************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:11:05 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.48545441 Isotope 1 3 : 0.00000000 0.00000000 -1.31454559 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 -1.3145455933 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.648794 0.000000 1.000000 0.000000 IC 4.648794 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 108711.85 MHz ( 3.626237 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.42545288 1.08139329 3.60713973 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 0.97 seconds Total CPU time used in HERMIT: 1.01 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 -26.383914 -2.750428 -1.457488 -0.612589 -0.179786 -0.104995 Huckel EWMO eigenvalues for symmetry : 2 -0.743120 -0.116880 Huckel EWMO eigenvalues for symmetry : 3 -0.743120 -0.116880 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:11:06 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.341169832 2.30D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.954552 @ MULPOP Li 0.77; F -0.77; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.546238217 6.95D-01 -2.05D-01 4 1 1 0 Virial theorem: -V/T = 1.987031 @ MULPOP Li 0.27; F -0.27; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.572591091 2.66D-01 -2.64D-02 4 1 1 0 Virial theorem: -V/T = 1.976480 @ MULPOP Li 0.28; F -0.28; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.578574372 7.08D-02 -5.98D-03 4 1 1 0 Virial theorem: -V/T = 1.980608 @ MULPOP Li 0.23; F -0.23; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.579614018 2.09D-02 -1.04D-03 4 1 1 0 Virial theorem: -V/T = 1.980298 @ MULPOP Li 0.23; F -0.23; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.579740675 4.55D-03 -1.27D-04 4 1 1 0 Virial theorem: -V/T = 1.980357 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 7 -106.579745835 8.13D-04 -5.16D-06 4 1 1 0 Virial theorem: -V/T = 1.980376 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 8 -106.579745943 1.57D-04 -1.08D-07 4 1 1 0 Virial theorem: -V/T = 1.980375 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 9 -106.579745948 2.58D-05 -4.46D-09 4 1 1 0 Virial theorem: -V/T = 1.980375 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 10 -106.579745948 3.80D-06 -1.05D-10 4 1 1 0 Virial theorem: -V/T = 1.980375 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 11 -106.579745948 6.38D-07 -1.92D-12 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.579745947664 6.38D-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 -26.13758763 -2.48828075 -1.38725183 -0.49836466 0.01583673 0.05829825 0.12253107 0.19634780 0.24133688 0.29452359 0.40051718 0.58401423 0.74933469 0.75959399 0.76911557 0.99610502 1.13746998 1.38912687 1.63344642 2.43483972 2.58958143 3.24377785 3.95862544 5.26316500 2 B1 -0.58589038 0.04296047 0.15992273 0.26827194 0.45267248 0.74924658 0.78283234 0.87804645 1.10864983 1.53793834 2.91139802 4.51662601 7.42133624 7.46738125 9.23198582 9.57365013 3 B2 -0.58589038 0.04296047 0.15992273 0.26827194 0.45267248 0.74924658 0.78283234 0.87804645 1.10864983 1.53793834 2.91139802 4.51662601 7.42133624 7.46738125 9.23198582 9.57365013 4 A2 0.24133688 0.75959399 0.76911557 2.58958143 7.42238745 9.12838837 E(LUMO) : 0.01583673 au (symmetry 1) - E(HOMO) : -0.49836466 au (symmetry 1) ------------------------------------------ gap : 0.51420139 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.567 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.579745947664 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -121.579745947664 @ Final gradient norm: 0.000000637916 Date and time (Linux) : Wed Oct 9 17:11:06 2019 Host name : nazare062.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0001 0.9688 0.1859 -0.0212 0.0371 -0.0240 0.0658 2 Li :s 0.0011 0.2585 -0.9260 1.4760 -0.1972 0.0546 1.0188 3 Li :s 0.0046 -0.1010 0.2772 -0.5384 0.4391 -0.1528 0.3405 4 Li :s -0.0001 -0.1298 0.4655 -0.7403 -1.3346 1.0199 -2.8089 5 Li :pz 0.0057 0.0776 -0.6498 1.8257 -0.0632 0.5892 -1.0641 6 Li :pz -0.0033 -0.0455 0.3384 -1.0142 0.0415 -1.0219 -0.4049 7 Li :pz -0.0021 -0.0283 0.2493 -0.6936 0.5550 1.0039 0.9724 8 Li :dxx -0.0004 -0.0067 0.0311 -0.0501 -0.0110 -0.0187 0.0174 9 Li :dyy -0.0004 -0.0067 0.0311 -0.0501 -0.0110 -0.0187 0.0174 10 Li :dzz -0.0001 0.0077 -0.0112 0.0657 -0.0176 0.0288 -0.0257 11 Li :dxx -0.0007 -0.0062 0.0282 -0.0364 0.1027 -0.0726 0.3696 12 Li :dyy -0.0007 -0.0062 0.0282 -0.0364 0.1027 -0.0726 0.3696 13 Li :dzz -0.0005 -0.0074 0.0320 -0.0842 0.0966 -0.1738 0.4986 14 Li :fxxz 0.0001 -0.0006 0.0100 -0.0263 0.0054 0.0229 0.0335 15 Li :fyyz 0.0001 -0.0006 0.0100 -0.0263 0.0054 0.0229 0.0335 16 Li :fzzz 0.0001 0.0028 0.0015 -0.0066 0.0090 0.0231 0.0496 17 F :s 0.9942 -0.0035 0.0004 0.0159 -0.0015 0.0050 -0.0093 18 F :s -0.0185 0.2338 -0.9575 0.0993 0.0200 -0.0314 -0.0352 19 F :s 0.0077 -0.0021 -0.0113 0.0297 -0.0062 0.0058 -0.0096 20 F :s -0.0035 -0.0899 0.1745 -0.5441 0.1100 -0.2148 0.3542 21 F :pz -0.0005 -0.1459 -0.0240 -0.9897 0.0442 -0.0557 -0.0193 22 F :pz 0.0001 0.0201 0.0295 -0.0039 -0.0015 -0.0092 -0.0178 23 F :pz 0.0009 0.0308 -0.0020 0.0041 -0.0338 0.0576 -0.2269 27 F :dxx 0.0031 -0.0019 -0.0129 0.0236 -0.0075 0.0082 -0.0118 28 F :dyy 0.0031 -0.0019 -0.0129 0.0236 -0.0075 0.0082 -0.0118 29 F :dzz 0.0030 0.0103 -0.0211 0.0381 -0.0002 -0.0004 0.0003 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0857 0.0000 0.0305 -0.1660 0.2134 0.0141 0.0000 2 Li :s -0.7169 0.0000 0.4047 0.2636 0.8829 0.2775 0.0000 3 Li :s -0.5317 -0.0000 -1.0823 1.2675 -0.6491 -1.9487 0.0000 4 Li :s 1.4570 -0.0000 -0.9687 1.7998 -1.2389 -0.3553 -0.0000 5 Li :pz 0.7305 0.0000 -2.1614 0.2763 -1.4137 -0.2934 0.0000 6 Li :pz -1.9285 -0.0000 2.5507 0.8572 2.2733 0.4542 -0.0000 7 Li :pz 0.4632 -0.0000 0.2807 -0.4406 0.0798 0.0171 -0.0000 8 Li :dxx 0.1073 0.1325 0.2185 0.0229 -0.4124 0.2943 -0.7074 9 Li :dyy 0.1073 -0.1325 0.2185 0.0229 -0.4124 0.2943 0.7074 10 Li :dzz 0.0264 -0.0000 -0.1176 0.1664 0.0476 0.2300 -0.0000 11 Li :dxx -0.4047 -0.5885 0.0179 -0.7973 0.4937 0.1133 0.4392 12 Li :dyy -0.4047 0.5885 0.0179 -0.7973 0.4937 0.1133 -0.4392 13 Li :dzz 0.2089 0.0000 0.9809 -0.9030 -0.0049 0.4887 -0.0000 14 Li :fxxz 0.0927 0.0177 -0.0272 -0.1219 -0.2977 -0.4588 0.1109 15 Li :fyyz 0.0927 -0.0177 -0.0272 -0.1219 -0.2977 -0.4588 -0.1109 16 Li :fzzz 0.0992 0.0000 -0.0547 -0.1726 -0.3077 0.3472 -0.0000 17 F :s 0.0098 0.0000 -0.0286 0.0210 -0.0016 -0.0135 -0.0000 18 F :s 0.1391 0.0000 -0.2208 0.0984 0.2418 0.0106 -0.0000 19 F :s 0.0688 -0.0000 0.0719 0.0267 -0.1776 -0.0887 0.0000 20 F :s -0.3773 -0.0000 0.1559 -0.7850 1.3632 0.1963 -0.0000 21 F :pz 0.0263 -0.0000 -0.2204 -0.0294 -0.1222 -0.0739 0.0000 22 F :pz -0.0570 0.0000 0.0388 0.0117 0.0958 0.0526 0.0000 23 F :pz -0.0293 -0.0000 -0.4276 0.4893 0.1751 -1.0150 0.0000 24 F :dxx 0.0051 0.0004 0.0098 0.0002 -0.0171 -0.0067 -0.0034 25 F :dyy 0.0051 -0.0004 0.0098 0.0002 -0.0171 -0.0067 0.0034 26 F :dzz 0.0068 0.0000 0.0054 0.0024 -0.0132 -0.0067 -0.0000 27 F :dxx 0.0511 -0.0098 0.0414 0.0353 -0.1452 -0.0835 -0.0071 28 F :dyy 0.0511 0.0098 0.0414 0.0353 -0.1452 -0.0835 0.0071 29 F :dzz 0.0556 -0.0000 0.0799 -0.0046 -0.1215 -0.0451 0.0000 32 F :fzzz 0.0040 -0.0000 -0.0059 0.0003 -0.0107 -0.0026 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.6707 -0.2150 -0.2327 -1.1003 3.0792 1.0484 0.0000 2 Li :px 0.3040 0.6061 2.0336 1.5767 -3.4234 -0.7810 -0.0000 3 Li :px 0.2657 -1.1913 -0.9412 0.0257 -0.5835 -0.3390 -0.0000 4 Li :dxz -0.0516 -0.0259 0.0522 -0.4113 -0.3885 -0.1680 0.0000 5 Li :dxz -0.0062 0.0813 -0.3878 1.1505 0.4099 0.3835 -0.0000 6 Li :fxxx 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 -0.2041 7 Li :fxyy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 0.6124 8 Li :fxzz -0.0021 -0.0255 -0.0731 -0.1292 0.1485 0.7773 0.0000 9 F :px -0.8833 0.0591 -0.1318 -0.1884 -0.3046 0.0010 -0.0000 10 F :px -0.0496 0.0004 -0.0446 0.0932 0.1071 -0.0192 0.0000 11 F :px 0.0240 0.0280 -0.0164 0.1052 -0.0626 -0.6984 -0.0000 13 F :dxz 0.0293 -0.0018 0.0097 -0.0038 -0.0282 0.0192 -0.0000 Orbital 8 9 10 11 1 Li :px -0.5098 9.0524 -10.1866 -9.9831 2 Li :px 1.6197 -4.1199 5.9529 5.2119 3 Li :px -0.1851 -3.6527 3.7555 3.8398 4 Li :dxz -1.9335 1.7242 -2.5943 -1.7547 5 Li :dxz 0.6035 -0.4527 -0.0459 0.2516 6 Li :fxxx -0.2373 -0.3775 0.0264 0.1843 7 Li :fxyy -0.2373 -0.3775 0.0264 0.1843 8 Li :fxzz -0.7925 0.2812 -1.0366 -0.3072 9 F :px 0.2338 -0.3755 -0.0663 -0.4022 10 F :px -0.0136 -0.3951 -1.6332 0.1865 11 F :px 1.4701 -1.3500 5.2825 2.8391 12 F :dxz -0.0009 -0.0195 0.0168 0.0027 13 F :dxz -0.0576 0.0148 0.1094 -1.2094 14 F :fxxx -0.0019 0.0284 0.1008 -0.0249 15 F :fxyy -0.0019 0.0284 0.1008 -0.0249 16 F :fxzz 0.0015 0.0257 0.1021 -0.0162 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.6707 -0.2150 -0.2327 -1.1003 3.0792 1.0484 0.0000 2 Li :py 0.3040 0.6061 2.0336 1.5767 -3.4234 -0.7810 -0.0000 3 Li :py 0.2657 -1.1913 -0.9412 0.0257 -0.5835 -0.3390 -0.0000 4 Li :dyz -0.0516 -0.0259 0.0522 -0.4113 -0.3885 -0.1680 0.0000 5 Li :dyz -0.0062 0.0813 -0.3878 1.1505 0.4099 0.3835 -0.0000 6 Li :fxxy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 0.6124 7 Li :fyyy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 -0.2041 8 Li :fyzz -0.0021 -0.0255 -0.0731 -0.1292 0.1485 0.7773 0.0000 9 F :py -0.8833 0.0591 -0.1318 -0.1884 -0.3046 0.0010 0.0000 10 F :py -0.0496 0.0004 -0.0446 0.0932 0.1071 -0.0192 0.0000 11 F :py 0.0240 0.0280 -0.0164 0.1052 -0.0626 -0.6984 -0.0000 13 F :dyz 0.0293 -0.0018 0.0097 -0.0038 -0.0282 0.0192 -0.0000 Orbital 8 9 10 11 1 Li :py -0.5098 9.0524 -10.1866 -9.9831 2 Li :py 1.6197 -4.1199 5.9529 5.2119 3 Li :py -0.1851 -3.6527 3.7555 3.8398 4 Li :dyz -1.9335 1.7242 -2.5943 -1.7547 5 Li :dyz 0.6035 -0.4527 -0.0459 0.2516 6 Li :fxxy -0.2373 -0.3775 0.0264 0.1843 7 Li :fyyy -0.2373 -0.3775 0.0264 0.1843 8 Li :fyzz -0.7925 0.2812 -1.0366 -0.3072 9 F :py 0.2338 -0.3755 -0.0663 -0.4022 10 F :py -0.0136 -0.3951 -1.6332 0.1865 11 F :py 1.4701 -1.3500 5.2825 2.8391 12 F :dyz -0.0009 -0.0195 0.0168 0.0027 13 F :dyz -0.0576 0.0148 0.1094 -1.2094 14 F :fxxy -0.0019 0.0284 0.1008 -0.0249 15 F :fyyy -0.0019 0.0284 0.1008 -0.0249 16 F :fyzz 0.0015 0.0257 0.1021 -0.0162 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2650 -1.4147 -0.3147 -0.4101 -0.0682 0.1549 2 Li :dxy 1.1770 0.8783 0.1631 0.1692 0.0436 -0.0622 3 Li :fxyz -0.0353 0.2217 -0.9808 -0.3151 -0.0018 0.1222 4 F :dxy -0.0008 -0.0068 -0.0178 -0.0061 0.0293 1.1749 5 F :dxy 0.0196 -0.0143 0.0208 1.0946 -0.0104 -0.6626 6 F :fxyz -0.0013 0.0015 -0.0005 -0.0086 -1.0007 0.0310 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:11:06 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1376 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4883 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -106.8446773599327599 Iter. 1: Coupled cluster CC2 energy : -106.8445529809971077 Iter. 2: Coupled cluster CC2 energy : -106.8472042525228716 Iter. 3: Coupled cluster CC2 energy : -106.8480131547004532 Iter. 4: Coupled cluster CC2 energy : -106.8479312174239908 Iter. 5: Coupled cluster CC2 energy : -106.8479314354226659 Iter. 6: Coupled cluster CC2 energy : -106.8479856192475097 Iter. 7: Coupled cluster CC2 energy : -106.8479878062047419 Iter. 8: Coupled cluster CC2 energy : -106.8479849437230342 Iter. 9: Coupled cluster CC2 energy : -106.8479851044490374 Iter. 10: Coupled cluster CC2 energy : -106.8479851060811541 CC2 energy converged to within 0.10D-07 is -106.847985106081 Final 2-norm of the CC vector function: 1.35362351D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5797459477 Total MP2 energy: -106.8446773599 Total CC2 energy: -106.8479851061 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2135927407 5.8121541324 2 0.2935624115 7.9882395702 3 0.3414176379 9.2904465214 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.634392365354458 @@ 1 2 -106.554422694534679 @@ 1 3 -106.506567468164448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9076 % Double Excitation Contribution : 7.0924 % ||T1||/||T2|| : 3.6193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.813746 | | 1 1 | 2 2 | 30 | | -0.274941 | | 1 1 | 3 2 | 31 | | -0.370486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.074681 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.054087 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061183 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.054087 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192777 Printed all double excitations greater than 0.053263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9283 % Double Excitation Contribution : 7.0717 % ||T1||/||T2|| : 3.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.209233 | | 1 1 | 2 2 | 30 | | 0.853399 | | 1 1 | 3 2 | 31 | | -0.277999 | | 1 1 | 4 2 | 32 | | -0.214825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.093947 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.054373 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.054395 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058476 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.054395 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.192799 Printed all double excitations greater than 0.053185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5771 % Double Excitation Contribution : 7.4229 % ||T1||/||T2|| : 3.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.461001 | | 1 1 | 3 2 | 31 | | 0.798155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.076487 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.060205 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.060205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054490 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2116332039 5.7588324230 2 0.2907248552 7.9110257353 3 0.3405788034 9.2676206724 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.636351902178816 @@ 1 2 -106.557260250841594 @@ 1 3 -106.507406302705945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5815 % Double Excitation Contribution (+/-): 0.8260 % / 1.5925 % ||T1||/||T2|| : 6.3520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.822213 | | 1 1 | 2 2 | 30 | | -0.301714 | | 1 1 | 3 2 | 31 | | -0.377202 | | 1 1 | 4 2 | 32 | | 0.210676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.036577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3534 % Double Excitation Contribution (+/-): 0.8921 % / 1.7545 % ||T1||/||T2|| : 6.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.241021 | | 1 1 | 2 2 | 30 | | 0.852681 | | 1 1 | 3 2 | 31 | | -0.291334 | | 1 1 | 4 2 | 32 | | -0.223934 | | 1 1 | 6 2 | 34 | | 0.213875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.039937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0913 % Double Excitation Contribution (+/-): 0.9781 % / 1.9306 % ||T1||/||T2|| : 5.7775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.476414 | | 1 1 | 3 2 | 31 | | 0.812272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.038064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034110 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2864742332 7.7953604247 2 0.3276619687 8.9161357226 3 0.3677962088 10.0082439474 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.561510872924387 @@ 2 2 -106.520323137332525 @@ 2 3 -106.480188897325192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8716 % Double Excitation Contribution : 7.1284 % ||T1||/||T2|| : 3.6095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.866413 | | 2 1 | 2 2 | 17 | | -0.393405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060228 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063819 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058339 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063046 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.086017 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.056929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192740 Printed all double excitations greater than 0.053398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4014 % Double Excitation Contribution : 6.5986 % ||T1||/||T2|| : 3.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.815183 | | 1 2 | 2 1 | 32 | | -0.296134 | | 1 2 | 3 1 | 33 | | -0.352759 | | 1 2 | 4 1 | 34 | | 0.205044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.064621 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.070232 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.053224 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.062604 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.059391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193289 Printed all double excitations greater than 0.051375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8555 % Double Excitation Contribution : 7.1445 % ||T1||/||T2|| : 3.6051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.393401 | | 2 1 | 2 2 | 17 | | 0.849662 | | 2 1 | 4 2 | 19 | | 0.218071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077235 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.054418 | | 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.061340 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.064067 | | 1 1 2 1 | 11 23 1 1 | 41 23 | 1449 | 0.055099 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.061543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192723 Printed all double excitations greater than 0.053458 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2854080151 7.7663471544 2 0.3253122696 8.8521971569 3 0.3664161000 9.9706892778 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.562577091021097 @@ 2 2 -106.522672836459037 @@ 2 3 -106.481569006079994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3335 % Double Excitation Contribution (+/-): 0.8592 % / 1.8074 % ||T1||/||T2|| : 6.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.879245 | | 2 1 | 2 2 | 17 | | -0.413893 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.043666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7668 % Double Excitation Contribution (+/-): 0.6858 % / 1.5474 % ||T1||/||T2|| : 6.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.820009 | | 1 2 | 2 1 | 32 | | -0.319614 | | 1 2 | 3 1 | 33 | | -0.356993 | | 1 2 | 4 1 | 34 | | 0.231734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.032758 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | -0.031173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.029888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2957 % Double Excitation Contribution (+/-): 0.8859 % / 1.8184 % ||T1||/||T2|| : 5.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.417064 | | 2 1 | 2 2 | 17 | | 0.860021 | | 2 1 | 4 2 | 19 | | 0.233496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.039239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032890 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2864742332 7.7953604247 2 0.3276619687 8.9161357226 3 0.3677962088 10.0082439474 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.561510872924387 @@ 3 2 -106.520323137332511 @@ 3 3 -106.480188897325192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8716 % Double Excitation Contribution : 7.1284 % ||T1||/||T2|| : 3.6095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.866413 | | 3 1 | 2 2 | 17 | | -0.393405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058339 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063046 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060228 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063819 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.086017 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.056929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.192740 Printed all double excitations greater than 0.053398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4014 % Double Excitation Contribution : 6.5986 % ||T1||/||T2|| : 3.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.815183 | | 1 3 | 2 1 | 38 | | -0.296134 | | 1 3 | 3 1 | 39 | | -0.352759 | | 1 3 | 4 1 | 40 | | 0.205044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.053224 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.059391 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.064621 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.070232 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.062604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193289 Printed all double excitations greater than 0.051375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8555 % Double Excitation Contribution : 7.1445 % ||T1||/||T2|| : 3.6051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.393401 | | 3 1 | 2 2 | 17 | | 0.849662 | | 3 1 | 4 2 | 19 | | 0.218071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077235 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.054418 | | 3 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.055099 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.061543 | | 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.061340 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.064067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192723 Printed all double excitations greater than 0.053458 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2854080151 7.7663471544 2 0.3253122696 8.8521971569 3 0.3664161000 9.9706892778 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.562577091021097 @@ 3 2 -106.522672836459037 @@ 3 3 -106.481569006080008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3335 % Double Excitation Contribution (+/-): 0.8592 % / 1.8074 % ||T1||/||T2|| : 6.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.879245 | | 3 1 | 2 2 | 17 | | -0.413893 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.043666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7668 % Double Excitation Contribution (+/-): 0.6858 % / 1.5474 % ||T1||/||T2|| : 6.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.820009 | | 1 3 | 2 1 | 38 | | -0.319614 | | 1 3 | 3 1 | 39 | | -0.356993 | | 1 3 | 4 1 | 40 | | 0.231734 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.032758 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | -0.031173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.029888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2957 % Double Excitation Contribution (+/-): 0.8859 % / 1.8184 % ||T1||/||T2|| : 5.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.417064 | | 3 1 | 2 2 | 17 | | 0.860021 | | 3 1 | 4 2 | 19 | | 0.233496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.039239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032890 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3982440194 10.8367710208 2 0.3995461928 10.8722049618 3 0.4267960017 11.6137099827 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.449741086696676 @@ 4 2 -106.448438913283411 @@ 4 3 -106.421189104339064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3311 % Double Excitation Contribution : 6.6689 % ||T1||/||T2|| : 3.7410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.612970 | | 2 3 | 2 1 | 29 | | -0.280452 | | 3 2 | 1 1 | 13 | | 0.612970 | | 3 2 | 2 1 | 14 | | -0.280452 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.051725 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193216 Printed all double excitations greater than 0.051648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4767 % Double Excitation Contribution : 6.5233 % ||T1||/||T2|| : 3.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.615422 | | 2 3 | 2 1 | 29 | | -0.276885 | | 3 2 | 1 1 | 13 | | -0.615422 | | 3 2 | 2 1 | 14 | | 0.276885 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.052000 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.052000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.193367 Printed all double excitations greater than 0.051081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0610 % Double Excitation Contribution : 6.9390 % ||T1||/||T2|| : 3.6621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.959637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.087915 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.061596 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062484 | | 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.053800 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.069485 | | 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.053630 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062484 | | 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.053800 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.069485 | | 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.053630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.192936 Printed all double excitations greater than 0.052684 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3962024565 10.7812172676 2 0.3993033423 10.8655966635 3 0.4272823574 11.6269443943 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.451782649624391 @@ 4 2 -106.448681763784890 @@ 4 3 -106.420702748646278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5977 % Double Excitation Contribution (+/-): 0.7730 % / 1.6293 % ||T1||/||T2|| : 6.3739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.616361 | | 2 3 | 2 1 | 29 | | -0.301029 | | 3 2 | 1 1 | 13 | | 0.616361 | | 3 2 | 2 1 | 14 | | -0.301029 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006706 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006842 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006842 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006706 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.012741 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.014286 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012146 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013393 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011866 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018718 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014196 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010000 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.007493 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011186 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008747 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008127 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.009091 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.024060 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025892 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007542 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007990 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.015202 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.015937 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007486 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007792 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009682 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010846 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006303 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006393 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.008029 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.008510 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014740 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019973 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015630 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.017674 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.019567 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021582 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010451 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010940 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.015379 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.016298 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011965 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012585 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008982 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009608 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006770 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007063 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.008164 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.006495 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008356 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010159 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007755 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007666 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007934 