | | 1 1 2 1 | 15 15 1 3 | 75 71 | (+) 6655 | 0.005273 | | 1 1 2 1 | 15 15 1 3 | 75 71 | (-) 6655 | -0.005941 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | -0.007299 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | 0.008465 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | 0.014409 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | -0.017067 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.013557 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.016035 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.017684 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.021343 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | -0.009319 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | 0.011847 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | -0.014910 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | 0.018279 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | 0.012233 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | -0.015050 | | 1 1 2 1 | 10 18 1 3 | 70 74 | (-) 6932 | -0.007071 | | 1 1 2 1 | 14 18 1 3 | 74 74 | (+) 6936 | -0.005254 | | 1 1 2 1 | 14 18 1 3 | 74 74 | (-) 6936 | 0.006647 | | 1 1 2 1 | 23 18 1 3 | 83 74 | (-) 6945 | -0.005428 | | 1 1 2 1 | 25 18 1 3 | 85 74 | (+) 6947 | 0.005878 | | 1 1 2 1 | 25 18 1 3 | 85 74 | (-) 6947 | -0.007421 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.005524 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.013833 | | 4 1 3 1 | 2 15 1 3 | 90 71 | (+) 6670 | 0.005082 | | 4 1 3 1 | 2 15 1 3 | 90 71 | (-) 6670 | -0.005948 | | 4 1 3 1 | 1 18 1 3 | 89 74 | (+) 6951 | -0.005306 | | 4 1 3 1 | 1 18 1 3 | 89 74 | (-) 6951 | 0.006407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.004972 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.3305648688 8.9951276522 2 0.3359946859 9.1428804916 3 0.4133075602 11.2466708188 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.668104856122369 @@ 3 2 -106.662675039018595 @@ 3 3 -106.585362164710588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6438 % Double Excitation Contribution : 4.3562 % ||T1||/||T2|| : 4.6857 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 | 67 | | -0.211950 | | 3 1 | 1 4 | 46 | | 0.796089 | | 3 1 | 2 4 | 47 | | -0.460220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.042413 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.050265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4821 % Double Excitation Contribution : 4.5179 % ||T1||/||T2|| : 4.5972 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 | 67 | | 0.779675 | | 1 3 | 2 1 | 68 | | -0.316145 | | 1 3 | 3 1 | 69 | | 0.335845 | | 1 3 | 4 1 | 70 | | -0.223808 | | 3 1 | 1 4 | 46 | | 0.228793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.044359 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.055544 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | -0.046849 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.042915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6419 % Double Excitation Contribution : 4.3581 % ||T1||/||T2|| : 4.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.496450 | | 3 1 | 2 4 | 47 | | 0.799006 | | 3 1 | 4 4 | 49 | | 0.248639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.048223 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.042614 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.045450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 3 4.11262533D-01 3.61954634D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.32843444 2 0.33135852 3 0.41126253 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 3.619546D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3284351260 8.9371744006 2 0.3313389324 9.0161909941 3 0.4115330245 11.1983832435 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.670234598994568 @@ 3 2 -106.667330792526812 @@ 3 3 -106.587136700503308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4961 % Double Excitation Contribution (+/-): 0.4132 % / 1.0907 % ||T1||/||T2|| : 8.0929 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 | 67 | | -0.259810 | | 3 1 | 1 4 | 46 | | 0.779232 | | 3 1 | 2 4 | 47 | | -0.472370 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.024659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5786 % Double Excitation Contribution (+/-): 0.3594 % / 1.0620 % ||T1||/||T2|| : 8.3279 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 | 67 | | 0.757321 | | 1 3 | 2 1 | 68 | | -0.333875 | | 1 3 | 3 1 | 69 | | 0.329184 | | 1 3 | 4 1 | 70 | | -0.248529 | | 3 1 | 1 4 | 46 | | 0.279530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.025312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4549 % Double Excitation Contribution (+/-): 0.4473 % / 1.0979 % ||T1||/||T2|| : 7.9825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.525498 | | 3 1 | 2 4 | 47 | | 0.796149 | | 3 1 | 4 4 | 49 | | 0.262199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.005485 | | 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.008251 | | 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.008249 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | 0.005050 | | 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.009872 | | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.008762 | | 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.006449 | | 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.007732 | | 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.005735 | | 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.011034 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.011772 | | 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.013227 | | 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.009032 | | 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.011550 | | 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.011121 | | 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.005033 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.016930 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.012100 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.010122 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.011829 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.012965 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.013504 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.007427 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.009076 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.009252 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.011633 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.009274 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.011193 | | 3 1 1 1 | 12 15 1 3 | 12 71 | (-) 6592 | -0.006470 | | 3 1 1 1 | 14 15 1 3 | 14 71 | (+) 6594 | -0.005333 | | 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.007056 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (+) 6596 | 0.005389 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.010111 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.009375 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.008569 | | 3 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | 0.009342 | | 3 1 1 1 | 11 15 2 3 | 26 71 | (+) 6606 | 0.005971 | | 3 1 1 1 | 12 15 2 3 | 27 71 | (-) 6607 | -0.006896 | | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.007690 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.009535 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.024196 | | 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.008676 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.020623 | | 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.011984 | | 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.012386 | | 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.010240 | | 3 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | -0.012164 | | 3 1 1 1 | 11 15 4 3 | 56 71 | (-) 6636 | 0.006562 | | 3 1 1 1 | 14 18 3 3 | 44 74 | (-) 6906 | 0.006444 | | 3 1 1 1 | 5 18 4 3 | 50 74 | (-) 6912 | 0.006330 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.006665 | | 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | 0.008465 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | -0.017067 | | 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | 0.005490 | | 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | -0.006677 | | 1 1 3 1 | 20 20 1 2 | 86 48 | (-) 4504 | 0.006920 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.006389 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.006107 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | 0.006058 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.005126 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.006793 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.017519 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.005524 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.013833 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.016035 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.021343 | | 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | 0.011847 | | 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | 0.018279 | | 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | -0.015050 | | 1 1 3 1 | 9 15 1 3 | 75 71 | (-) 6655 | -0.005948 | | 1 1 3 1 | 14 15 1 3 | 80 71 | (-) 6660 | 0.010209 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | -0.015121 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.014246 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.016215 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.013559 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.021141 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | -0.009797 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | 0.011935 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | -0.014984 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | 0.018415 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | 0.012387 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | -0.015070 | | 1 1 3 1 | 24 15 1 3 | 90 71 | (+) 6670 | 0.005273 | | 1 1 3 1 | 24 15 1 3 | 90 71 | (-) 6670 | -0.005941 | | 1 1 3 1 | 2 18 1 3 | 68 74 | (-) 6930 | -0.005428 | | 1 1 3 1 | 4 18 1 3 | 70 74 | (-) 6932 | -0.007421 | | 1 1 3 1 | 8 18 1 3 | 74 74 | (-) 6936 | 0.006407 | | 1 1 3 1 | 19 18 1 3 | 85 74 | (-) 6947 | -0.007071 | | 1 1 3 1 | 23 18 1 3 | 89 74 | (+) 6951 | -0.005254 | | 1 1 3 1 | 23 18 1 3 | 89 74 | (-) 6951 | 0.006647 | | 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | 0.007299 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | -0.014409 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.013557 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.017684 | | 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.005023 | | 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.009568 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.010257 | | 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.010987 | | 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | 0.009319 | | 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | 0.014910 | | 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | -0.012233 | | 3 2 2 1 | 6 15 1 3 | 30 45 | (+) 15754 | -0.005082 | | 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.007434 | | 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.009213 | | 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.009280 | | 2 2 3 1 | 10 3 1 4 | 49 48 | (+) 15935 | -0.005878 | | 2 2 3 1 | 14 3 1 4 | 53 48 | (+) 15939 | 0.005306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.004972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.4076367326 11.0923597489 2 0.4091276392 11.1329293814 3 0.4719437069 12.8422415346 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.591032992357853 @@ 4 2 -106.589542085750310 @@ 4 3 -106.526726018032818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6223 % Double Excitation Contribution : 4.3777 % ||T1||/||T2|| : 4.6736 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 | 40 | | 0.587646 | | 2 3 | 2 1 | 41 | | -0.332329 | | 3 2 | 1 1 | 25 | | 0.587644 | | 3 2 | 2 1 | 26 | | -0.332329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012656 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012656 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014276 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014155 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014155 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014276 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008949 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.010103 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013184 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.014895 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011119 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.016807 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.031784 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.030693 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.038949 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.020169 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033117 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028523 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008846 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.014813 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.010759 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017095 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.013677 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019614 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015455 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011255 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.009999 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.012001 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.029710 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.010316 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.021613 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.013711 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015896 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010114 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012194 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020169 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033117 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028523 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008846 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010759 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017095 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.013677 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019614 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015455 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011255 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.009999 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.012001 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.014562 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026452 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.025250 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.031142 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016689 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025511 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.022320 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.011973 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008949 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010103 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.014562 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026452 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.025250 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.031142 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011441 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.019496 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.016691 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.023327 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010185 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019370 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.014708 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.029710 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.010316 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.021613 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.013711 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015896 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010114 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012194 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.011441 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.019496 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.016691 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.023327 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010185 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019370 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.014708 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.013184 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.014895 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011119 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016689 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.025511 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.022320 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.016807 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.031784 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.030694 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.038949 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.014813 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.008369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8137 % Double Excitation Contribution : 4.1863 % ||T1||/||T2|| : 4.7841 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 | 40 | | 0.589937 | | 2 3 | 2 1 | 41 | | -0.329979 | | 3 2 | 1 1 | 25 | | -0.589936 | | 3 2 | 2 1 | 26 | | 0.329979 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012713 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012713 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014358 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014358 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.008221 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.008221 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014358 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.008221 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014358 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.008221 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008915 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.010127 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013195 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.014945 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011147 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.014393 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030457 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.030292 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.038579 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.020149 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033048 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.028525 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008837 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.014739 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.010298 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.016379 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.013346 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019159 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.008234 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015455 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.011293 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.010059 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.012058 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.029843 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.010343 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.021697 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.013761 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015965 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010148 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012242 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020149 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033048 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028525 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008837 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010298 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.016379 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.013346 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019159 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008234 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015455 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011293 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.010059 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.012058 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.014393 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026278 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.025197 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.031141 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016738 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025643 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.022452 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.011902 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008915 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010127 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.014393 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026278 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.025197 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.031141 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.016379 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.015447 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.022182 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009902 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018885 