************************************************************************ *************** 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 Jan 22 19:10:04 2020 Host name : nazare092.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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 ---------------------------- 17 : 0.00000000 0.00000000 0.05602657 Isotope 1 1 : 0.00000000 0.00000000 -1.94397343 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9439734263 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.097255 0.000000 1.000000 0.000000 IC 1.097255 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 460584.68 MHz ( 15.363451 cm-1) @ Nuclear repulsion energy : 8.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 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 -0.99152167 -2.52019655 -8.40647083 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.06 seconds Total CPU time used in HERMIT: 2.41 seconds Total wall time used in HERMIT: 0.62 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: 9 3 3 1 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 -104.884487 -10.694054 -8.073738 -2.548824 -0.689252 -0.266734 -0.222224 -0.079826 -0.017009 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:10:04 2020 Host name : nazare092.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 18 @ 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 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 0.85 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -459.922885614 1.86D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002778 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.060297451 3.81D-01 -1.37D-01 5 2 2 0 Virial theorem: -V/T = 1.997844 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.068935837 1.00D-01 -8.64D-03 5 2 2 0 Virial theorem: -V/T = 1.999145 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.069839684 2.54D-02 -9.04D-04 5 2 2 0 Virial theorem: -V/T = 1.998828 @ MULPOP H 0.21; Cl -0.21; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.069931103 4.18D-03 -9.14D-05 5 2 2 0 Virial theorem: -V/T = 1.998855 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.069933782 7.14D-04 -2.68D-06 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.069933862 1.76D-04 -7.99D-08 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.069933868 4.68D-05 -5.45D-09 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.069933868 7.96D-06 -3.00D-10 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.069933868 6.90D-07 -5.17D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.069933867876 6.90D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83334437 -10.56711470 -8.03562048 -1.16989499 -0.66962156 0.11983629 0.24411840 0.27660105 0.45369004 0.51260624 0.73076391 0.93750758 1.04418315 1.13246424 1.46950634 1.51823998 1.59358457 1.64742144 2.16704715 2.28803941 2.43169652 2.46879023 2.75920613 3.21418889 3.93346368 2 B1 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524 1.13771663 1.38239580 1.55207840 1.78654994 2.18455660 2.31623089 3.21094543 3.89122131 3.91483302 4.29126922 4.39034474 4.73257834 5.30636810 6.25852154 6.32616373 8.44783016 8.68527946 3 B2 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524 1.13771663 1.38239580 1.55207840 1.78654994 2.18455660 2.31623089 3.21094543 3.89122131 3.91483302 4.29126922 4.39034474 4.73257834 5.30636810 6.25852154 6.32616373 8.44783016 8.68527946 4 A2 0.51260624 1.46950634 1.51823998 2.46879023 3.93346368 4.00626933 4.20581908 4.36686879 7.37262435 8.26189713 8.70847297 E(LUMO) : 0.11983629 au (symmetry 1) - E(HOMO) : -0.48271619 au (symmetry 3) ------------------------------------------ gap : 0.60255248 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.437 0.417 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.069933867876 @ Nuclear repulsion: 8.500000000000 @ Electronic energy: -468.569933867876 @ Final gradient norm: 0.000000689629 Date and time (Linux) : Wed Jan 22 19:10:05 2020 Host name : nazare092.