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008160 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008657 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006828 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006984 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007934 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008160 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008657 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.006828 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006984 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011323 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022595 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019976 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024657 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009006 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.012741 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.014286 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012146 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013393 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008127 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009091 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.024060 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025892 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007542 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007990 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.015202 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015937 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007486 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007792 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009682 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010846 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022595 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019976 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024657 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011866 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.018718 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014196 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008982 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009608 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006770 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007063 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009006 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.007493 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011186 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008747 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006303 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006393 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.008029 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008510 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010000 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019973 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017674 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021582 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010940 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.016298 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012585 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011323 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014740 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008164 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.006495 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010159 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007666 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015630 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.019567 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008356 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010451 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.015379 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007755 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.006200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4903 % Double Excitation Contribution (+/-): 0.8039 % / 1.7058 % ||T1||/||T2|| : 6.2326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.627685 | | 2 3 | 2 1 | 29 | | -0.284142 | | 3 2 | 1 1 | 13 | | -0.627685 | | 3 2 | 2 1 | 14 | | 0.284142 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006847 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006847 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006847 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006847 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.013045 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.014620 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.012444 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.013716 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012139 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019130 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014508 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010460 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.007426 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010897 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008347 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.008312 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.009294 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.024635 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.026514 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007724 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008170 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.015525 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.016281 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007659 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007972 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009897 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011082 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006440 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006527 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.008193 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.008688 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015531 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020648 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016329 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018167 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.020319 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.022055 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010876 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011161 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.015821 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.016561 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012275 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012816 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008492 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009092 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006421 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006707 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008222 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008439 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009812 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007634 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007105 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.008101 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008334 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008842 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006969 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.007131 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.008101 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008334 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008842 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.006969 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.007131 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013167 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023773 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020622 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025328 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009780 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013045 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.014620 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012444 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013716 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008312 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009294 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.024635 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.026514 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007724 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008170 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.015525 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.016281 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007659 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007972 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009897 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011082 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023773 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020622 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025328 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012139 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019130 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014508 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008492 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009092 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006421 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006707 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009780 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.007426 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.010897 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008347 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006440 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006527 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.008193 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008688 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010460 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020648 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018167 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.022055 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011161 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.016561 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012816 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013167 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015531 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008222 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009812 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007105 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016329 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.020319 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008439 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010876 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.015821 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007634 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.006337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3200 % Double Excitation Contribution (+/-): 0.8879 % / 1.7922 % ||T1||/||T2|| : 6.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.981267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.044864 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.035541 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.035541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -106.8479851060811541 Iter. 1: Coupled cluster CCSD energy : -106.8403130047904455 Iter. 2: Coupled cluster CCSD energy : -106.8427264187484269 Iter. 3: Coupled cluster CCSD energy : -106.8439055471479406 Iter. 4: Coupled cluster CCSD energy : -106.8437883016116103 Iter. 5: Coupled cluster CCSD energy : -106.8437364069586835 Iter. 6: Coupled cluster CCSD energy : -106.8437323836157162 Iter. 7: Coupled cluster CCSD energy : -106.8437255233728678 Iter. 8: Coupled cluster CCSD energy : -106.8437251968866946 Iter. 9: Coupled cluster CCSD energy : -106.8437268898458399 Iter. 10: Coupled cluster CCSD energy : -106.8437269723705043 Iter. 11: Coupled cluster CCSD energy : -106.8437271490117411 Iter. 12: Coupled cluster CCSD energy : -106.8437272230816433 Iter. 13: Coupled cluster CCSD energy : -106.8437272128566917 Iter. 14: Coupled cluster CCSD energy : -106.8437271880228252 Iter. 15: Coupled cluster CCSD energy : -106.8437271864267188 CCSD energy converged to within 0.10D-07 is -106.843727186427 Final 2-norm of the CC vector function: 1.14870796D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5797459477 Total RSTAR energy: -106.8479851061 Total CCSD energy: -106.8437271864 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2459249022 6.6919569992 2 0.3290258135 8.9532478260 3 0.3814144101 10.3788140554 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.597802284275588 @@ 1 2 -106.514701372930261 @@ 1 3 -106.462312776363788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5297 % Double Excitation Contribution : 4.4703 % ||T1||/||T2|| : 4.6227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.797236 | | 1 1 | 2 2 | 30 | | -0.304762 | | 1 1 | 3 2 | 31 | | -0.384758 | | 1 1 | 4 2 | 32 | | 0.230371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.052574 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | -0.045202 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.043467 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.043467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6354 % Double Excitation Contribution : 4.3646 % ||T1||/||T2|| : 4.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.237431 | | 1 1 | 2 2 | 30 | | 0.830015 | | 1 1 | 3 2 | 31 | | -0.322770 | | 1 1 | 4 2 | 32 | | -0.233391 | | 1 1 | 6 2 | 34 | | 0.207330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.065318 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.046747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6526 % Double Excitation Contribution : 4.3474 % ||T1||/||T2|| : 4.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.510637 | | 1 1 | 3 2 | 31 | | 0.773503 | | 1 1 | 4 2 | 32 | | -0.213820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.051106 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.044518 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.041737 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.041737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041701 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2390887555 6.5059359874 2 0.3234686546 8.8020298408 3 0.3795692220 10.3286039342 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.604638430880570 @@ 1 2 -106.520258531803904 @@ 1 3 -106.464157964423990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5257 % Double Excitation Contribution (+/-): 0.4163 % / 1.0580 % ||T1||/||T2|| : 8.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.791817 | | 1 1 | 2 2 | 30 | | -0.332403 | | 1 1 | 3 2 | 31 | | -0.394234 | | 1 1 | 4 2 | 32 | | 0.244244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.024298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5146 % Double Excitation Contribution (+/-): 0.4259 % / 1.0595 % ||T1||/||T2|| : 8.1438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.262136 | | 1 1 | 2 2 | 30 | | 0.809595 | | 1 1 | 3 2 | 31 | | -0.347732 | | 1 1 | 4 2 | 32 | | -0.235228 | | 1 1 | 6 2 | 34 | | 0.267393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.024727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4437 % Double Excitation Contribution (+/-): 0.4458 % / 1.1105 % ||T1||/||T2|| : 7.9533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.535281 | | 1 1 | 3 2 | 31 | | 0.768790 | | 1 1 | 4 2 | 32 | | -0.220421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.006308 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.005064 | | 1 1 1 1 | 6 3 2 1 | 34 3 | (+) 564 | -0.005195 | | 1 1 1 1 | 8 3 2 1 | 36 3 | (+) 633 | 0.005141 | | 1 1 1 1 | 13 3 2 1 | 41 3 | (+) 823 | -0.009199 | | 1 1 1 1 | 16 3 2 1 | 44 3 | (-) 949 | 0.005719 | | 1 1 1 1 | 18 3 2 1 | 46 3 | (+) 1038 | -0.005955 | | 1 1 1 1 | 18 3 2 1 | 46 3 | (-) 1038 | -0.007396 | | 1 1 1 1 | 3 4 2 1 | 31 4 | (-) 469 | 0.006240 | | 1 1 1 1 | 3 6 2 1 | 31 6 | (-) 471 | -0.006799 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.007027 | | 1 1 1 1 | 3 8 2 1 | 31 8 | (-) 473 | 0.010086 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.005649 | | 1 1 1 1 | 3 13 2 1 | 31 13 | (-) 478 | -0.008009 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.006300 | | 1 1 1 1 | 3 15 2 1 | 31 15 | (-) 480 | 0.009565 | | 1 1 1 1 | 3 19 2 1 | 31 19 | (-) 484 | 0.006743 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.009646 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.014479 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.018996 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.005705 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.015386 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.009146 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.009260 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.005537 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.007989 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.009204 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.024932 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007650 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.021358 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.010913 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.012588 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.008667 | | 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.012401 | | 1 1 1 1 | 20 3 2 2 | 48 31 | (-) 1159 | 0.006341 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006827 | | 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005959 | | 1 1 1 1 | 12 7 2 2 | 40 35 | (-) 815 | -0.005003 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.005467 | | 2 1 2 1 | 10 3 1 1 | 66 3 | (-) 2148 | 0.007721 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.005536 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010507 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011117 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009915 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.011220 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.012293 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.013347 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.007825 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.009379 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.009760 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.011818 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.008727 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.010313 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.006880 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.008056 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.013549 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.016744 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.012466 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.014814 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.016613 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.021189 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (+) 1984 | -0.009286 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.011722 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.015013 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.018655 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.011016 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.013919 | | 2 1 2 1 | 11 3 1 2 | 67 31 | (+) 2242 | 0.005016 | | 2 1 2 1 | 11 3 1 2 | 67 31 | (-) 2242 | 0.005963 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006357 | | 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005643 | | 2 1 2 1 | 4 7 1 2 | 60 35 | (-) 1805 | 0.006209 | | 2 1 2 1 | 8 7 1 2 | 64 35 | (-) 2051 | 0.005573 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.005467 | | 3 1 3 1 | 10 3 1 1 | 81 3 | (-) 3243 | 0.007721 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.005536 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010507 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011117 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009915 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.011220 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.012293 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.013347 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.007825 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.009379 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.009760 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.011818 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.008727 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.010313 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.006880 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.008056 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.013549 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.016744 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.012466 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.014814 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.016613 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.021189 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (+) 3034 | -0.009286 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.011722 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.015013 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.018655 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.011016 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.013919 | | 3 1 3 1 | 11 3 1 2 | 82 31 | (+) 3352 | 0.005016 | | 3 1 3 1 | 11 3 1 2 | 82 31 | (-) 3352 | 0.005963 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006357 | | 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005643 | | 3 1 3 1 | 4 7 1 2 | 75 35 | (-) 2810 | 0.006209 | | 3 1 3 1 | 8 7 1 2 | 79 35 | (-) 3116 | 0.005573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.004990 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3198997889 8.7049160655 2 0.3522932188 9.5863861314 3 0.4031525336 10.9703384868 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.523827397489555 @@ 2 2 -106.491433967624474 @@ 2 3 -106.440574652835025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6623 % Double Excitation Contribution : 4.3377 % ||T1||/||T2|| : 4.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.832010 | | 2 1 | 2 2 | 17 | | -0.468339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.044364 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.043297 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.056221 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.046516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5203 % Double Excitation Contribution : 4.4797 % ||T1||/||T2|| : 4.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.797587 | | 1 2 | 2 1 | 32 | | -0.324863 | | 1 2 | 3 1 | 33 | | -0.367423 | | 1 2 | 4 1 | 34 | | 0.235378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.044620 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.056918 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.049557 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.043946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6733 % Double Excitation Contribution : 4.3267 % ||T1||/||T2|| : 4.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.488862 | | 2 1 | 2 2 | 17 | | 0.807443 | | 2 1 | 4 2 | 19 | | 0.246000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.052188 | | 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.044712 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.045871 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.043064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041601 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177729413 8.6470415982 2 0.3471217351 9.4456629002 3 0.4011695856 10.9163797263 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.525954245090873 @@ 2 2 -106.496605451370328 @@ 2 3 -106.442557600855721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5217 % Double Excitation Contribution (+/-): 0.3997 % / 1.0786 % ||T1||/||T2|| : 8.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.831529 | | 2 1 | 2 2 | 17 | | -0.490394 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.028085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6060 % Double Excitation Contribution (+/-): 0.3424 % / 1.0516 % ||T1||/||T2|| : 8.4106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.790379 | | 1 2 | 2 1 | 32 | | -0.348311 | | 1 2 | 3 1 | 33 | | -0.370706 | | 1 2 | 4 1 | 34 | | 0.267874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.026396 | | 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | -0.024082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4911 % Double Excitation Contribution (+/-): 0.4207 % / 1.0882 % ||T1||/||T2|| : 8.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.517558 | | 2 1 | 2 2 | 17 | | 0.802432 | | 2 1 | 4 2 | 19 | | 0.260202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.026043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024568 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3198997889 8.7049160655 2 0.3522932188 9.5863861314 3 0.4031525336 10.9703384868 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.523827397489555 @@ 3 2 -106.491433967624474 @@ 3 3 -106.440574652835025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6623 % Double Excitation Contribution : 4.3377 % ||T1||/||T2|| : 4.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.832010 | | 3 1 | 2 2 | 17 | | -0.468339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.043297 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.044364 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.056221 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.046516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5203 % Double Excitation Contribution : 4.4797 % ||T1||/||T2|| : 4.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.797587 | | 1 3 | 2 1 | 38 | | -0.324863 | | 1 3 | 3 1 | 39 | | -0.367423 | | 1 3 | 4 1 | 40 | | 0.235378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.043946 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.044620 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.056918 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.049557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6733 % Double Excitation Contribution : 4.3267 % ||T1||/||T2|| : 4.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.488862 | | 3 1 | 2 2 | 17 | | 0.807443 | | 3 1 | 4 2 | 19 | | 0.246000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.052188 | | 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.044712 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.043064 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.045871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041601 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3177729413 8.6470415982 2 0.3471217351 9.4456629002 3 0.4011695856 10.9163797263 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.525954245090873 @@ 3 2 -106.496605451370328 @@ 3 3 -106.442557600855721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5217 % Double Excitation Contribution (+/-): 0.3997 % / 1.0786 % ||T1||/||T2|| : 8.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.831529 | | 3 1 | 2 2 | 17 | | -0.490394 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.028085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6060 % Double Excitation Contribution (+/-): 0.3424 % / 1.0516 % ||T1||/||T2|| : 8.4106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.790379 | | 1 3 | 2 1 | 38 | | -0.348311 | | 1 3 | 3 1 | 39 | | -0.370706 | | 1 3 | 4 1 | 40 | | 0.267874 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.026396 | | 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | -0.024082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4911 % Double Excitation Contribution (+/-): 0.4207 % / 1.0882 % ||T1||/||T2|| : 8.