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.014400 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.029843 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.010343 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021697 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.013761 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015965 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.010148 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012242 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.016379 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.015447 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022182 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009902 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.018885 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.014400 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.013195 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.014945 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011147 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016738 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.025643 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.022452 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.014393 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030457 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.030292 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.038579 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.014739 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.008184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5834 % Double Excitation Contribution : 4.4166 % ||T1||/||T2|| : 4.6521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.970187 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.050426 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.051756 | | 3 1 2 1 | 6 22 1 2 | 30 50 | 11512 | -0.044827 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.059772 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.051756 | | 2 1 3 1 | 6 22 1 2 | 45 50 | 11527 | -0.044827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042031 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.4037980538 10.9879039852 2 0.4086134266 11.1189369445 3 0.4722017081 12.8492621043 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.594871671157946 @@ 4 2 -106.590056298360722 @@ 4 3 -106.526468016835040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6394 % Double Excitation Contribution (+/-): 0.3306 % / 1.0300 % ||T1||/||T2|| : 8.5145 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 | 40 | | 0.579712 | | 2 3 | 2 1 | 41 | | -0.354650 | | 3 2 | 1 1 | 25 | | 0.579712 | | 3 2 | 2 1 | 26 | | -0.354650 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006233 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006233 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006941 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007047 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007047 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006941 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.004978 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005339 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006489 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007340 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005484 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006990 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014855 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.014821 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018944 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009906 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016310 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014068 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006796 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008014 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006897 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.006474 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006414 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009669 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006665 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008102 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.004977 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.005998 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.004983 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.005127 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.005958 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012648 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014688 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.005090 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009339 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010684 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005558 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006752 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006383 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007846 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.004997 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.005125 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006029 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009906 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016310 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014068 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007492 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006897 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.006474 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009669 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008102 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.005998 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.004983 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.005127 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.005958 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.005587 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007492 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012050 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.009518 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012064 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011894 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015028 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006968 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008173 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010239 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012523 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009166 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010982 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005659 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006443 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.004978 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005587 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012050 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012064 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015028 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008571 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008264 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011786 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005397 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010271 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007899 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012648 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014688 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.005090 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009339 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010684 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005558 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006752 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006383 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007846 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.004997 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.005125 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006029 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008571 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008264 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011786 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005397 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010271 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007899 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005339 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006489 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007340 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005484 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008173 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012523 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010982 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006990 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014855 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.014821 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018944 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006796 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008014 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005659 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006443 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.009518 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006968 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010239 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006665 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011894 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006414 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009166 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.004977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.004666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5703 % Double Excitation Contribution (+/-): 0.3445 % / 1.0851 % ||T1||/||T2|| : 8.3034 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 | 40 | | 0.596497 | | 2 3 | 2 1 | 41 | | -0.336866 | | 3 2 | 1 1 | 25 | | -0.596497 | | 3 2 | 2 1 | 26 | | 0.336866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006438 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006438 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007177 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007177 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007177 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007177 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005126 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005503 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006689 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007556 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005636 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.008437 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016026 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015523 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.019730 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010241 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016845 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.014515 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006352 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007530 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.006821 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.006216 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006537 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009344 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006716 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007603 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.004889 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.005572 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.005104 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.005264 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.006116 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012990 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015092 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.005232 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009584 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010971 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005725 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006954 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006567 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008069 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005132 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.005256 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006189 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010241 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016845 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014515 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.008051 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006821 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.006216 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009344 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007603 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.005572 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.005104 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.005264 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006116 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.005851 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.008051 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012533 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010090 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012492 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.012569 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.015480 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007385 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008411 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010743 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012815 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009577 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011253 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005324 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006083 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005126 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005851 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012533 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012492 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015480 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005632 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009631 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008389 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011696 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005192 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009904 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007549 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012990 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015092 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.005232 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009584 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010971 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005725 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006954 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006567 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008069 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.005132 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.005256 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006189 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.005632 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009631 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008389 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011696 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005192 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009904 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007549 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005503 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006689 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007556 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005636 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008411 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012815 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011253 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008437 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016026 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015523 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019730 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006352 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007530 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005324 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006083 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.010090 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007385 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010743 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006716 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012569 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006537 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009577 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.004889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.004783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4074 % Double Excitation Contribution (+/-): 0.4646 % / 1.1280 % ||T1||/||T2|| : 7.8606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.983500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.025430 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.026337 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.030132 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.026337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025240 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.9986697249571677 Iter. 1: Coupled cluster CC3 energy : -107.0071070508325306 Iter. 2: Coupled cluster CC3 energy : -107.0066450131749320 Iter. 3: Coupled cluster CC3 energy : -107.0067437772327565 Iter. 4: Coupled cluster CC3 energy : -107.0067897408253970 Iter. 5: Coupled cluster CC3 energy : -107.0067958843005016 Iter. 6: Coupled cluster CC3 energy : -107.0067912058132578 Iter. 7: Coupled cluster CC3 energy : -107.0067927265026810 Iter. 8: Coupled cluster CC3 energy : -107.0067932451848520 Iter. 9: Coupled cluster CC3 energy : -107.0067929969842879 Iter. 10: Coupled cluster CC3 energy : -107.0067930628734416 Iter. 11: Coupled cluster CC3 energy : -107.0067930689115201 CC3 energy converged to within 0.10D-07 is -107.006793068912 Final 2-norm of the CC vector function: 7.69479774D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6878935122 Total RSTAR energy: -106.9986697250 Total CC3 energy: -107.0067930689 +--------------------------------------------+ ! 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: 20710 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= 0.394004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550854576 6.9412283919 2 0.3399380921 9.2501860320 3 0.3922832452 10.6745701034 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.751707611357219 @@ 1 2 -106.666854976800352 @@ 1 3 -106.614509823743958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7853 % Double Excitation Contribution : 8.2147 % ||T1||/||T2|| : 3.3427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.789084 | | 1 1 | 2 4 | 86 | | -0.301636 | | 1 1 | 3 4 | 87 | | 0.363954 | | 1 1 | 4 4 | 88 | | -0.220640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.078350 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060455 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.066438 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060455 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.066438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2237 % Double Excitation Contribution : 7.7763 % ||T1||/||T2|| : 3.4438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.232604 | | 1 1 | 2 4 | 86 | | 0.810654 | | 1 1 | 3 4 | 87 | | 0.325199 | | 1 1 | 4 4 | 88 | | 0.228331 | | 1 1 | 6 4 | 90 | | -0.206735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.092656 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056991 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.059808 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056991 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.059808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192066 Printed all double excitations greater than 0.055772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0876 % Double Excitation Contribution : 7.9124 % ||T1||/||T2|| : 3.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.486416 | | 1 1 | 3 4 | 87 | | -0.769853 | | 1 1 | 4 4 | 88 | | 0.195525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.074810 | | 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.056913 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.062650 | | 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.056913 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.062650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191925 Printed all double excitations greater than 0.056258 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= 0.392283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255089 6.941316 2 0.339940 9.250239 3 0.392287 10.674661 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 -106.614506480926110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7901 % Double Excitation Contribution : 8.2099 % ||T1||/||T2|| : 3.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.789103 | | 1 1 | 2 4 | 86 | | -0.301656 | | 1 1 | 3 4 | 87 | | 0.363961 | | 1 1 | 4 4 | 88 | | -0.220645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.078319 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060425 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.066416 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060425 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.066416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2279 % Double Excitation Contribution : 7.7721 % ||T1||/||T2|| : 3.4448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.232619 | | 1 1 | 2 4 | 86 | | 0.810671 | | 1 1 | 3 4 | 87 | | 0.325210 | | 1 1 | 4 4 | 88 | | 0.228331 | | 1 1 | 6 4 | 90 | | -0.206735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.092622 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056965 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.059790 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056965 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.059790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.055757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0920 % Double Excitation Contribution : 7.9080 % ||T1||/||T2|| : 3.4126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.486428 | | 1 1 | 3 4 | 87 | | -0.769876 | | 1 1 | 4 4 | 88 | | 0.195525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.074781 | | 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.056888 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.062632 | | 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.056888 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.062632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.191929 Printed all double excitations greater than 0.056242 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= 0.339940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255135 6.942588 2 0.339960 9.250781 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.666833126315950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9340 % Double Excitation Contribution : 8.0660 % ||T1||/||T2|| : 3.3761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.789675 | | 1 1 | 2 4 | 86 | | -0.302132 | | 1 1 | 3 4 | 87 | | 0.364051 | | 1 1 | 4 4 | 88 | | -0.220971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.077307 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.059445 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.065733 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.059445 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.065733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191764 Printed all double excitations greater than 0.056801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3517 % Double Excitation Contribution : 7.6483 % ||T1||/||T2|| : 3.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.233076 | | 1 1 | 2 4 | 86 | | 0.811162 | | 1 1 | 3 4 | 87 | | 0.325496 | | 1 1 | 4 4 | 88 | | 0.228346 | | 1 1 | 6 4 | 90 | | -0.206821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.091561 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056080 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.059190 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056080 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.059190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192200 Printed all double excitations greater than 0.055311 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255199 6.944310 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.751594358228672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1432 % Double Excitation Contribution : 7.8568 % ||T1||/||T2|| : 3.4246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.790497 | | 1 1 | 2 4 | 86 | | -0.302591 | | 1 1 | 3 4 | 87 | | 0.364297 | | 1 1 | 4 4 | 88 | | -0.221562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075812 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.058010 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.064715 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.058010 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.064715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191982 Printed all double excitations greater than 0.056060 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.392120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518046794 6.8519538782 2 0.3357189800 9.1353781504 3 0.3909411005 10.6380484880 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.754988389469375 @@ 1 2 -106.671074088947421 @@ 1 3 -106.615851968455402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0816 % Double Excitation Contribution (+/-): 0.9380 % / 1.9804 % ||T1||/||T2|| : 5.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.799520 | | 1 1 | 2 4 | 86 | | -0.328417 | | 1 1 | 3 4 | 87 | | 0.372570 | | 1 1 | 4 4 | 88 | | -0.237099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1396 % Double Excitation Contribution (+/-): 0.9352 % / 1.9252 % ||T1||/||T2|| : 5.8275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.254165 | | 1 1 | 2 4 | 86 | | 0.806786 | | 1 1 | 3 4 | 87 | | 0.345861 | | 1 1 | 4 4 | 88 | | 0.233550 | | 1 1 | 6 4 | 90 | | -0.261364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.036317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9470 % Double Excitation Contribution (+/-): 1.0054 % / 2.0476 % ||T1||/||T2|| : 5.6351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.502908 | | 1 1 | 3 4 | 87 | | -0.764333 | | 1 1 | 4 4 | 88 | | 0.210470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.036490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034946 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= 0.390941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251792 6.851609 2 0.335707 9.135047 3 0.390943 10.638097 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.615850192405759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0816 % Double Excitation Contribution (+/-): 0.9380 % / 1.9803 % ||T1||/||T2|| : 5.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.799522 | | 1 1 | 2 4 | 86 | | -0.328411 | | 1 1 | 3 4 | 87 | | 0.372572 | | 1 1 | 4 4 | 88 | | -0.237097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1396 % Double Excitation Contribution (+/-): 0.9352 % / 1.9252 % ||T1||/||T2|| : 5.8276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.254143 | | 1 1 | 2 4 | 86 | | 0.806785 | | 1 1 | 3 4 | 87 | | 0.345880 | | 1 1 | 4 4 | 88 | | 0.233546 | | 1 1 | 6 4 | 90 | | -0.261365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.036317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9483 % Double Excitation Contribution (+/-): 1.0049 % / 2.0469 % ||T1||/||T2|| : 5.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.502921 | | 1 1 | 3 4 | 87 | | -0.764333 | | 1 1 | 4 4 | 88 | | 0.210473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.036480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034938 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= 0.335707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251793 6.851635 2 0.335702 9.134911 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.671091247410686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1388 % Double Excitation Contribution (+/-): 0.9160 % / 1.9451 % ||T1||/||T2|| : 5.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.799682 | | 1 1 | 2 4 | 86 | | -0.328802 | | 1 1 | 3 4 | 87 | | 0.372518 | | 1 1 | 4 4 | 88 | | -0.237238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1950 % Double Excitation Contribution (+/-): 0.9140 % / 1.8910 % ||T1||/||T2|| : 5.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.254701 | | 1 1 | 2 4 | 86 | | 0.806846 | | 1 1 | 3 4 | 87 | | 0.346170 | | 1 1 | 4 4 | 88 | | 0.233421 | | 1 1 | 6 4 | 90 | | -0.261392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.035859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033496 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251791 6.851583 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.755002006138483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2156 % Double Excitation Contribution (+/-): 0.8866 % / 1.8978 % ||T1||/||T2|| : 5.9088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.799879 | | 1 1 | 2 4 | 86 | | -0.329010 | | 1 1 | 3 4 | 87 | | 0.372681 | | 1 1 | 4 4 | 88 | | -0.237508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033373 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.413308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3298506942 8.9756939712 2 0.3357976609 9.1375191674 3 0.4120991971 11.2137895852 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.676942374733358 @@ 2 2 -106.670995408017561 @@ 2 3 -106.594693871798896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2953 % Double Excitation Contribution : 7.7047 % ||T1||/||T2|| : 3.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.794098 | | 2 1 | 2 4 | 47 | | -0.458395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060856 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063914 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059148 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062852 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.079563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.192141 Printed all double excitations greater than 0.055515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5061 % Double Excitation Contribution : 7.4939 % ||T1||/||T2|| : 3.5134 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 | 61 | | 0.778001 | | 1 2 | 2 1 | 62 | | -0.313854 | | 1 2 | 3 1 | 63 | | 0.339427 | | 1 2 | 4 1 | 64 | | -0.224141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.061585 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.055752 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.061591 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.065181 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.055255 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192360 Printed all double excitations greater than 0.054750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3059 % Double Excitation Contribution : 7.6941 % ||T1||/||T2|| : 3.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.484682 | | 2 1 | 2 4 | 47 | | 0.787468 | | 2 1 | 4 4 | 49 | | 0.246452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.073171 | | 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.062149 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.064807 | | 1 1 2 1 | 21 15 1 3 | 81 71 | 6661 | 0.056446 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.061998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055477 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= 0.412099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329848 8.975631 2 0.335796 9.137466 3 0.412097 11.213717 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.594696544001835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2953 % Double Excitation Contribution : 7.7047 % ||T1||/||T2|| : 3.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.794096 | | 2 1 | 2 4 | 47 | | -0.458390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060856 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063914 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059147 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062852 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.079563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.192141 Printed all double excitations greater than 0.055515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5061 % Double Excitation Contribution : 7.4939 % ||T1||/||T2|| : 3.5134 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 | 61 | | 0.777998 | | 1 2 | 2 1 | 62 | | -0.313853 | | 1 2 | 3 1 | 63 | | 0.339426 | | 1 2 | 4 1 | 64 | | -0.224140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.061584 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.055752 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.061590 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.065181 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.055255 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192360 Printed all double excitations greater than 0.054750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3059 % Double Excitation Contribution : 7.6941 % ||T1||/||T2|| : 3.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.484676 | | 2 1 | 2 4 | 47 | | 0.787471 | | 2 1 | 4 4 | 49 | | 0.246453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.073171 | | 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.062149 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.064808 | | 1 1 2 1 | 21 15 1 3 | 81 71 | 6661 | 0.056447 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.061998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055477 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= 0.335796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329870 8.976224 2 0.335780 9.137033 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.671013284577015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4743 % Double Excitation Contribution : 7.5257 % ||T1||/||T2|| : 3.5054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.794427 | | 2 1 | 2 4 | 47 | | -0.458449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059522 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062964 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057778 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.061891 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.078106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.192327 Printed all double excitations greater than 0.054866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6561 % Double Excitation Contribution : 7.3439 % ||T1||/||T2|| : 3.5520 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 | 61 | | 0.778227 | | 1 2 | 2 1 | 62 | | -0.313885 | | 1 2 | 3 1 | 63 | | 0.339404 | | 1 2 | 4 1 | 64 | | -0.224121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.060333 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.054643 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060803 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.064183 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.054542 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.192516 Printed all double excitations greater than 0.054199 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329868 8.976169 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.676924906235655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4869 % Double Excitation Contribution : 7.5131 % ||T1||/||T2|| : 3.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.794465 | | 2 1 | 2 4 | 47 | | -0.458497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059422 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062895 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057678 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.061823 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.077998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.192340 Printed all double excitations greater than 0.054820 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.411533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3280488597 8.9266635618 2 0.3324274580 9.0458112808 3 0.4105208726 11.1708411914 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.678744209178973 @@ 2 2 -106.674365610938466 @@ 2 3 -106.596272196280552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2023 % Double Excitation Contribution (+/-): 0.8307 % / 1.9669 % ||T1||/||T2|| : 5.8944 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 | 61 | | -0.197467 | | 2 1 | 1 4 | 46 | | 0.794805 | | 2 1 | 2 4 | 47 | | -0.478564 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.033452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5146 % Double Excitation Contribution (+/-): 0.6852 % / 1.8002 % ||T1||/||T2|| : 6.2638 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 | 61 | | 0.774135 | | 1 2 | 2 1 | 62 | | -0.335236 | | 1 2 | 3 1 | 63 | | 0.339333 | | 1 2 | 4 1 | 64 | | -0.250271 | | 2 1 | 1 4 | 46 | | 0.214422 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0884 % Double Excitation Contribution (+/-): 0.9251 % / 1.9865 % ||T1||/||T2|| : 5.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.515815 | | 2 1 | 2 4 | 47 | | 0.793944 | | 2 1 | 4 4 | 49 | | 0.262346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034127 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= 0.410521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328039 8.926392 2 0.332419 9.045575 3 0.410511 11.170563 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 -106.596282415091551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2023 % Double Excitation Contribution (+/-): 0.8308 % / 1.9669 % ||T1||/||T2|| : 5.8944 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 | 61 | | -0.197393 | | 2 1 | 1 4 | 46 | | 0.794834 | | 2 1 | 2 4 | 47 | | -0.478561 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.033453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5146 % Double Excitation Contribution (+/-): 0.6852 % / 1.8002 % ||T1||/||T2|| : 6.2638 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 | 61 | | 0.774155 | | 1 2 | 2 1 | 62 | | -0.335244 | | 1 2 | 3 1 | 63 | | 0.339342 | | 1 2 | 4 1 | 64 | | -0.250278 | | 2 1 | 1 4 | 46 | | 0.214344 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0884 % Double Excitation Contribution (+/-): 0.9251 % / 1.9865 % ||T1||/||T2|| : 5.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.515798 | | 2 1 | 2 4 | 47 | | 0.793953 | | 2 1 | 4 4 | 49 | | 0.262349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034127 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= 0.332419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328045 8.926554 2 0.332351 9.043726 Converged root to diff. 0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.674442235314075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2749 % Double Excitation Contribution (+/-): 0.8068 % / 1.9182 % ||T1||/||T2|| : 5.9747 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 | 61 | | -0.198789 | | 2 1 | 1 4 | 46 | | 0.794878 | | 2 1 | 2 4 | 47 | | -0.478423 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5725 % Double Excitation Contribution (+/-): 0.6665 % / 1.7611 % ||T1||/||T2|| : 6.3399 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 | 61 | | 0.774254 | | 1 2 | 2 1 | 62 | | -0.335295 | | 1 2 | 3 1 | 63 | | 0.339327 | | 1 2 | 4 1 | 64 | | -0.250329 | | 2 1 | 1 4 | 46 | | 0.214994 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031161 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328063 8.927054 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.678729849448686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2790 % Double Excitation Contribution (+/-): 0.8056 % / 1.9154 % ||T1||/||T2|| : 5.9792 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 | 61 | | -0.198782 | | 2 1 | 1 4 | 46 | | 0.794873 | | 2 1 | 2 4 | 47 | | -0.478460 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.032991 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.413308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3298506942 8.9756939712 2 0.3357976609 9.1375191674 3 0.4120991971 11.2137895852 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.676942374733358 @@ 3 2 -106.670995408017561 @@ 3 3 -106.594693871798881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2953 % Double Excitation Contribution : 7.7047 % ||T1||/||T2|| : 3.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.794098 | | 3 1 | 2 4 | 47 | | -0.458395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059148 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062852 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060856 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063914 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.079563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.192141 Printed all double excitations greater than 0.055515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5061 % Double Excitation Contribution : 7.4939 % ||T1||/||T2|| : 3.5134 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 | 67 | | 0.778001 | | 1 3 | 2 1 | 68 | | -0.313854 | | 1 3 | 3 1 | 69 | | 0.339427 | | 1 3 | 4 1 | 70 | | -0.224141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.065181 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.055255 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073728 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.061585 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.055752 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.061591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192360 Printed all double excitations greater than 0.054750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3059 % Double Excitation Contribution : 7.6941 % ||T1||/||T2|| : 3.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.484682 | | 3 1 | 2 4 | 47 | | 0.787468 | | 3 1 | 4 4 | 49 | | 0.246452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.073171 | | 4 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.056446 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.061998 | | 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.062149 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.064807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055477 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= 0.412099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329848 8.975631 2 0.335796 9.137466 3 0.412097 11.213717 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.594696544001835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2953 % Double Excitation Contribution : 7.7047 % ||T1||/||T2|| : 3.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.794096 | | 3 1 | 2 4 | 47 | | -0.458390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059147 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062852 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060856 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063914 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.079563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.192141 Printed all double excitations greater than 0.055515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5061 % Double Excitation Contribution : 7.4939 % ||T1||/||T2|| : 3.5134 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 | 67 | | 0.777998 | | 1 3 | 2 1 | 68 | | -0.313853 | | 1 3 | 3 1 | 69 | | 0.339426 | | 1 3 | 4 1 | 70 | | -0.224140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.065181 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.055255 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073728 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.061584 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.055752 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.061590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192360 Printed all double excitations greater than 0.054750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3059 % Double Excitation Contribution : 7.6941 % ||T1||/||T2|| : 3.