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.517558 | | 3 1 | 2 2 | 17 | | 0.802432 | | 3 1 | 4 2 | 19 | | 0.260202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.026043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024568 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4253121978 11.5733336237 2 0.4268578204 11.6153921550 3 0.4597789947 12.5112228768 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.418414988620725 @@ 4 2 -106.416869365985761 @@ 4 3 -106.383948191712562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6683 % Double Excitation Contribution : 4.3317 % ||T1||/||T2|| : 4.6995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.590654 | | 2 3 | 2 1 | 29 | | -0.328826 | | 3 2 | 1 1 | 13 | | 0.590654 | | 3 2 | 2 1 | 14 | | -0.328826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012509 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012509 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014371 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014254 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014254 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014371 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.013268 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.013845 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020557 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.034462 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.026032 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008861 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.013900 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.015377 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.022959 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010196 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019699 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013155 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.009001 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.031851 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.009199 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.023646 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012667 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016663 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.008734 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.013050 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026145 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.023720 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.031317 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.017063 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026584 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020508 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015682 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012716 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.008518 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.010250 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.016577 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.012645 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019274 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | 0.008335 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015676 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010143 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009162 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.009969 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013565 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.014356 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011431 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009162 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.009969 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013565 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.014356 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011431 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016016 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.031386 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.028749 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.039127 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.010838 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.018907 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.013268 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013845 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.009001 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.031851 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.009199 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023646 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012667 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.016663 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031386 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.028749 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.039127 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020557 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034462 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.026032 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008861 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015682 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012716 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010838 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.018907 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.015377 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.022959 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010196 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019699 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013155 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.008734 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.013050 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.013900 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.008518 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026145 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.023720 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.031317 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.017063 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.026584 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020508 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016016 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.010250 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.016577 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.012645 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019274 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008335 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015676 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.008325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8447 % Double Excitation Contribution : 4.1553 % ||T1||/||T2|| : 4.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.593226 | | 2 3 | 2 1 | 29 | | -0.326012 | | 3 2 | 1 1 | 13 | | -0.593226 | | 3 2 | 2 1 | 14 | | 0.326012 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012571 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012571 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014462 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014462 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014462 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014462 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.013348 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013915 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.020552 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034426 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.026054 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008859 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.013748 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.014169 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021827 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009896 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019188 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.012862 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.009070 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.032005 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.009225 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023747 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012719 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016743 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.008766 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.013104 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.025994 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.023682 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.031341 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.017119 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026735 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.020637 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.015576 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012617 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.008459 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.009798 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.015865 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.012312 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018820 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.008253 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.015666 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010161 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009134 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.009998 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013584 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.014412 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011465 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009134 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009998 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.013584 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.014412 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011465 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.013748 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030173 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028394 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038818 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.015865 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.013348 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013915 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.009070 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.032005 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.009225 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023747 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012719 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.016743 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030173 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.028394 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.038818 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020552 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034426 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.026054 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008859 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015576 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012617 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.015865 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.014169 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021827 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009896 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019188 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.012862 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.008766 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.013104 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.013748 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.008459 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025994 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.023682 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.031341 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.017119 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.026735 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020637 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.013748 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.009798 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.015865 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.012312 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.018820 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008253 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015666 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.008154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6152 % Double Excitation Contribution : 4.3848 % ||T1||/||T2|| : 4.6697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.971089 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.063909 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.054177 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.051863 | | 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.045826 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.051863 | | 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.045826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041880 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4216303263 11.4731448022 2 0.4263749984 11.6022538996 3 0.4600462067 12.5184940850 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.422096860175557 @@ 4 2 -106.417352188005921 @@ 4 3 -106.383680979722612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6326 % Double Excitation Contribution (+/-): 0.3421 % / 1.0253 % ||T1||/||T2|| : 8.4929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.583122 | | 2 3 | 2 1 | 29 | | -0.351182 | | 3 2 | 1 1 | 13 | | 0.583122 | | 3 2 | 2 1 | 14 | | -0.351182 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006166 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006166 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006998 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007100 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007100 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006998 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.005697 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.006618 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.005922 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.006883 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010102 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016991 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012851 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.005345 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.007596 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011640 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005398 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010471 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007075 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.013639 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015757 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010213 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011694 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005243 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006242 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006688 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008232 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.005487 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006454 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007611 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011967 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.008981 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.011345 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012092 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015151 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007150 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008363 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010724 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013067 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008483 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010101 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007234 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008488 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006003 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006846 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006688 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.005958 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006426 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009531 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006821 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008237 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.005412 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.004916 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005508 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006681 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007080 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.004716 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005641 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.004916 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005508 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006681 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007080 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.004716 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005641 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006680 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014725 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.013896 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019069 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008330 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.005697 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.006618 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.005922 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.006883 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013639 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.015757 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010213 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011694 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005243 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006242 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006688 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008232 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014725 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.013896 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019069 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010102 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016991 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012851 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007234 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008488 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006003 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006846 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008330 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.007596 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011640 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005398 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010471 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007075 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.005487 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006454 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005345 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011967 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.011345 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015151 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008363 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013067 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010101 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006680 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007611 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006688 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.005958 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009531 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008237 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.005412 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.008981 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012092 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006426 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007150 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010724 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006821 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.004678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5678 % Double Excitation Contribution (+/-): 0.3555 % / 1.0767 % ||T1||/||T2|| : 8.2959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.599774 | | 2 3 | 2 1 | 29 | | -0.332849 | | 3 2 | 1 1 | 13 | | -0.599774 | | 3 2 | 2 1 | 14 | | 0.332849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006365 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006365 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007232 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007232 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007232 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007232 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.005844 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.006777 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006079 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007061 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010439 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017536 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.013251 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.005594 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.007714 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011509 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005185 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010067 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.006744 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014004 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016184 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010480 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012007 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005400 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006427 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006878 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008462 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.005627 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006625 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.008161 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012437 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009512 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011744 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.012758 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.015597 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007567 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008606 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011237 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013370 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.008856 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.010349 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006750 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007958 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005635 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006449 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006596 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.005713 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006532 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009179 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006850 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007704 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.005017 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005060 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005678 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006883 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007286 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.004853 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005796 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005060 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005678 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006883 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007286 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.004853 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005796 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.008045 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.015836 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014545 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.019832 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.005328 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009332 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.005844 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.006777 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.006079 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.007061 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014004 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016184 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010480 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.012007 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005400 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006427 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006878 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008462 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015836 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.014545 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019832 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010439 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017536 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013251 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006750 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007958 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.005635 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006449 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005328 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009332 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.007714 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011509 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005185 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010067 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006744 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.005627 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006625 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005594 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012437 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.011744 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015597 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008606 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013370 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010349 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008045 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.008161 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006596 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.005713 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009179 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007704 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.005017 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.009512 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012758 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006532 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007567 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011237 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006850 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.004787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4416 % Double Excitation Contribution (+/-): 0.4390 % / 1.1194 % ||T1||/||T2|| : 7.9479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.985333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.032265 | | 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.027357 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.026420 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.026420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024967 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -106.8437271864267188 Iter. 1: Coupled cluster CC3 energy : -106.8515764933518568 Iter. 2: Coupled cluster CC3 energy : -106.8511430216528453 Iter. 3: Coupled cluster CC3 energy : -106.8512376826706713 Iter. 4: Coupled cluster CC3 energy : -106.8512812109686934 Iter. 5: Coupled cluster CC3 energy : -106.8512874192290383 Iter. 6: Coupled cluster CC3 energy : -106.8512826499807176 Iter. 7: Coupled cluster CC3 energy : -106.8512845450572968 Iter. 8: Coupled cluster CC3 energy : -106.8512849881613533 Iter. 9: Coupled cluster CC3 energy : -106.8512847398004624 Iter. 10: Coupled cluster CC3 energy : -106.8512847958254923 Iter. 11: Coupled cluster CC3 energy : -106.8512847980112639 CC3 energy converged to within 0.10D-07 is -106.851284798011 Final 2-norm of the CC vector function: 6.18641860D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5797459477 Total RSTAR energy: -106.8437271864 Total CC3 energy: -106.8512847980 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.381414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2441407044 6.6434065081 2 0.3279871295 8.9249837976 3 0.3801992510 10.3457478942 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.607144093633323 @@ 1 2 -106.523297668480964 @@ 1 3 -106.471085547051743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9334 % Double Excitation Contribution : 8.0666 % ||T1||/||T2|| : 3.3759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.782670 | | 1 1 | 2 2 | 30 | | -0.294252 | | 1 1 | 3 2 | 31 | | -0.382799 | | 1 1 | 4 2 | 32 | | 0.221090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.080722 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.063474 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.063474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.191764 Printed all double excitations greater than 0.056804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4103 % Double Excitation Contribution : 7.5897 % ||T1||/||T2|| : 3.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.223569 | | 1 1 | 2 2 | 30 | | 0.816544 | | 1 1 | 3 2 | 31 | | -0.318867 | | 1 1 | 4 2 | 32 | | -0.233525 | | 1 1 | 6 2 | 34 | | 0.204336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.097932 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.056768 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058472 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3408 % Double Excitation Contribution : 7.6592 % ||T1||/||T2|| : 3.4722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.503192 | | 1 1 | 3 2 | 31 | | 0.758698 | | 1 1 | 4 2 | 32 | | -0.205645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.057132 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.076370 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.059782 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.059782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192188 Printed all double excitations greater than 0.055350 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= 0.380199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244139 6.643368 2 0.327984 8.924906 3 0.380196 10.345670 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 -106.471088398694434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9334 % Double Excitation Contribution : 8.0666 % ||T1||/||T2|| : 3.3759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.782672 | | 1 1 | 2 2 | 30 | | -0.294252 | | 1 1 | 3 2 | 31 | | -0.382796 | | 1 1 | 4 2 | 32 | | 0.221089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.080722 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.063474 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.063474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.191764 Printed all double excitations greater than 0.056804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4103 % Double Excitation Contribution : 7.5897 % ||T1||/||T2|| : 3.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.223570 | | 1 1 | 2 2 | 30 | | 0.816545 | | 1 1 | 3 2 | 31 | | -0.318863 | | 1 1 | 4 2 | 32 | | -0.233527 | | 1 1 | 6 2 | 34 | | 0.204336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.097932 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.056768 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058472 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3408 % Double Excitation Contribution : 7.6592 % ||T1||/||T2|| : 3.4722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.503188 | | 1 1 | 3 2 | 31 | | 0.758700 | | 1 1 | 4 2 | 32 | | -0.205645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.057132 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.076370 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.059783 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.059783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192188 Printed all double excitations greater than 0.055350 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= 0.327984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244186 6.644652 2 0.328004 8.925432 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.523281209209927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0773 % Double Excitation Contribution : 7.9227 % ||T1||/||T2|| : 3.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.783248 | | 1 1 | 2 2 | 30 | | -0.294708 | | 1 1 | 3 2 | 31 | | -0.382911 | | 1 1 | 4 2 | 32 | | 0.221419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.079725 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.062862 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.062862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5305 % Double Excitation Contribution : 7.4695 % ||T1||/||T2|| : 3.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.223993 | | 1 1 | 2 2 | 30 | | 0.817039 | | 1 1 | 3 2 | 31 | | -0.319135 | | 1 1 | 4 2 | 32 | | -0.233535 | | 1 1 | 6 2 | 34 | | 0.204405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.096839 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.056543 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.057924 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.057924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192386 Printed all double excitations greater than 0.054661 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244244 6.646221 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.607040674496105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2802 % Double Excitation Contribution : 7.7198 % ||T1||/||T2|| : 3.4574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.784041 | | 1 1 | 2 2 | 30 | | -0.295130 | | 1 1 | 3 2 | 31 | | -0.383174 | | 1 1 | 4 2 | 32 | | 0.222010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.078292 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061973 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.192125 Printed all double excitations greater than 0.055569 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.379569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2394911931 6.5168868701 2 0.3235776957 8.8049969997 3 0.3787709768 10.3068825786 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.611793604921928 @@ 1 2 -106.527707102301463 @@ 1 3 -106.472513821164100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3363 % Double Excitation Contribution (+/-): 0.8257 % / 1.8380 % ||T1||/||T2|| : 6.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.789616 | | 1 1 | 2 2 | 30 | | -0.325138 | | 1 1 | 3 2 | 31 | | -0.393612 | | 1 1 | 4 2 | 32 | | 0.240088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.038296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2763 % Double Excitation Contribution (+/-): 0.8472 % / 1.8764 % ||T1||/||T2|| : 5.9762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.250775 | | 1 1 | 2 2 | 30 | | 0.809734 | | 1 1 | 3 2 | 31 | | -0.340219 | | 1 1 | 4 2 | 32 | | -0.239238 | | 1 1 | 6 2 | 34 | | 0.261601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.037649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0755 % Double Excitation Contribution (+/-): 0.9096 % / 2.0149 % ||T1||/||T2|| : 5.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.527511 | | 1 1 | 3 2 | 31 | | 0.766676 | | 1 1 | 4 2 | 32 | | -0.216759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.038127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 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= 0.378771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239483 6.516672 2 0.323570 8.804785 3 0.378763 10.306661 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.472521959974529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3363 % Double Excitation Contribution (+/-): 0.8257 % / 1.8380 % ||T1||/||T2|| : 6.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.789620 | | 1 1 | 2 2 | 30 | | -0.325133 | | 1 1 | 3 2 | 31 | | -0.393611 | | 1 1 | 4 2 | 32 | | 0.240086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.038296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2763 % Double Excitation Contribution (+/-): 0.8472 % / 1.8764 % ||T1||/||T2|| : 5.9762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.250770 | | 1 1 | 2 2 | 30 | | 0.809737 | | 1 1 | 3 2 | 31 | | -0.340214 | | 1 1 | 4 2 | 32 | | -0.239240 | | 1 1 | 6 2 | 34 | | 0.261602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.037649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0755 % Double Excitation Contribution (+/-): 0.9096 % / 2.0149 % ||T1||/||T2|| : 5.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.527507 | | 1 1 | 3 2 | 31 | | 0.766679 | | 1 1 | 4 2 | 32 | | -0.216760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.038127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 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= 0.323570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239449 6.515727 2 0.323554 8.804366 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.527730307417130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3832 % Double Excitation Contribution (+/-): 0.8085 % / 1.8083 % ||T1||/||T2|| : 6.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.789758 | | 1 1 | 2 2 | 30 | | -0.325428 | | 1 1 | 3 2 | 31 | | -0.393592 | | 1 1 | 4 2 | 32 | | 0.240174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.037766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3266 % Double Excitation Contribution (+/-): 0.8295 % / 1.8439 % ||T1||/||T2|| : 6.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.251228 | | 1 1 | 2 2 | 30 | | 0.809806 | | 1 1 | 3 2 | 31 | | -0.340497 | | 1 1 | 4 2 | 32 | | -0.239124 | | 1 1 | 6 2 | 34 | | 0.261636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.037202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032701 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239389 6.514112 Converged root to diff. 0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.611895561300486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4469 % Double Excitation Contribution (+/-): 0.7852 % / 1.7679 % ||T1||/||T2|| : 6.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.789993 | | 1 1 | 2 2 | 30 | | -0.325516 | | 1 1 | 3 2 | 31 | | -0.393744 | | 1 1 | 4 2 | 32 | | 0.240282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.037050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.031957 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.403153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3193746583 8.6906265327 2 0.3518536424 9.5744246488 3 0.4023233173 10.9477743636 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.531910139756462 @@ 2 2 -106.499431155620599 @@ 2 3 -106.448961480714900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4254 % Double Excitation Contribution : 7.5746 % ||T1||/||T2|| : 3.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.817733 | | 2 1 | 2 2 | 17 | | -0.461346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059917 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063866 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058241 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.062820 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.085726 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.057037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6915 % Double Excitation Contribution : 7.3085 % ||T1||/||T2|| : 3.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.785742 | | 1 2 | 2 1 | 32 | | -0.317492 | | 1 2 | 3 1 | 33 | | -0.365006 | | 1 2 | 4 1 | 34 | | 0.231422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.063409 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.073129 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.055170 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.065074 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.060733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192553 Printed all double excitations greater than 0.054069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4960 % Double Excitation Contribution : 7.5040 % ||T1||/||T2|| : 3.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.478031 | | 2 1 | 2 2 | 17 | | 0.795022 | | 2 1 | 4 2 | 19 | | 0.243628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077240 | | 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.060146 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.063494 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.060743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054787 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= 0.402323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319373 8.690592 2 0.351852 9.574393 3 0.402322 10.947733 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.448963002188151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4254 % Double Excitation Contribution : 7.5746 % ||T1||/||T2|| : 3.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.817734 | | 2 1 | 2 2 | 17 | | -0.461344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059917 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063866 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058241 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.062820 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.085726 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.057037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6915 % Double Excitation Contribution : 7.3085 % ||T1||/||T2|| : 3.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.785742 | | 1 2 | 2 1 | 32 | | -0.317492 | | 1 2 | 3 1 | 33 | | -0.365006 | | 1 2 | 4 1 | 34 | | 0.231422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.063409 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.073129 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.055170 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.065074 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.060733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192553 Printed all double excitations greater than 0.054069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4960 % Double Excitation Contribution : 7.5040 % ||T1||/||T2|| : 3.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.478028 | | 2 1 | 2 2 | 17 | | 0.795023 | | 2 1 | 4 2 | 19 | | 0.243628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077240 | | 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.060146 | | 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.063494 | | 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.060743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054787 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= 0.351852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319382 8.690839 2 0.351848 9.574260 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.499437206501383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5424 % Double Excitation Contribution : 7.4576 % ||T1||/||T2|| : 3.5227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.818340 | | 2 1 | 2 2 | 17 | | -0.461502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059116 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063304 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.057416 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.062251 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.084754 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.056814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.192398 Printed all double excitations greater than 0.054617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7874 % Double Excitation Contribution : 7.2126 % ||T1||/||T2|| : 3.5867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.786177 | | 1 2 | 2 1 | 32 | | -0.317627 | | 1 2 | 3 1 | 33 | | -0.365162 | | 1 2 | 4 1 | 34 | | 0.231528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.062821 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.072716 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.055085 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.064245 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.060276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192652 Printed all double excitations greater than 0.053712 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319387 8.690964 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.531897734958633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6123 % Double Excitation Contribution : 7.3877 % ||T1||/||T2|| : 3.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.818659 | | 2 1 | 2 2 | 17 | | -0.461647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058636 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.062963 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056922 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.061906 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.084164 | | 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.056672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054361 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.401170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3176031219 8.6424205766 2 0.3479319848 9.4677109168 3 0.4005769636 10.9002536629 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.533681676100656 @@ 2 2 -106.503352813232141 @@ 2 3 -106.450707834384218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3059 % Double Excitation Contribution (+/-): 0.7678 % / 1.9263 % ||T1||/||T2|| : 6.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.827144 | | 2 1 | 2 2 | 17 | | -0.486450 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.043314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6065 % Double Excitation Contribution (+/-): 0.6431 % / 1.7505 % ||T1||/||T2|| : 6.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.788643 | | 1 2 | 2 1 | 32 | | -0.341770 | | 1 2 | 3 1 | 33 | | -0.371015 | | 1 2 | 4 1 | 34 | | 0.262441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.034547 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | -0.032130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2351 % Double Excitation Contribution (+/-): 0.8322 % / 1.9327 % ||T1||/||T2|| : 5.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.508992 | | 2 1 | 2 2 | 17 | | 0.799947 | | 2 1 | 4 2 | 19 | | 0.260105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.038967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033256 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= 0.400577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317598 8.642269 2 0.347927 9.467584 3 0.400571 10.900102 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.450713410770248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3059 % Double Excitation Contribution (+/-): 0.7678 % / 1.9263 % ||T1||/||T2|| : 6.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.827149 | | 2 1 | 2 2 | 17 | | -0.486443 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.043315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6065 % Double Excitation Contribution (+/-): 0.6431 % / 1.7505 % ||T1||/||T2|| : 6.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.788643 | | 1 2 | 2 1 | 32 | | -0.341770 | | 1 2 | 3 1 | 33 | | -0.371015 | | 1 2 | 4 1 | 34 | | 0.262441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.034547 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | -0.032130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2351 % Double Excitation Contribution (+/-): 0.8322 % / 1.9327 % ||T1||/||T2|| : 5.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.508983 | | 2 1 | 2 2 | 17 | | 0.799953 | | 2 1 | 4 2 | 19 | | 0.260107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.038967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033256 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= 0.347927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317597 8.642244 2 0.347888 9.466515 Converged root to diff. 0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.503396754185260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3526 % Double Excitation Contribution (+/-): 0.7537 % / 1.8936 % ||T1||/||T2|| : 6.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.827433 | | 2 1 | 2 2 | 17 | | -0.486463 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.042793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6435 % Double Excitation Contribution (+/-): 0.6315 % / 1.7250 % ||T1||/||T2|| : 6.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.788811 | | 1 2 | 2 1 | 32 | | -0.341825 | | 1 2 | 3 1 | 33 | | -0.371072 | | 1 2 | 4 1 | 34 | | 0.262544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.034325 | | 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | -0.031703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030702 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317596 8.642226 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.533688836971379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3777 % Double Excitation Contribution (+/-): 0.7461 % / 1.8762 % ||T1||/||T2|| : 6.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.827550 | | 2 1 | 2 2 | 17 | | -0.486515 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.042510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032387 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.403153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3193746583 8.6906265327 2 0.3518536424 9.5744246488 3 0.4023233173 10.9477743636 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.531910139756476 @@ 3 2 -106.499431155620599 @@ 3 3 -106.448961480714914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4254 % Double Excitation Contribution : 7.5746 % ||T1||/||T2|| : 3.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.817733 | | 3 1 | 2 2 | 17 | | -0.461346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058241 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.062820 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059917 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063866 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.085726 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.057037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6915 % Double Excitation Contribution : 7.3085 % ||T1||/||T2|| : 3.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.785742 | | 1 3 | 2 1 | 38 | | -0.317492 | | 1 3 | 3 1 | 39 | | -0.365006 | | 1 3 | 4 1 | 40 | | 0.231422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.060733 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.063409 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.073129 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.065074 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.055170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192553 Printed all double excitations greater than 0.054069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4960 % Double Excitation Contribution : 7.5040 % ||T1||/||T2|| : 3.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.478031 | | 3 1 | 2 2 | 17 | | 0.795022 | | 3 1 | 4 2 | 19 | | 0.243628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077240 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.060743 | | 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.060146 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.063494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054787 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= 0.402323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319373 8.690592 2 0.351852 9.574393 3 0.402322 10.947733 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.448963002188151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4254 % Double Excitation Contribution : 7.5746 % ||T1||/||T2|| : 3.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.817734 | | 3 1 | 2 2 | 17 | | -0.461344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058241 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.062820 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059917 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063866 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.085726 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.057037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6915 % Double Excitation Contribution : 7.3085 % ||T1||/||T2|| : 3.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.785742 | | 1 3 | 2 1 | 38 | | -0.317492 | | 1 3 | 3 1 | 39 | | -0.365006 | | 1 3 | 4 1 | 40 | | 0.231422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.060733 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.063409 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.073129 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.065074 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.055170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192553 Printed all double excitations greater than 0.054069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4960 % Double Excitation Contribution : 7.5040 % ||T1||/||T2|| : 3.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.478028 | | 3 1 | 2 2 | 17 | | 0.795023 | | 3 1 | 4 2 | 19 | | 0.243628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077240 | | 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.060743 | | 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.060146 | | 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.063494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054787 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= 0.351852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319382 8.690839 2 0.351848 9.574260 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.499437206501383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5424 % Double Excitation Contribution : 7.4576 % ||T1||/||T2|| : 3.5227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.818340 | | 3 1 | 2 2 | 17 | | -0.461502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.057416 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.062251 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059116 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063304 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.084754 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.056814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.192398 Printed all double excitations greater than 0.054617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7874 % Double Excitation Contribution : 7.2126 % ||T1||/||T2|| : 3.5867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.786177 | | 1 3 | 2 1 | 38 | | -0.317627 | | 1 3 | 3 1 | 39 | | -0.365162 | | 1 3 | 4 1 | 40 | | 0.231528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.060276 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.062821 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.072716 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.064245 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.055085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192652 Printed all double excitations greater than 0.053712 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319387 8.690964 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.531897734958633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6123 % Double Excitation Contribution : 7.3877 % ||T1||/||T2|| : 3.