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.484676 | | 3 1 | 2 4 | 47 | | 0.787471 | | 3 1 | 4 4 | 49 | | 0.246453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.073171 | | 4 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.056447 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.061998 | | 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.062149 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.064808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055477 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= 0.335796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329870 8.976224 2 0.335780 9.137033 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.671013284577000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4743 % Double Excitation Contribution : 7.5257 % ||T1||/||T2|| : 3.5054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.794427 | | 3 1 | 2 4 | 47 | | -0.458449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057778 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.061891 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059522 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062964 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.078106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.192327 Printed all double excitations greater than 0.054866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6561 % Double Excitation Contribution : 7.3439 % ||T1||/||T2|| : 3.5520 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 | 67 | | 0.778227 | | 1 3 | 2 1 | 68 | | -0.313885 | | 1 3 | 3 1 | 69 | | 0.339404 | | 1 3 | 4 1 | 70 | | -0.224121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.064183 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.054542 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073007 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.060333 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.054643 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.192516 Printed all double excitations greater than 0.054199 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329868 8.976169 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.676924906235655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4869 % Double Excitation Contribution : 7.5131 % ||T1||/||T2|| : 3.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.794465 | | 3 1 | 2 4 | 47 | | -0.458497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057678 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.061823 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059422 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062895 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.077998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.192340 Printed all double excitations greater than 0.054820 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.411533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3280488597 8.9266635602 2 0.3324274579 9.0458112800 3 0.4105208727 11.1708411923 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.678744209240222 @@ 3 2 -106.674365610968664 @@ 3 3 -106.596272196246389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2023 % Double Excitation Contribution (+/-): 0.8307 % / 1.9669 % ||T1||/||T2|| : 5.8944 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 | 67 | | -0.197467 | | 3 1 | 1 4 | 46 | | 0.794805 | | 3 1 | 2 4 | 47 | | -0.478564 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.033452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5146 % Double Excitation Contribution (+/-): 0.6852 % / 1.8002 % ||T1||/||T2|| : 6.2638 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 | 67 | | 0.774135 | | 1 3 | 2 1 | 68 | | -0.335236 | | 1 3 | 3 1 | 69 | | 0.339333 | | 1 3 | 4 1 | 70 | | -0.250271 | | 3 1 | 1 4 | 46 | | 0.214422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0884 % Double Excitation Contribution (+/-): 0.9251 % / 1.9865 % ||T1||/||T2|| : 5.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.515815 | | 3 1 | 2 4 | 47 | | 0.793944 | | 3 1 | 4 4 | 49 | | 0.262346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034127 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= 0.410521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328039 8.926392 2 0.332419 9.045575 3 0.410511 11.170563 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 -106.596282415059221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2023 % Double Excitation Contribution (+/-): 0.8308 % / 1.9669 % ||T1||/||T2|| : 5.8944 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 | 67 | | -0.197393 | | 3 1 | 1 4 | 46 | | 0.794834 | | 3 1 | 2 4 | 47 | | -0.478561 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.033453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5146 % Double Excitation Contribution (+/-): 0.6852 % / 1.8002 % ||T1||/||T2|| : 6.2638 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 | 67 | | 0.774155 | | 1 3 | 2 1 | 68 | | -0.335244 | | 1 3 | 3 1 | 69 | | 0.339342 | | 1 3 | 4 1 | 70 | | -0.250278 | | 3 1 | 1 4 | 46 | | 0.214344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0884 % Double Excitation Contribution (+/-): 0.9251 % / 1.9865 % ||T1||/||T2|| : 5.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.515798 | | 3 1 | 2 4 | 47 | | 0.793953 | | 3 1 | 4 4 | 49 | | 0.262349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034127 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= 0.332419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328045 8.926554 2 0.332351 9.043726 Converged root to diff. 0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.674442235252471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2749 % Double Excitation Contribution (+/-): 0.8068 % / 1.9182 % ||T1||/||T2|| : 5.9747 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 | 67 | | -0.198789 | | 3 1 | 1 4 | 46 | | 0.794878 | | 3 1 | 2 4 | 47 | | -0.478423 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5725 % Double Excitation Contribution (+/-): 0.6665 % / 1.7611 % ||T1||/||T2|| : 6.3399 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 | 67 | | 0.774254 | | 1 3 | 2 1 | 68 | | -0.335295 | | 1 3 | 3 1 | 69 | | 0.339327 | | 1 3 | 4 1 | 70 | | -0.250329 | | 3 1 | 1 4 | 46 | | 0.214994 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031161 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328063 8.927054 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.678729849444153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2790 % Double Excitation Contribution (+/-): 0.8056 % / 1.9154 % ||T1||/||T2|| : 5.9792 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 | 67 | | -0.198782 | | 3 1 | 1 4 | 46 | | 0.794873 | | 3 1 | 2 4 | 47 | | -0.478460 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.032991 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.471944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4083445242 11.1116197369 2 0.4099006341 11.1539636437 3 0.4705980559 12.8056245089 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.598448544755087 @@ 4 2 -106.596892434762893 @@ 4 3 -106.536195012962196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8506 % Double Excitation Contribution : 7.1494 % ||T1||/||T2|| : 3.6038 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 | 40 | | 0.577848 | | 2 3 | 2 1 | 41 | | -0.329196 | | 3 2 | 1 1 | 25 | | 0.577848 | | 3 2 | 2 1 | 26 | | -0.329196 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013287 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013287 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014956 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014822 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014822 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014956 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011059 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012056 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015181 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015919 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011266 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.024774 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045907 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.042132 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050988 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023090 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.037097 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.030087 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011338 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011530 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.023304 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014950 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024340 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.019119 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.026021 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017915 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011980 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021162 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023566 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011954 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048370 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014154 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027235 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015819 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018646 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010812 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012124 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023090 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037097 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030087 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014950 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024340 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.019119 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.026021 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017915 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011980 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.021162 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.023566 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.011954 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023509 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041617 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.037352 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043719 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019993 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029602 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023941 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014890 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011059 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012056 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023509 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041617 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037352 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043719 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014655 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026083 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.021918 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.029432 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011410 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021692 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015456 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.048370 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014154 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027235 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015819 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018646 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010812 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012124 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014655 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026083 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021918 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.029432 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011410 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021692 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015456 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015181 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015919 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011266 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019993 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029602 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023941 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024774 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045907 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.042132 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050988 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011338 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011530 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023304 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192718 Printed all double excitations greater than 0.010695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0268 % Double Excitation Contribution : 6.9732 % ||T1||/||T2|| : 3.6525 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 | 40 | | 0.580485 | | 2 3 | 2 1 | 41 | | -0.326378 | | 3 2 | 1 1 | 25 | | -0.580485 | | 3 2 | 2 1 | 26 | | 0.326378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013357 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013357 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015050 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015050 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015050 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015050 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011049 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012098 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015212 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015981 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011297 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.023484 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.045197 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.041948 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050822 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023115 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.037096 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.030129 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.011290 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.011431 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.023043 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014544 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.023728 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.018828 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025628 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017886 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.012006 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021276 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023679 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.012043 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048599 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014192 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027346 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015884 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018728 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010846 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012169 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023115 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037096 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030129 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014544 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023728 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018828 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025628 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017886 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012006 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.021276 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.023679 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.012043 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.023484 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.041665 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.037471 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043891 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020090 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.029777 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.024098 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014735 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011049 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012098 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023484 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041665 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037471 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043891 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011013 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.023728 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.020765 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028379 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011096 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021193 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015129 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.048599 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014192 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.027346 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.015884 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018728 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.010846 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012169 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011013 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.023728 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020765 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028379 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011096 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021193 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015129 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015212 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015981 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011297 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020090 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029777 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024098 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023484 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045197 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041948 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050822 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011290 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011431 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023043 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192901 Printed all double excitations greater than 0.010563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2436 % Double Excitation Contribution : 7.7564 % ||T1||/||T2|| : 3.