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.818659 | | 3 1 | 2 2 | 17 | | -0.461647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056922 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.061906 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058636 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.062963 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.084164 | | 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.056672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054361 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.401170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3176031219 8.6424205766 2 0.3479319848 9.4677109168 3 0.4005769636 10.9002536629 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.533681676100656 @@ 3 2 -106.503352813232127 @@ 3 3 -106.450707834384232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3059 % Double Excitation Contribution (+/-): 0.7678 % / 1.9263 % ||T1||/||T2|| : 6.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.827144 | | 3 1 | 2 2 | 17 | | -0.486450 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.043314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6065 % Double Excitation Contribution (+/-): 0.6431 % / 1.7505 % ||T1||/||T2|| : 6.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.788643 | | 1 3 | 2 1 | 38 | | -0.341770 | | 1 3 | 3 1 | 39 | | -0.371015 | | 1 3 | 4 1 | 40 | | 0.262441 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.034547 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | -0.032130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2351 % Double Excitation Contribution (+/-): 0.8322 % / 1.9327 % ||T1||/||T2|| : 5.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.508992 | | 3 1 | 2 2 | 17 | | 0.799947 | | 3 1 | 4 2 | 19 | | 0.260105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.038967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033256 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= 0.400577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317598 8.642269 2 0.347927 9.467584 3 0.400571 10.900102 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.450713410770248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3059 % Double Excitation Contribution (+/-): 0.7678 % / 1.9263 % ||T1||/||T2|| : 6.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.827149 | | 3 1 | 2 2 | 17 | | -0.486443 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.043315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6065 % Double Excitation Contribution (+/-): 0.6431 % / 1.7505 % ||T1||/||T2|| : 6.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.788643 | | 1 3 | 2 1 | 38 | | -0.341770 | | 1 3 | 3 1 | 39 | | -0.371015 | | 1 3 | 4 1 | 40 | | 0.262441 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.034547 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | -0.032130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2351 % Double Excitation Contribution (+/-): 0.8322 % / 1.9327 % ||T1||/||T2|| : 5.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.508983 | | 3 1 | 2 2 | 17 | | 0.799953 | | 3 1 | 4 2 | 19 | | 0.260107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.038967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033256 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= 0.347927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317597 8.642244 2 0.347888 9.466515 Converged root to diff. 0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.503396754185260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3526 % Double Excitation Contribution (+/-): 0.7537 % / 1.8936 % ||T1||/||T2|| : 6.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.827433 | | 3 1 | 2 2 | 17 | | -0.486463 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.042793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6435 % Double Excitation Contribution (+/-): 0.6315 % / 1.7250 % ||T1||/||T2|| : 6.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.788811 | | 1 3 | 2 1 | 38 | | -0.341825 | | 1 3 | 3 1 | 39 | | -0.371072 | | 1 3 | 4 1 | 40 | | 0.262544 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.034325 | | 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | -0.031703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030702 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317596 8.642226 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.533688836971393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3777 % Double Excitation Contribution (+/-): 0.7461 % / 1.8762 % ||T1||/||T2|| : 6.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.827550 | | 3 1 | 2 2 | 17 | | -0.486515 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.042510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032387 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.459779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4253765778 11.5750854936 2 0.4269777237 11.6186548891 3 0.4588874707 12.4869632736 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.425908220169973 @@ 4 2 -106.424307074297715 @@ 4 3 -106.392397327338088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9411 % Double Excitation Contribution : 7.0589 % ||T1||/||T2|| : 3.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581258 | | 2 3 | 2 1 | 29 | | -0.325595 | | 3 2 | 1 1 | 13 | | 0.581258 | | 3 2 | 2 1 | 14 | | -0.325595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013074 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013074 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014987 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014858 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014858 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014987 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.027554 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.026833 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023522 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.038139 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027227 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.021990 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019951 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028555 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011384 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.021779 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013693 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.018127 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.051276 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.012910 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011881 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029636 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014300 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019483 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012944 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.040285 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034571 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043110 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020380 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.030390 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021767 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014460 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012998 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.010628 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.024359 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.015698 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013964 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023186 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017392 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025139 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017891 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010671 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011153 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012061 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015329 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015467 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011443 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011153 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012061 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015329 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015467 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011443 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.023268 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.044610 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.039045 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050422 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013689 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024940 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027554 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026833 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018127 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051276 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012910 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011881 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029636 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014300 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019483 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044610 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.039045 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050422 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023522 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038139 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027227 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014460 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012998 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010628 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024359 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015698 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013689 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024940 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.019951 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028555 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011384 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021779 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013693 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012944 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021990 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040285 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034571 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043110 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020380 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030390 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021767 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023268 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013964 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023186 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017392 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025139 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017891 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192812 Printed all double excitations greater than 0.010627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1044 % Double Excitation Contribution : 6.8956 % ||T1||/||T2|| : 3.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.584195 | | 2 3 | 2 1 | 29 | | -0.322310 | | 3 2 | 1 1 | 13 | | -0.584195 | | 3 2 | 2 1 | 14 | | 0.322310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013149 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013149 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015089 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015089 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015089 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015089 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.027720 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.026979 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023564 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.038170 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.027284 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.021967 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018822 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027486 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011054 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021250 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.013384 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.018259 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.051543 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.013000 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.011915 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.029771 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014366 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.019579 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012998 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.040346 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034691 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043306 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020486 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.030591 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.021920 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.014386 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.012879 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.010598 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.024049 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015506 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013550 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.022557 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017088 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.024737 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017858 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010681 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011148 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012109 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015368 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015536 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011479 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011148 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012109 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015368 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015536 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011479 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.021967 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.043930 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038889 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050306 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.022557 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027720 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026979 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018259 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051543 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.013000 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011915 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029771 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014366 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019579 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.043930 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038889 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050306 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023564 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038170 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027284 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014386 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012879 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010598 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024049 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015506 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022557 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.018822 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027486 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011054 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021250 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013384 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012998 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021967 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040346 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034691 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043306 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020486 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030591 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021920 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.021967 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013550 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.022557 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017088 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.024737 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017858 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192981 Printed all double excitations greater than 0.010504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4355 % Double Excitation Contribution : 7.5645 % ||T1||/||T2|| : 3.4957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.954775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.095953 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.065957 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.066134 | | 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.057218 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.073492 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.066134 | | 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.057218 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.073492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192287 Printed all double excitations greater than 0.055007 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= 0.458887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425375 11.575046 2 0.426977 11.618630 3 0.458886 12.486911 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.392399253904458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9411 % Double Excitation Contribution : 7.0589 % ||T1||/||T2|| : 3.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581258 | | 2 3 | 2 1 | 29 | | -0.325595 | | 3 2 | 1 1 | 13 | | 0.581258 | | 3 2 | 2 1 | 14 | | -0.325595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013074 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013074 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014987 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014858 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014858 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014987 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.027554 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.026833 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023522 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.038139 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027227 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.021990 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019951 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028555 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011384 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.021779 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013693 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.018127 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.051276 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.012910 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011881 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029636 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014300 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019483 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012944 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.040285 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034571 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043110 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020380 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.030390 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021767 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014460 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012998 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.010628 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.024359 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.015698 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013964 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023186 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017392 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025139 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017891 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010671 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011153 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012061 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015329 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015467 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011443 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011153 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012061 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015329 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015467 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011443 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.023268 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.044610 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.039045 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050422 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013689 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024940 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027554 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026833 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018127 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051276 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012910 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011881 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029636 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014300 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019483 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044610 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.039045 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050422 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023522 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038139 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027227 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014460 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012998 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010628 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024359 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015698 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013689 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024940 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.019951 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028555 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011384 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021779 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013693 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012944 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021990 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040285 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034571 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043110 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020380 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030390 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021767 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023268 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013964 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023186 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017392 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025139 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017891 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192812 Printed all double excitations greater than 0.010627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1064 % Double Excitation Contribution : 6.8936 % ||T1||/||T2|| : 3.