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.953251 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.062256 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.069093 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.062298 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.075600 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.069093 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.091684 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.062298 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.075600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055701 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= 0.470598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408342 11.111555 2 0.409901 11.153964 3 0.470595 12.805532 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 -106.536198400437442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8506 % Double Excitation Contribution : 7.1494 % ||T1||/||T2|| : 3.6038 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 | 40 | | 0.577848 | | 2 3 | 2 1 | 41 | | -0.329196 | | 3 2 | 1 1 | 25 | | 0.577848 | | 3 2 | 2 1 | 26 | | -0.329196 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013287 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013287 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014956 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014822 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014822 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014956 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011059 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012056 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015181 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015919 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011266 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.024774 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045907 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.042132 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050988 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023090 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.037097 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.030087 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011338 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011530 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.023304 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014950 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024340 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.019119 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.026021 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017915 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011980 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021162 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023566 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011954 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048370 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014154 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027235 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015819 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018646 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010812 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012124 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023090 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037097 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030087 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014950 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024340 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.019119 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.026021 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017915 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011980 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.021162 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.023566 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.011954 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023509 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041617 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.037352 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043719 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019993 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029602 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023941 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014890 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011059 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012056 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023509 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041617 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037352 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043719 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014655 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026083 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.021918 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.029432 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011410 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021692 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015456 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.048370 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014154 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027235 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015819 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018646 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010812 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012124 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014655 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026083 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021918 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.029432 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011410 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021692 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015456 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015181 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015919 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011266 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019993 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029602 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023941 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024774 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045907 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.042132 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050988 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011338 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011530 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023304 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192718 Printed all double excitations greater than 0.010695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0295 % Double Excitation Contribution : 6.9705 % ||T1||/||T2|| : 3.6532 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 | 40 | | 0.580499 | | 2 3 | 2 1 | 41 | | -0.326373 | | 3 2 | 1 1 | 25 | | -0.580499 | | 3 2 | 2 1 | 26 | | 0.326373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013357 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013357 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015050 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015050 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015050 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015050 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011046 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012095 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015210 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015980 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011297 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.023475 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.045182 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.041936 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050816 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023111 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.037096 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.030130 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.011286 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.011428 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.023037 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014539 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.023721 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.018824 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025623 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017884 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.012006 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021264 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023669 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.012036 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048582 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014188 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027341 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015883 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018728 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010846 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012170 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023111 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037096 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030130 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014539 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023721 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018824 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025623 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017884 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012006 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.021264 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.023669 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.012036 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.023475 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.041653 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.037460 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043884 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020088 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.029778 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.024099 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014732 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011046 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012095 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023475 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041653 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037460 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043884 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011010 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.023721 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.020760 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028372 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011094 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021190 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015128 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.048582 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014188 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.027341 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.015883 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018728 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.010846 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012170 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011010 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.023721 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020760 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028372 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011094 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021190 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015128 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015210 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015980 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011297 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020088 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029778 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024099 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023475 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045182 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041936 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050816 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011286 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011428 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023037 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.010561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2436 % Double Excitation Contribution : 7.7564 % ||T1||/||T2|| : 3.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.953251 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.062256 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.069093 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.062298 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.075600 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.069093 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.091684 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.062298 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.075600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055701 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= 0.409901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408321 11.110970 2 0.409870 11.153140 Converged root to diff. 0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.596922691913989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9658 % Double Excitation Contribution : 7.0342 % ||T1||/||T2|| : 3.6354 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 | 40 | | 0.578299 | | 2 3 | 2 1 | 41 | | -0.329281 | | 3 2 | 1 1 | 25 | | 0.578299 | | 3 2 | 2 1 | 26 | | -0.329281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013282 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013282 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014951 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014817 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014817 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014951 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011003 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012006 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015143 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015916 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011282 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.024429 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045345 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.041716 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050592 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023023 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.037018 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.030082 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011074 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011271 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.022970 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014809 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024085 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.018926 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025827 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017860 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011974 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.020559 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.022975 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011645 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.047601 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014046 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027086 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015779 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018591 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010819 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012152 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023023 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037018 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030082 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014809 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024085 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018926 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025827 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017860 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011974 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.020559 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.022975 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.011645 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023123 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040993 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.036897 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043286 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019914 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029515 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023935 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014815 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011003 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012006 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023123 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040993 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.036897 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043286 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014530 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025846 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.021737 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.029247 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011380 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021642 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015448 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.047601 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014046 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027086 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015779 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018591 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010819 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012152 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014530 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025846 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021737 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.029247 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011380 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021642 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015448 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015143 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015916 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011282 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019914 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029515 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023935 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024429 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045345 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041716 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050592 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011074 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011271 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022970 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.010609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1435 % Double Excitation Contribution : 6.8565 % ||T1||/||T2|| : 3.6857 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 | 40 | | 0.580942 | | 2 3 | 2 1 | 41 | | -0.326453 | | 3 2 | 1 1 | 25 | | -0.580942 | | 3 2 | 2 1 | 26 | | 0.326453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013352 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013352 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015046 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015046 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015046 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015046 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010990 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012046 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015173 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015977 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011313 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.023088 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.044610 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.041523 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050423 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023046 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.037020 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.030126 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.011032 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.011177 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.022717 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014395 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.023462 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.018633 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025429 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017832 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.012001 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.020668 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023085 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011729 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.047825 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014086 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027195 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015844 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018674 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010856 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012198 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023046 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037020 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030126 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014395 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023462 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018633 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025429 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017832 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012001 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.020668 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.023085 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.011729 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.023088 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.041033 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.037008 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043455 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020010 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.029695 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.024094 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014661 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010990 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012046 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023088 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041033 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037008 