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.584216 | | 2 3 | 2 1 | 29 | | -0.322285 | | 3 2 | 1 1 | 13 | | -0.584216 | | 3 2 | 2 1 | 14 | | 0.322285 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013149 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013149 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015090 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015090 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015090 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015090 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.027710 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.026971 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023561 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.038172 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.027286 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.021962 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018817 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027478 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011052 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021245 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.013381 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.018251 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.051533 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.012995 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.011914 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.029766 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014365 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.019580 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.013000 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.040339 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034685 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043300 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020484 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.030590 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.021920 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.014382 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.012876 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.010595 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.024043 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015502 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013546 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.022550 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017085 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.024730 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017854 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010679 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011146 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012107 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015365 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015534 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011478 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011146 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012107 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015365 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015534 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011478 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.021962 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.043928 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038881 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050295 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.022550 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027710 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026971 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018251 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051533 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012995 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011914 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029766 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014365 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019580 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.043928 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038881 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050295 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023561 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038172 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027286 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014382 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012876 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010595 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024043 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015502 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022550 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.018817 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027478 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011052 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021245 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013381 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.013000 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021962 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040339 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034685 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043300 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020484 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030590 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021920 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.021962 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013546 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.022550 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017085 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.024730 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017854 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192983 Printed all double excitations greater than 0.010502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4355 % Double Excitation Contribution : 7.5645 % ||T1||/||T2|| : 3.4957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.954775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.095953 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.065957 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.066134 | | 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.057218 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.073492 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.066134 | | 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.057218 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.073492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192287 Printed all double excitations greater than 0.055007 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= 0.426977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425374 11.575018 2 0.426972 11.618488 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.424313221571708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0038 % Double Excitation Contribution : 6.9962 % ||T1||/||T2|| : 3.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581529 | | 2 3 | 2 1 | 29 | | -0.325577 | | 3 2 | 1 1 | 13 | | 0.581529 | | 3 2 | 2 1 | 14 | | -0.325577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013071 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013071 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014985 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014856 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014856 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014985 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.027139 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.026476 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023487 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.038105 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027230 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.021806 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019863 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028457 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011366 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.021752 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013688 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.017879 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.050850 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.012780 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011851 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029550 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014287 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019452 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012960 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.039980 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034358 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.042897 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020339 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.030351 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021768 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014280 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012842 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.024170 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.015653 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013894 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023056 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017299 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025038 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017861 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010667 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011126 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012031 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015312 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015463 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011453 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011126 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012031 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015312 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015463 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011453 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.023104 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.044334 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.038848 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050228 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013626 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024819 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027139 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026476 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.017879 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.050850 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012780 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011851 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029550 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014287 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019452 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044334 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038848 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050228 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023487 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038105 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027230 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014280 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012842 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024170 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015653 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013626 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024819 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.019863 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028457 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011366 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021752 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013688 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012960 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021806 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.039980 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034358 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.042897 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020339 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030351 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021768 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023104 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013894 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023056 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017299 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025038 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017861 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.010580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1676 % Double Excitation Contribution : 6.8324 % ||T1||/||T2|| : 3.6927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.584467 | | 2 3 | 2 1 | 29 | | -0.322284 | | 3 2 | 1 1 | 13 | | -0.584467 | | 3 2 | 2 1 | 14 | | 0.322284 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013147 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013147 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015088 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015088 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015088 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015088 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.027302 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.026621 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023527 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.038138 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.027289 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.021779 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018730 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027384 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011035 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021219 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.013378 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.018007 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.051116 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.012868 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.011885 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.029685 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014353 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.019550 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.013015 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.040037 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034475 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043092 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020445 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.030553 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.021922 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.014210 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.012726 | | 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.010493 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.023865 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015461 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013477 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.022420 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.016993 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.024632 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017827 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010676 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011119 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012079 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015350 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015532 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011490 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011119 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012079 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015350 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015532 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011490 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.021779 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.043646 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038688 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050107 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.022420 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027302 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026621 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018007 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051116 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012868 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011885 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029685 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014353 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019550 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.043646 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038688 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050107 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023527 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038138 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027289 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014210 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012726 | | 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010493 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.023865 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015461 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022420 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.018730 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027384 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011035 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021219 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013378 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.013015 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021779 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040037 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034475 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043092 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020445 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030553 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021922 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.021779 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013477 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.022420 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.016993 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.024632 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017827 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193047 Printed all double excitations greater than 0.010456 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425371 11.574944 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.425913405640401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0038 % Double Excitation Contribution : 6.9962 % ||T1||/||T2|| : 3.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581529 | | 2 3 | 2 1 | 29 | | -0.325577 | | 3 2 | 1 1 | 13 | | 0.581529 | | 3 2 | 2 1 | 14 | | -0.325577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013071 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013071 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014985 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014856 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014856 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014985 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.027139 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.026476 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023487 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.038105 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027230 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.021806 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019863 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028457 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011366 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.021752 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013688 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.017879 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.050850 | | 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.012780 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011851 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029550 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014287 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019452 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012960 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.039980 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034358 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.042897 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020339 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.030351 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021768 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014280 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012842 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.024170 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.015653 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013894 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023056 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017299 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025038 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017861 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010667 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011126 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012031 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015312 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015463 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011453 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011126 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012031 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015312 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015463 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011453 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.023104 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.044334 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.038848 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050228 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013626 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024819 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027139 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026476 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.017879 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.050850 | | 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012780 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011851 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029550 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014287 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019452 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044334 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038848 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050228 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023487 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038105 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027230 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014280 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012842 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024170 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015653 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013626 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024819 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.019863 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028457 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011366 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021752 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013688 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012960 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021806 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.039980 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034358 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.042897 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020339 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030351 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021768 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023104 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013894 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023056 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017299 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025038 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017861 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.010580 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.460046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4222755185 11.4907013776 2 0.4265920737 11.6081608195 3 0.4592587635 12.4970666655 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.429009279464950 @@ 4 2 -106.424692724270827 @@ 4 3 -106.392026034505847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5825 % Double Excitation Contribution (+/-): 0.6893 % / 1.7282 % ||T1||/||T2|| : 6.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.580836 | | 2 3 | 2 1 | 29 | | -0.348549 | | 3 2 | 1 1 | 13 | | 0.580836 | | 3 2 | 2 1 | 14 | | -0.348549 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006520 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006520 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007387 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007489 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007489 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007387 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.013153 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.013786 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012674 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013401 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011708 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019035 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013606 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009552 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010169 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014766 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011613 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007387 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008563 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.009079 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023495 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025549 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.006460 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013320 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014788 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007117 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008038 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009722 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006473 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012792 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019176 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014110 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016865 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017726 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021177 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008942 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010103 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012666 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015096 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009199 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010843 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.007236 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007806 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006471 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006972 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011760 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012987 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007569 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008388 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010231 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008416 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009023 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012635 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008055 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009383 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006634 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007630 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007712 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006634 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007630 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007712 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010841 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021738 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019263 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024982 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012016 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013153 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013786 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012674 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013401 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008563 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009079 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023495 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025549 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006460 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013320 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014788 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007117 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008038 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009722 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021738 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019263 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024982 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011708 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019035 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013606 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.007236 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007806 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006471 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006972 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011760 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012987 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007569 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008388 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012016 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010169 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014766 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011613 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007387 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006473 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009552 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019176 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016865 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021177 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010103 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015096 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010843 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010841 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012792 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010231 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008416 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012635 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009383 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014110 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017726 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009023 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008942 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012666 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008055 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.006219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4755 % Double Excitation Contribution (+/-): 0.7219 % / 1.8026 % ||T1||/||T2|| : 6.