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043455 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.010818 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.023462 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.020579 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028189 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011066 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021141 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015121 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.047825 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014086 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.027195 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.015844 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018674 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.010856 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012198 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.010818 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.023462 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020579 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028189 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011066 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021141 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015121 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015173 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015977 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011313 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020010 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029695 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024094 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023088 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044610 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041523 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050423 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011032 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011177 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022717 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.193022 Printed all double excitations greater than 0.010474 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408322 11.111012 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.598470865581859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9689 % Double Excitation Contribution : 7.0311 % ||T1||/||T2|| : 3.6363 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 | 40 | | 0.578302 | | 2 3 | 2 1 | 41 | | -0.329293 | | 3 2 | 1 1 | 25 | | 0.578302 | | 3 2 | 2 1 | 26 | | -0.329293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013281 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013281 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014951 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014816 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014816 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014951 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011000 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012002 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015140 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015912 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011280 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.024423 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045332 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.041704 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050581 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023020 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.037015 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.030079 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011066 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011265 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.022963 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014804 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024079 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.018923 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025822 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017859 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011972 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.020546 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.022964 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011637 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.047584 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014042 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027080 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015777 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018588 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010817 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012150 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023020 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037015 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030079 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014804 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024079 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018923 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025822 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017859 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011972 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.020546 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.022964 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.011637 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023112 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040980 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.036885 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043277 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019911 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029513 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023932 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014811 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011000 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012002 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023112 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040980 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.036885 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043277 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014529 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025841 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.021732 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.029241 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011379 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021639 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015446 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.047584 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014042 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027080 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015777 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018588 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010817 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012150 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014529 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025841 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021732 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.029241 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011379 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021639 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015446 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015140 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015912 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011280 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019911 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029513 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023932 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024423 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045332 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041704 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050581 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011066 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011265 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022963 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.010606 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.472202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4051473481 11.0246201506 2 0.4095070309 11.1432531553 3 0.4709563570 12.8153743775 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.601645720818539 @@ 4 2 -106.597286037983267 @@ 4 3 -106.535836711871340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6117 % Double Excitation Contribution (+/-): 0.6455 % / 1.7428 % ||T1||/||T2|| : 6.3930 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 | 40 | | 0.577316 | | 2 3 | 2 1 | 41 | | -0.352199 | | 3 2 | 1 1 | 25 | | 0.577316 | | 3 2 | 2 1 | 26 | | -0.352199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006625 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006625 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007365 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007472 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007472 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007365 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006583 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007555 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007937 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011593 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022364 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020784 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025248 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011493 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.018507 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015031 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011190 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012410 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010782 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006201 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009283 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009183 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013054 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007994 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009369 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006382 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010059 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010571 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011077 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011751 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022052 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024085 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006576 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007041 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012244 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013589 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006638 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007872 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007688 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009301 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011493 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018507 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015031 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012933 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010782 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009283 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013054 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009369 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006382 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.010059 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010571 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.011077 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011751 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010249 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012933 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019780 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.015216 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018210 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017844 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021444 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008753 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009906 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012302 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014690 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010053 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011919 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007181 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007953 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010249 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019780 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018210 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021444 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012613 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011197 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015198 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011542 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008328 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.022052 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.024085 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006576 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007041 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012244 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013589 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006638 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007872 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007688 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009301 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012613 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011197 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015198 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011542 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008328 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006583 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007555 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007937 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009906 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014690 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011919 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011593 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022364 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020784 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025248 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.011190 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012410 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007181 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007953 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.015216 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006201 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008753 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012302 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007994 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017844 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009183 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.006182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4990 % Double Excitation Contribution (+/-): 0.6794 % / 1.8217 % ||T1||/||T2|| : 6.2437 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 | 40 | | 0.592706 | | 2 3 | 2 1 | 41 | | -0.335909 | | 3 2 | 1 1 | 25 | | -0.592706 | | 3 2 | 2 1 | 26 | | 0.335909 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006829 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006829 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007597 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007597 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007597 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007597 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006785 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007778 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008157 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012661 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023502 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021609 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.026162 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011862 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019076 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015477 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010666 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011862 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010518 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008919 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009343 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012609 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008125 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008883 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010374 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010890 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011426 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012115 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022724 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024820 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006775 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007244 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012579 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013966 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006839 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008107 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007909 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009562 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011862 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.019076 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015477 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013804 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010518 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008919 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012609 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008883 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.010374 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.010890 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.011426 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.012115 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010635 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013804 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020459 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016057 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018814 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018782 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.022063 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009260 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010191 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012900 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015037 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010498 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012201 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006844 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007596 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010635 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020459 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018814 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.022063 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007366 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013160 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011183 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014971 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011182 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007997 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.022724 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.024820 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006775 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007244 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012579 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013966 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006839 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008107 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007909 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009562 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007366 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013160 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011183 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014971 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011182 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007997 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006785 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007778 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008157 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010191 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015037 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012201 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012661 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023502 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.021609 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.026162 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010666 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011862 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006844 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007596 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016057 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009260 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012900 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.008125 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018782 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009343 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.006326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0076 % Double Excitation Contribution (+/-): 0.9550 % / 2.0374 % ||T1||/||T2|| : 5.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.976945 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | -0.035795 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.038878 | | 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | -0.035795 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.046823 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.038878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034597 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= 0.470956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405137 11.024346 2 0.409497 11.142975 3 0.470944 12.815025 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.535849564337198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6117 % Double Excitation Contribution (+/-): 0.6455 % / 1.7428 % ||T1||/||T2|| : 6.3930 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 | 40 | | 0.577316 | | 2 3 | 2 1 | 41 | | -0.352199 | | 3 2 | 1 1 | 25 | | 0.577316 | | 3 2 | 2 1 | 26 | | -0.352199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006625 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006625 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007365 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007472 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007472 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007365 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006583 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007555 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007937 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011593 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022364 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020784 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025248 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011493 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.018507 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015031 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011190 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012410 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010782 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006201 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009283 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009183 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013054 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007994 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009369 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006382 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010059 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010571 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011077 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011751 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022052 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024085 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006576 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007041 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012244 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013589 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006638 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007872 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007688 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009301 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011493 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018507 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015031 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012933 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010782 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009283 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013054 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009369 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006382 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.010059 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010571 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.011077 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011751 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010249 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012933 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019780 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.015216 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018210 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017844 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021444 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008753 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009906 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012302 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014690 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010053 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011919 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007181 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007953 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010249 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019780 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018210 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021444 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012613 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011197 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015198 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011542 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008328 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.022052 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.024085 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006576 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007041 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012244 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013589 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006638 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007872 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007688 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009301 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012613 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011197 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015198 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011542 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008328 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006583 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007555 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007937 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009906 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014690 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011919 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011593 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022364 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020784 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025248 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.011190 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012410 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007181 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007953 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.015216 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006201 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008753 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012302 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007994 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017844 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009183 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.006182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4990 % Double Excitation Contribution (+/-): 0.6794 % / 1.8217 % ||T1||/||T2|| : 6.2437 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 | 40 | | 0.592706 | | 2 3 | 2 1 | 41 | | -0.335909 | | 3 2 | 1 1 | 25 | | -0.592706 | | 3 2 | 2 1 | 26 | | 0.335909 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006829 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006829 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007597 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007597 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007597 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007597 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006785 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007778 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008157 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012661 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023502 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021609 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.026162 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011862 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019076 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015477 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010666 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011862 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010518 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008919 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009343 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012609 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008125 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008883 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010374 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010890 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011426 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012115 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022724 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024820 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006775 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007244 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012579 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013966 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006839 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008107 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007909 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009562 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011862 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.019076 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015477 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013804 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010518 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008919 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012609 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008883 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.010374 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.010890 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.011426 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.012115 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010635 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013804 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020459 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016057 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018814 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018782 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.022063 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009260 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010191 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012900 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015037 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010498 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012201 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006844 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007596 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010635 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020459 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018814 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.022063 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007366 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013160 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011183 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014971 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011182 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007997 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.022724 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.024820 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006775 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007244 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012579 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013966 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006839 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008107 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007909 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009562 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007366 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013160 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011183 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014971 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011182 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007997 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006785 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007778 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008157 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010191 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015037 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012201 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012661 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023502 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.021609 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.026162 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010666 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011862 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006844 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007596 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016057 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009260 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012900 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.008125 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018782 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009343 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.006326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0076 % Double Excitation Contribution (+/-): 0.9550 % / 2.0374 % ||T1||/||T2|| : 5.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.976945 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | -0.035795 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.038878 | | 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | -0.035795 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.046823 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.038878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034597 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= 0.409497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405095 11.023191 2 0.409473 11.142322 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.597320261587328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6576 % Double Excitation Contribution (+/-): 0.6303 % / 1.7121 % ||T1||/||T2|| : 6.4569 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 | 40 | | 0.577513 | | 2 3 | 2 1 | 41 | | -0.352209 | | 3 2 | 1 1 | 25 | | 0.577513 | | 3 2 | 2 1 | 26 | | -0.352209 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006620 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006620 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007359 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007466 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007466 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007359 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006558 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007533 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007932 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011390 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022061 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020564 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025036 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011454 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.018460 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015023 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011007 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012236 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010628 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009179 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009090 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012946 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007963 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009339 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006379 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009721 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010267 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010748 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011452 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021641 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023693 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006521 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.006989 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012161 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013510 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006615 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007849 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007658 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009270 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011454 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018460 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015023 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012691 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010628 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009179 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012946 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009339 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006379 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009721 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010267 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.010748 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011452 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010024 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012691 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019450 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014988 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017974 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017623 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021218 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008706 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009863 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012253 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014642 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010046 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011911 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007140 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007913 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010024 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019450 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017974 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021218 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012462 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011093 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015091 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011513 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008322 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.021641 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.023693 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006521 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006989 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012161 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013510 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006615 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007849 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007658 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009270 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012462 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011093 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015091 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011513 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008322 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006558 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007533 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007932 