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.596188 | | 2 3 | 2 1 | 29 | | -0.331682 | | 3 2 | 1 1 | 13 | | -0.596188 | | 3 2 | 2 1 | 14 | | 0.331682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006720 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006720 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007616 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007616 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007616 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007616 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.013548 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.014184 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.013061 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.013801 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012081 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019611 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014004 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009912 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010158 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014511 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011222 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007076 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.008802 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.009329 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.024193 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.026310 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.006636 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013682 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015197 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007329 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008269 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009992 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006636 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013632 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019829 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014874 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017418 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018642 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021778 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009447 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010392 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013270 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015449 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009602 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011098 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006932 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007435 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.006638 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011180 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012379 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007194 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007992 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009962 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008072 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009162 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012164 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008156 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008860 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006837 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007853 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007927 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006837 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007853 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007927 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011882 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022836 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020023 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025874 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006863 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012561 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013548 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.014184 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.013061 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013801 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008802 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009329 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.024193 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.026310 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006636 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013682 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015197 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007329 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008269 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009992 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022836 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020023 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025874 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012081 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019611 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014004 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.006932 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007435 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006638 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011180 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012379 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007194 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007992 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006863 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012561 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010158 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014511 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011222 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007076 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006636 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009912 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019829 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017418 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021778 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010392 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015449 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011098 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011882 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013632 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009962 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008072 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012164 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008860 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014874 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018642 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009162 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009447 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013270 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008156 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.006355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1528 % Double Excitation Contribution (+/-): 0.8625 % / 1.9847 % ||T1||/||T2|| : 5.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.978857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.049027 | | 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | -0.034282 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.037812 | | 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | -0.034282 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.037812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033747 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= 0.459259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422269 11.490534 2 0.426586 11.607991 3 0.459251 12.496860 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.392033624139984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5825 % Double Excitation Contribution (+/-): 0.6893 % / 1.7282 % ||T1||/||T2|| : 6.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.580836 | | 2 3 | 2 1 | 29 | | -0.348549 | | 3 2 | 1 1 | 13 | | 0.580836 | | 3 2 | 2 1 | 14 | | -0.348549 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006520 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006520 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007387 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007489 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007489 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007387 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.013153 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.013786 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012674 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013401 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011708 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019035 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013606 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009552 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010169 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014766 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011613 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007387 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008563 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.009079 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023495 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025549 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.006460 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013320 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014788 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007117 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008038 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009722 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006473 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012792 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019176 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014110 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016865 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017726 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021177 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008942 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010103 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012666 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015096 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009199 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010843 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.007236 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007806 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006471 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006972 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011760 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012987 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007569 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008388 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010231 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008416 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009023 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012635 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008055 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009383 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006634 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007630 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007712 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006634 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007630 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007712 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010841 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021738 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019263 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024982 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012016 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013153 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013786 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012674 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013401 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008563 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009079 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023495 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025549 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006460 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013320 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014788 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007117 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008038 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009722 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021738 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019263 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024982 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011708 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019035 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013606 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.007236 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007806 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006471 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006972 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011760 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012987 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007569 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008388 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012016 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010169 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014766 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011613 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007387 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006473 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009552 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019176 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016865 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021177 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010103 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015096 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010843 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010841 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012792 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010231 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008416 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012635 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009383 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014110 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017726 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009023 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008942 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012666 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008055 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.006219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4755 % Double Excitation Contribution (+/-): 0.7219 % / 1.8026 % ||T1||/||T2|| : 6.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.596188 | | 2 3 | 2 1 | 29 | | -0.331682 | | 3 2 | 1 1 | 13 | | -0.596188 | | 3 2 | 2 1 | 14 | | 0.331682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006720 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006720 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007616 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007616 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007616 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007616 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.013548 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.014184 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.013061 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.013801 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012081 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019611 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014004 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009912 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010158 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014511 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011222 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007076 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.008802 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.009329 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.024193 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.026310 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.006636 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013682 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015197 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007329 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008269 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009992 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006636 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013632 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019829 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014874 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017418 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018642 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021778 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009447 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010392 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013270 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015449 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009602 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011098 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006932 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007435 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.006638 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011180 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012379 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007194 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007992 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009962 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008072 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009162 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012164 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008156 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008860 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006837 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007853 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007927 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006837 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007853 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007927 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011882 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022836 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020023 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025874 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006863 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012561 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013548 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.014184 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.013061 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013801 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008802 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009329 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.024193 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.026310 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006636 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013682 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015197 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007329 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008269 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009992 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022836 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020023 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025874 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012081 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019611 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014004 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.006932 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007435 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006638 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011180 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012379 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007194 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007992 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006863 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012561 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010158 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014511 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011222 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007076 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006636 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009912 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019829 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017418 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021778 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010392 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015449 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011098 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011882 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013632 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009962 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008072 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012164 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008860 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014874 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018642 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009162 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009447 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013270 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008156 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.006355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1528 % Double Excitation Contribution (+/-): 0.8625 % / 1.9847 % ||T1||/||T2|| : 5.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.978857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.049027 | | 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | -0.034282 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.037812 | | 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | -0.034282 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.037812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033747 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= 0.426586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422258 11.490224 2 0.426584 11.607949 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.424700512617804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6089 % Double Excitation Contribution (+/-): 0.6797 % / 1.7114 % ||T1||/||T2|| : 6.3891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.580949 | | 2 3 | 2 1 | 29 | | -0.348551 | | 3 2 | 1 1 | 13 | | 0.580949 | | 3 2 | 2 1 | 14 | | -0.348551 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006517 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006517 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007383 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007487 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007487 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007383 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.012913 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.013571 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012472 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013217 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011687 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019015 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013605 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009445 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010118 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014713 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011600 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007386 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008422 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.008948 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023262 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025326 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.006391 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013272 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014742 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007109 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008021 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009705 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006480 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012672 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019014 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.013999 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016750 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017621 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021065 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008918 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010079 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012648 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015074 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009200 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010842 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.007128 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007712 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006380 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006891 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011661 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012889 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007546 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008364 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010155 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008366 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008979 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012582 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008041 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009369 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006622 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007620 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007709 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006622 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007620 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007709 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010742 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021584 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019156 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024880 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011942 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.012913 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013571 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012472 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013217 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008422 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.008948 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023262 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025326 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006391 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013272 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014742 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007109 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008021 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009705 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021584 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019156 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024880 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011687 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019015 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013605 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.007128 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007712 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006380 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006891 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011661 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012889 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007546 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008364 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011942 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010118 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014713 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011600 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007386 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006480 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009445 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019014 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016750 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021065 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010079 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015074 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010842 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010742 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012672 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010155 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008366 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012582 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009369 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013999 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017621 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008979 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008918 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012648 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008041 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.006185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5031 % Double Excitation Contribution (+/-): 0.7117 % / 1.7851 % ||T1||/||T2|| : 6.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.596332 | | 2 3 | 2 1 | 29 | | -0.331624 | | 3 2 | 1 1 | 13 | | -0.596332 | | 3 2 | 2 1 | 14 | | 0.331624 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006717 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006717 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007613 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007613 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007613 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007613 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.013302 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.013963 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.012852 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.013611 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012059 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019591 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014003 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009804 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010108 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014457 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011205 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007072 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.008659 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.009194 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.023953 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.026081 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.006565 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013631 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015148 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007320 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008251 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009974 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006644 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013507 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019663 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014762 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017302 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018529 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021663 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009421 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010368 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013247 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015426 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009600 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011097 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006825 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007341 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.006557 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011078 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012281 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007169 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007967 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009888 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008023 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009115 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012110 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008140 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008843 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006824 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007842 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007923 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006824 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007842 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007923 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011796 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022685 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019913 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025766 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006827 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012493 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013302 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013963 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012852 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013611 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008659 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009194 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023953 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.026081 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006565 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013631 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015148 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007320 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008251 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009974 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022685 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019913 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025766 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012059 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019591 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014003 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.006825 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007341 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006557 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011078 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012281 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007169 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007967 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006827 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012493 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010108 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014457 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011205 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007072 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006644 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009804 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019663 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017302 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021663 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010368 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015426 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011097 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011796 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013507 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009888 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008023 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012110 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008843 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014762 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018529 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009115 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009421 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013247 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008140 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.006321 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422264 11.490384 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.429020947774262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6122 % Double Excitation Contribution (+/-): 0.6786 % / 1.7092 % ||T1||/||T2|| : 6.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.580960 | | 2 3 | 2 1 | 29 | | -0.348555 | | 3 2 | 1 1 | 13 | | 0.580960 | | 3 2 | 2 1 | 14 | | -0.348555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006517 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006517 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007383 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007486 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007486 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007383 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.012893 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.013550 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012454 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013199 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011683 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019011 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013603 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009433 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010113 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014706 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011598 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007385 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008409 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.008936 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023237 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025299 | | 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.006385 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013265 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014735 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007108 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008019 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009702 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006479 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012657 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018993 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.013984 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016734 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017607 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021051 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008913 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010075 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012644 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015071 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009198 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010840 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.007118 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007702 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006373 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006884 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011651 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012880 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007542 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008361 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010147 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008361 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008972 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012574 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008038 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009366 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006618 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007616 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007707 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006618 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007616 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007707 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010728 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021564 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019140 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024865 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011933 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.012893 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013550 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012454 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013199 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008409 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.008936 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023237 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025299 | | 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006385 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013265 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014735 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007108 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008019 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009702 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021564 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019140 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024865 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011683 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019011 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013603 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.007118 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007702 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006373 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006884 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011651 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012880 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007542 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008361 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011933 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010113 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014706 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011598 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007385 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006479 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009433 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018993 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016734 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021051 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010075 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015071 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010840 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010728 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012657 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010147 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008361 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012574 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009366 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013984 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017607 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008972 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008913 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012644 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008038 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197598 Printed all double excitations greater than 0.006181 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.5797459477 Total MP2 energy: -106.8446773599 Total CC2 energy: -106.8479851061 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2135927 | 5.81215 | 46878.188 | 92.91 | | ^1A1 | 2 | 0.2935624 | 7.98824 | 64429.501 | 92.93 | | ^1A1 | 3 | 0.3414176 | 9.29045 | 74932.510 | 92.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2116332 | 5.75883 | 46448.119 | 97.58 | | ^3A1 | 2 | 0.2907249 | 7.91103 | 63806.730 | 97.35 | | ^3A1 | 3 | 0.3405788 | 9.26762 | 74748.407 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2864742 | 7.79536 | 62873.826 | 92.87 | | ^1B1 | 2 | 0.3276620 | 8.91614 | 71913.489 | 93.40 | | ^1B1 | 3 | 0.3677962 | 10.00824 | 80721.937 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2854080 | 7.76635 | 62639.818 | 97.33 | | ^3B1 | 2 | 0.3253123 | 8.85220 | 71397.790 | 97.77 | | ^3B1 | 3 | 0.3664161 | 9.97069 | 80419.038 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2864742 | 7.79536 | 62873.826 | 92.87 | | ^1B2 | 2 | 0.3276620 | 8.91614 | 71913.489 | 93.40 | | ^1B2 | 3 | 0.3677962 | 10.00824 | 80721.937 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2854080 | 7.76635 | 62639.818 | 97.33 | | ^3B2 | 2 | 0.3253123 | 8.85220 | 71397.790 | 97.77 | | ^3B2 | 3 | 0.3664161 | 9.97069 | 80419.038 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3982440 | 10.83677 | 87404.459 | 93.33 | | ^1A2 | 2 | 0.3995462 | 10.87220 | 87690.253 | 93.48 | | ^1A2 | 3 | 0.4267960 | 11.61371 | 93670.894 | 93.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3962025 | 10.78122 | 86956.387 | 97.60 | | ^3A2 | 2 | 0.3993033 | 10.86560 | 87636.953 | 97.49 | | ^3A2 | 3 | 0.4272824 | 11.62694 | 93777.637 | 97.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6343923654 2 ^1A1 -106.5544226945 3 ^1A1 -106.5065674682 1 ^3A1 -106.6363519022 2 ^3A1 -106.5572602508 3 ^3A1 -106.5074063027 1 ^1B1 -106.5615108729 2 ^1B1 -106.5203231373 3 ^1B1 -106.4801888973 1 ^3B1 -106.5625770910 2 ^3B1 -106.5226728365 3 ^3B1 -106.4815690061 1 ^1B2 -106.5615108729 2 ^1B2 -106.5203231373 3 ^1B2 -106.4801888973 1 ^3B2 -106.5625770910 2 ^3B2 -106.5226728365 3 ^3B2 -106.4815690061 1 ^1A2 -106.4497410867 2 ^1A2 -106.4484389133 3 ^1A2 -106.4211891043 1 ^3A2 -106.4517826496 2 ^3A2 -106.4486817638 3 ^3A2 -106.4207027486 Total SCF energy: -106.5797459477 Total RSTAR energy: -106.8479851061 Total CCSD energy: -106.8437271864 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2459249 | 6.69196 | 53974.277 | 95.53 | | ^1A1 | 2 | 0.3290258 | 8.95325 | 72212.818 | 95.64 | | ^1A1 | 3 | 0.3814144 | 10.37881 | 83710.786 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2390888 | 6.50594 | 52473.916 | 98.53 | | ^3A1 | 2 | 0.3234687 | 8.80203 | 70993.163 | 98.51 | | ^3A1 | 3 | 0.3795692 | 10.32860 | 83305.814 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3198998 | 8.70492 | 70209.888 | 95.66 | | ^1B1 | 2 | 0.3522932 | 9.58639 | 77319.424 | 95.52 | | ^1B1 | 3 | 0.4031525 | 10.97034 | 88481.753 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3177729 | 8.64704 | 69743.099 | 98.52 | | ^3B1 | 2 | 0.3471217 | 9.44566 | 76184.414 | 98.61 | | ^3B1 | 3 | 0.4011696 | 10.91638 | 88046.546 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3198998 | 8.70492 | 70209.888 | 95.66 | | ^1B2 | 2 | 0.3522932 | 9.58639 | 77319.424 | 95.52 | | ^1B2 | 3 | 0.4031525 | 10.97034 | 88481.753 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3177729 | 8.64704 | 69743.099 | 98.52 | | ^3B2 | 2 | 0.3471217 | 9.44566 | 76184.414 | 98.61 | | ^3B2 | 3 | 0.4011696 | 10.91638 | 88046.546 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4253122 | 11.57333 | 93345.237 | 95.67 | | ^1A2 | 2 | 0.4268578 | 11.61539 | 93684.462 | 95.84 | | ^1A2 | 3 | 0.4597790 | 12.51122 | 100909.824 | 95.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4216303 | 11.47314 | 92537.160 | 98.63 | | ^3A2 | 2 | 0.4263750 | 11.60225 | 93578.495 | 98.57 | | ^3A2 | 3 | 0.4600462 | 12.51849 | 100968.471 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5978022843 2 ^1A1 -106.5147013729 3 ^1A1 -106.4623127764 1 ^3A1 -106.6046384309 2 ^3A1 -106.5202585318 3 ^3A1 -106.4641579644 1 ^1B1 -106.5238273975 2 ^1B1 -106.4914339676 3 ^1B1 -106.4405746528 1 ^3B1 -106.5259542451 2 ^3B1 -106.4966054514 3 ^3B1 -106.4425576009 1 ^1B2 -106.5238273975 2 ^1B2 -106.4914339676 3 ^1B2 -106.4405746528 1 ^3B2 -106.5259542451 2 ^3B2 -106.4966054514 3 ^3B2 -106.4425576009 1 ^1A2 -106.4184149886 2 ^1A2 -106.4168693660 3 ^1A2 -106.3839481917 1 ^3A2 -106.4220968602 2 ^3A2 -106.4173521880 3 ^3A2 -106.3836809797 Total SCF energy: -106.5797459477 Total RSTAR energy: -106.8437271864 Total CC3 energy: -106.8512847980 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2442441 | 6.64622 | 53605.388 | 92.28 | | ^1A1 | 2 | 0.3280036 | 8.92543 | 71988.466 | 92.53 | | ^1A1 | 3 | 0.3801964 | 10.34567 | 83443.464 | 92.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2393892 | 6.51411 | 52539.864 | 97.45 | | ^3A1 | 2 | 0.3235545 | 8.80437 | 71012.002 | 97.33 | | ^3A1 | 3 | 0.3787628 | 10.30666 | 83128.833 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3193871 | 8.69096 | 70097.357 | 92.61 | | ^1B1 | 2 | 0.3518476 | 9.57426 | 77221.620 | 92.79 | | ^1B1 | 3 | 0.4023218 | 10.94773 | 88299.427 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3175960 | 8.64223 | 69704.256 | 97.38 | | ^3B1 | 2 | 0.3478880 | 9.46652 | 76352.599 | 97.64 | | ^3B1 | 3 | 0.4005714 | 10.90010 | 87915.257 | 97.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3193871 | 8.69096 | 70097.357 | 92.61 | | ^1B2 | 2 | 0.3518476 | 9.57426 | 77221.620 | 92.79 | | ^1B2 | 3 | 0.4023218 | 10.94773 | 88299.427 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3175960 | 8.64223 | 69704.256 | 97.38 | | ^3B2 | 2 | 0.3478880 | 9.46652 | 76352.599 | 97.64 | | ^3B2 | 3 | 0.4005714 | 10.90010 | 87915.257 | 97.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4253714 | 11.57494 | 93358.229 | 93.00 | | ^1A2 | 2 | 0.4269716 | 11.61849 | 93709.428 | 93.17 | | ^1A2 | 3 | 0.4588855 | 12.48691 | 100713.735 | 92.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4222639 | 11.49038 | 92676.202 | 97.61 | | ^3A2 | 2 | 0.4265843 | 11.60795 | 93624.428 | 97.50 | | ^3A2 | 3 | 0.4592512 | 12.49686 | 100793.981 | 97.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6070406745 2 ^1A1 -106.5232812092 3 ^1A1 -106.4710883987 1 ^3A1 -106.6118955613 2 ^3A1 -106.5277303074 3 ^3A1 -106.4725219600 1 ^1B1 -106.5318977350 2 ^1B1 -106.4994372065 3 ^1B1 -106.4489630022 1 ^3B1 -106.5336888370 2 ^3B1 -106.5033967542 3 ^3B1 -106.4507134108 1 ^1B2 -106.5318977350 2 ^1B2 -106.4994372065 3 ^1B2 -106.4489630022 1 ^3B2 -106.5336888370 2 ^3B2 -106.5033967542 3 ^3B2 -106.4507134108 1 ^1A2 -106.4259134056 2 ^1A2 -106.4243132216 3 ^1A2 -106.3923992539 1 ^3A2 -106.4290209478 2 ^3A2 -106.4247005126 3 ^3A2 -106.3920336241 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5747.482 703.279 Date and time (Linux) : Wed Oct 9 17:22:49 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 35 minutes 49 seconds Total wall time used in DALTON: 11 minutes 44 seconds Date and time (Linux) : Wed Oct 9 17:22:49 2019 Host name : nazare062.cluster