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009863 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014642 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011911 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011390 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022061 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020564 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025036 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.011007 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012236 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007140 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007913 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014988 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008706 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012253 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007963 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017623 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009090 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.006122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5470 % Double Excitation Contribution (+/-): 0.6631 % / 1.7898 % ||T1||/||T2|| : 6.3061 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 | 40 | | 0.592935 | | 2 3 | 2 1 | 41 | | -0.335884 | | 3 2 | 1 1 | 25 | | -0.592935 | | 3 2 | 2 1 | 26 | | 0.335884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006823 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006823 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007590 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007590 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007590 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007590 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006759 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007755 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008153 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012472 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023200 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021383 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025947 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011822 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019029 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015470 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010487 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011688 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010375 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008819 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009252 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012505 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008092 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008852 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010024 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010572 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011086 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011804 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022297 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024410 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006717 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007190 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012493 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013882 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006816 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008083 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007879 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009531 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011822 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.019029 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015470 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013550 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010375 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008819 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012505 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008852 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.010024 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.010572 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.011086 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.011804 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010406 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013550 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020122 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015816 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018569 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018555 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021831 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009210 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010146 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012852 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014988 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010491 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012194 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006802 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007555 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010406 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020122 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018569 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021831 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007295 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013028 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011083 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014868 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011153 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007991 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.022297 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.024410 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006717 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007190 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012493 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013882 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006816 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008083 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007879 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009531 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007295 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013028 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011083 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014868 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011153 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007991 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006759 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007755 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008153 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010146 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014988 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012194 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012472 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023200 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.021383 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025947 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010487 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011688 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006802 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007555 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.015816 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009210 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012852 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.008092 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018555 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009252 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.006265 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405103 11.023400 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 -106.601690563608742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6608 % Double Excitation Contribution (+/-): 0.6293 % / 1.7099 % ||T1||/||T2|| : 6.4615 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 | 40 | | 0.577515 | | 2 3 | 2 1 | 41 | | -0.352224 | | 3 2 | 1 1 | 25 | | 0.577515 | | 3 2 | 2 1 | 26 | | -0.352224 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006619 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006619 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007358 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007466 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007466 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007358 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006554 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007529 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007929 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011374 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022040 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020547 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025020 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011450 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.018456 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015020 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010998 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012227 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010619 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009173 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009082 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012938 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007960 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009337 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006377 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009706 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010251 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010734 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011437 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021618 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023668 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006514 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.006979 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012154 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013503 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006613 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007847 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007655 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009267 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011450 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018456 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015020 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012676 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010619 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009173 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012938 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009337 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006377 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009706 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010251 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.010734 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011437 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010011 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012676 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019428 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014971 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017956 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017609 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021203 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008702 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009859 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012249 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014638 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010043 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011908 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007136 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007909 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010011 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019428 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017956 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021203 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012453 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011087 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015085 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011510 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008320 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.021618 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.023668 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006514 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006979 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012154 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013503 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006613 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007847 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007655 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009267 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012453 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011087 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015085 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011510 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008320 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006554 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007529 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007929 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009859 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014638 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011908 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011374 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022040 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020547 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025020 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010998 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012227 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007136 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007909 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014971 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008702 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012249 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007960 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017609 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009082 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.006118 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.6878935122 Total MP2 energy: -106.9969173991 Total CC2 energy: -107.0004011778 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2219334 | 6.03912 | 48708.760 | 92.85 | | ^1A1 | 2 | 0.3029603 | 8.24397 | 66492.093 | 92.84 | | ^1A1 | 3 | 0.3507212 | 9.54361 | 76974.410 | 92.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2205359 | 6.00109 | 48402.028 | 97.40 | | ^3A1 | 2 | 0.3001907 | 8.16860 | 65884.243 | 97.26 | | ^3A1 | 3 | 0.3499959 | 9.52387 | 76815.227 | 96.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2949298 | 8.02545 | 64729.607 | 92.82 | | ^1B1 | 2 | 0.3097741 | 8.42938 | 67987.558 | 93.32 | | ^1B1 | 3 | 0.3750558 | 10.20579 | 82315.225 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2938168 | 7.99516 | 64485.331 | 97.25 | | ^3B1 | 2 | 0.3078748 | 8.37770 | 67570.707 | 97.71 | | ^3B1 | 3 | 0.3737048 | 10.16902 | 82018.719 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2949298 | 8.02545 | 64729.607 | 92.82 | | ^1B2 | 2 | 0.3097741 | 8.42938 | 67987.558 | 93.32 | | ^1B2 | 3 | 0.3750558 | 10.20579 | 82315.225 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2938168 | 7.99516 | 64485.331 | 97.25 | | ^3B2 | 2 | 0.3078748 | 8.37770 | 67570.707 | 97.71 | | ^3B2 | 3 | 0.3737048 | 10.16902 | 82018.719 | 97.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3806242 | 10.35731 | 83537.351 | 93.32 | | ^1A2 | 2 | 0.3819115 | 10.39234 | 83819.874 | 93.48 | | ^1A2 | 3 | 0.4358977 | 11.86138 | 95668.494 | 92.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3785215 | 10.30009 | 83075.864 | 97.63 | | ^3A2 | 2 | 0.3816321 | 10.38474 | 83758.571 | 97.52 | | ^3A2 | 3 | 0.4363483 | 11.87364 | 95767.386 | 97.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7784677333 2 ^1A1 -106.6974409096 3 ^1A1 -106.6496799574 1 ^3A1 -106.7798653116 2 ^3A1 -106.7002104780 3 ^3A1 -106.6504052493 1 ^1B1 -106.7054713844 2 ^1B1 -106.6906270693 3 ^1B1 -106.6253454130 1 ^3B1 -106.7065843888 2 ^3B1 -106.6925263822 3 ^3B1 -106.6266963954 1 ^1B2 -106.7054713844 2 ^1B2 -106.6906270693 3 ^1B2 -106.6253454130 1 ^3B2 -106.7065843888 2 ^3B2 -106.6925263822 3 ^3B2 -106.6266963954 1 ^1A2 -106.6197769956 2 ^1A2 -106.6184897268 3 ^1A2 -106.5645034432 1 ^3A2 -106.6218796865 2 ^3A2 -106.6187690424 3 ^3A2 -106.5640528568 Total SCF energy: -106.6878935122 Total RSTAR energy: -107.0004011778 Total CCSD energy: -106.9986697250 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2571923 | 6.99856 | 56447.186 | 95.51 | | ^1A1 | 2 | 0.3412067 | 9.28471 | 74886.205 | 95.62 | | ^1A1 | 3 | 0.3940038 | 10.72139 | 86473.845 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2524201 | 6.86870 | 55399.805 | 98.46 | | ^3A1 | 2 | 0.3358967 | 9.14021 | 73720.806 | 98.48 | | ^3A1 | 3 | 0.3921200 | 10.67013 | 86060.395 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3305649 | 8.99513 | 72550.602 | 95.64 | | ^1B1 | 2 | 0.3359947 | 9.14288 | 73742.309 | 95.48 | | ^1B1 | 3 | 0.4133076 | 11.24667 | 90710.524 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3284351 | 8.93717 | 72083.178 | 98.50 | | ^3B1 | 2 | 0.3313389 | 9.01619 | 72720.489 | 98.58 | | ^3B1 | 3 | 0.4115330 | 11.19838 | 90321.058 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3305649 | 8.99513 | 72550.602 | 95.64 | | ^1B2 | 2 | 0.3359947 | 9.14288 | 73742.309 | 95.48 | | ^1B2 | 3 | 0.4133076 | 11.24667 | 90710.524 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3284351 | 8.93717 | 72083.178 | 98.50 | | ^3B2 | 2 | 0.3313389 | 9.01619 | 72720.489 | 98.58 | | ^3B2 | 3 | 0.4115330 | 11.19838 | 90321.058 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4076367 | 11.09236 | 89465.921 | 95.62 | | ^1A2 | 2 | 0.4091276 | 11.13293 | 89793.137 | 95.81 | | ^1A2 | 3 | 0.4719437 | 12.84224 | 103579.670 | 95.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4037981 | 10.98790 | 88623.428 | 98.64 | | ^3A2 | 2 | 0.4086134 | 11.11894 | 89680.280 | 98.57 | | ^3A2 | 3 | 0.4722017 | 12.84926 | 103636.295 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7414774197 2 ^1A1 -106.6574630649 3 ^1A1 -106.6046658944 1 ^3A1 -106.7462496364 2 ^3A1 -106.6627730142 3 ^3A1 -106.6065497117 1 ^1B1 -106.6681048561 2 ^1B1 -106.6626750390 3 ^1B1 -106.5853621647 1 ^3B1 -106.6702345987 2 ^3B1 -106.6673307925 3 ^3B1 -106.5871367007 1 ^1B2 -106.6681048561 2 ^1B2 -106.6626750390 3 ^1B2 -106.5853621647 1 ^3B2 -106.6702345990 2 ^3B2 -106.6673307925 3 ^3B2 -106.5871367005 1 ^1A2 -106.5910329924 2 ^1A2 -106.5895420858 3 ^1A2 -106.5267260180 1 ^3A2 -106.5948716712 2 ^3A2 -106.5900562984 3 ^3A2 -106.5264680168 Total SCF energy: -106.6878935122 Total RSTAR energy: -106.9986697250 Total CC3 energy: -107.0067930689 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2551987 | 6.94431 | 56009.642 | 92.14 | | ^1A1 | 2 | 0.3399599 | 9.25078 | 74612.582 | 92.35 | | ^1A1 | 3 | 0.3922866 | 10.67466 | 86096.953 | 92.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2517911 | 6.85158 | 55261.750 | 97.22 | | ^3A1 | 2 | 0.3357018 | 9.13491 | 73678.033 | 97.20 | | ^3A1 | 3 | 0.3909429 | 10.63810 | 85802.043 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3298682 | 8.97617 | 72397.693 | 92.49 | | ^1B1 | 2 | 0.3357798 | 9.13703 | 73695.144 | 92.66 | | ^1B1 | 3 | 0.4120965 | 11.21372 | 90444.732 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3280632 | 8.92705 | 72001.553 | 97.28 | | ^3B1 | 2 | 0.3323508 | 9.04373 | 72942.576 | 97.57 | | ^3B1 | 3 | 0.4105107 | 11.17056 | 90096.674 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3298682 | 8.97617 | 72397.693 | 92.49 | | ^1B2 | 2 | 0.3357798 | 9.13703 | 73695.144 | 92.66 | | ^1B2 | 3 | 0.4120965 | 11.21372 | 90444.732 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3280632 | 8.92705 | 72001.553 | 97.28 | | ^3B2 | 2 | 0.3323508 | 9.04373 | 72942.576 | 97.57 | | ^3B2 | 3 | 0.4105107 | 11.17056 | 90096.674 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4083222 | 11.11101 | 89616.364 | 92.97 | | ^1A2 | 2 | 0.4098704 | 11.15314 | 89956.149 | 93.14 | | ^1A2 | 3 | 0.4705947 | 12.80553 | 103283.590 | 92.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4051025 | 11.02340 | 88909.722 | 97.66 | | ^3A2 | 2 | 0.4094728 | 11.14232 | 89868.893 | 97.55 | | ^3A2 | 3 | 0.4709435 | 12.81502 | 103360.151 | 97.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7515943582 2 ^1A1 -106.6668331263 3 ^1A1 -106.6145064809 1 ^3A1 -106.7550020061 2 ^3A1 -106.6710912474 3 ^3A1 -106.6158501924 1 ^1B1 -106.6769249062 2 ^1B1 -106.6710132846 3 ^1B1 -106.5946965440 1 ^3B1 -106.6787298494 2 ^3B1 -106.6744422353 3 ^3B1 -106.5962824151 1 ^1B2 -106.6769249062 2 ^1B2 -106.6710132846 3 ^1B2 -106.5946965440 1 ^3B2 -106.6787298494 2 ^3B2 -106.6744422353 3 ^3B2 -106.5962824151 1 ^1A2 -106.5984708656 2 ^1A2 -106.5969226919 3 ^1A2 -106.5361984004 1 ^3A2 -106.6016905636 2 ^3A2 -106.5973202616 3 ^3A2 -106.5358495643 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15769.392 1585.223 Date and time (Linux) : Wed Oct 9 17:14:20 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 22 minutes 51 seconds Total wall time used in DALTON: 26 minutes 26 seconds Date and time (Linux) : Wed Oct 9 17:14:20 2019 Host name : nazare063.cluster