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0023 0.0076 -0.6132 0.7401 0.1834 0.1023 2 H :s -0.0004 -0.0005 -0.0035 0.0412 -0.0425 0.2541 -0.4212 3 H :s -0.0003 -0.0008 -0.0080 0.2338 -0.2137 0.4379 1.9042 4 H :s -0.0000 -0.0011 -0.0021 0.1728 -0.1894 3.2129 -0.1638 5 H :pz 0.0002 0.0003 0.0005 -0.0111 0.0069 0.0460 0.0422 6 H :pz -0.0010 -0.0003 -0.0015 -0.0035 0.0107 -0.1252 -0.3073 7 H :pz -0.0001 0.0002 -0.0016 -0.0071 -0.0135 0.6341 0.1276 11 H :dxx -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986 12 H :dyy -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986 13 H :dzz -0.0001 0.0001 -0.0003 -0.0025 -0.0009 0.1211 -0.1705 14 H :fxxz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098 15 H :fyyz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098 16 H :fzzz 0.0001 0.0001 0.0001 -0.0015 0.0006 0.0274 0.0112 17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0009 0.0040 18 Cl :s -0.0021 1.0051 -0.0024 0.0097 -0.0107 -0.0250 0.0637 19 Cl :s -0.0055 0.0166 0.0065 -0.8825 -0.3780 -0.3014 -0.0037 20 Cl :s -0.0010 -0.0093 0.0010 -0.0288 0.0274 0.5211 -1.2439 21 Cl :s 0.0036 0.0163 0.0017 0.0572 0.0040 0.0661 0.6288 22 Cl :s 0.0013 -0.0013 -0.0021 0.0713 -0.2120 -4.9341 2.5396 23 Cl :pz 0.0032 0.0035 -0.9890 -0.0121 0.0154 -0.1541 -0.3325 24 Cl :pz 0.0105 0.0227 0.0343 0.1729 -0.7890 -0.3422 -1.2955 25 Cl :pz -0.0063 -0.0152 -0.0220 0.0085 -0.0116 0.7965 2.3116 26 Cl :pz -0.0062 -0.0127 -0.0278 -0.0466 0.0341 -0.6268 -5.5439 27 Cl :pz -0.0024 -0.0054 -0.0072 -0.0358 0.0833 1.5186 2.3776 28 Cl :dxx 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670 29 Cl :dyy 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670 30 Cl :dzz 0.0005 -0.0010 0.0008 -0.0195 0.0372 0.0274 0.0201 31 Cl :dxx -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421 32 Cl :dyy -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421 33 Cl :dzz 0.0000 -0.0045 -0.0029 0.0147 -0.0359 -0.0575 -0.1399 34 Cl :dxx 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887 35 Cl :dyy 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887 36 Cl :dzz 0.0001 -0.0013 0.0010 -0.0133 0.0468 0.1592 -0.6618 37 Cl :fxxz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353 38 Cl :fyyz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353 39 Cl :fzzz 0.0002 0.0008 0.0011 0.0017 -0.0020 0.0126 0.0077 40 Cl :fxxz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976 41 Cl :fyyz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976 42 Cl :fzzz 0.0001 0.0002 0.0010 0.0037 -0.0053 0.1978 0.6743 43 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169 44 Cl :g500 0.0000 -0.0012 -0.0001 0.0023 -0.0057 0.0023 -0.0337 45 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157 46 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169 47 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157 Orbital 8 9 10 11 12 13 14 1 H :s 0.1762 0.2373 -0.0000 -0.7340 0.3395 -1.7887 0.5266 2 H :s -0.3492 -0.3345 -0.0000 -0.3852 1.1815 -2.9691 2.0206 3 H :s -0.8936 -2.4040 -0.0000 4.0246 10.1506 -0.7813 18.1558 4 H :s 1.7010 -4.4752 0.0000 -0.1537 -0.8281 0.3950 3.3138 5 H :pz -0.0273 -0.0958 0.0000 -0.5389 -0.2112 0.6797 -0.1798 6 H :pz -0.0357 0.2875 -0.0000 1.7410 1.2694 -3.4668 1.4320 7 H :pz -0.8384 -1.7327 -0.0000 -1.2789 3.8643 -0.5862 8.7182 8 H :dxx -0.0038 -0.0033 -0.0013 -0.0086 0.0038 -0.0159 0.0077 9 H :dyy -0.0038 -0.0033 0.0013 -0.0086 0.0038 -0.0159 0.0077 10 H :dzz -0.0053 -0.0100 -0.0000 -0.0230 0.0145 -0.0513 0.0235 11 H :dxx -0.0625 -0.0638 0.0026 -0.1178 0.1066 -0.5651 0.1455 12 H :dyy -0.0625 -0.0638 -0.0026 -0.1178 0.1066 -0.5651 0.1455 13 H :dzz -0.1494 -0.1408 -0.0000 -0.3461 0.4309 -0.8608 0.8323 14 H :fxxz -0.0127 -0.0305 -0.0005 -0.1938 -0.0722 0.2330 -0.0598 15 H :fyyz -0.0127 -0.0305 0.0005 -0.1938 -0.0722 0.2330 -0.0598 16 H :fzzz -0.0168 -0.0491 0.0000 -0.2191 -0.0576 0.2384 -0.0118 17 Cl :s -0.0121 0.0081 -0.0000 -0.0046 0.0257 -0.0005 -0.0194 18 Cl :s -0.2107 0.1384 0.0000 -0.0859 0.4877 0.0009 -0.3897 19 Cl :s -0.4194 0.0699 0.0000 -0.3234 1.8140 0.0856 -1.5161 20 Cl :s 4.0265 -3.8045 -0.0000 2.5066 -8.5997 -0.7174 11.0176 21 Cl :s 0.5221 1.4496 0.0000 -1.6519 2.0207 4.1498 -22.7048 22 Cl :s -14.1433 16.3192 0.0000 -5.4216 14.6923 -0.2299 -19.1075 23 Cl :pz 0.0131 0.5188 0.0000 -0.0628 -0.0740 -0.8604 -0.1485 24 Cl :pz 0.3481 2.2680 0.0000 -0.0716 0.1846 -2.7764 -0.0540 25 Cl :pz -0.0819 -2.8986 0.0000 0.7922 1.3424 6.5398 1.6360 26 Cl :pz -1.0128 4.1259 -0.0000 -2.5614 2.9657 -19.7574 8.4618 27 Cl :pz 0.8697 -3.9247 0.0000 1.4967 0.6418 1.7751 3.2181 28 Cl :dxx 0.0847 -0.1102 -0.0682 0.1048 -0.2626 0.0347 0.1792 29 Cl :dyy 0.0847 -0.1102 0.0682 0.1048 -0.2626 0.0347 0.1792 30 Cl :dzz 0.1826 -0.0595 0.0000 -0.0909 -0.1979 -0.0709 0.2818 31 Cl :dxx 0.5602 -0.5351 -0.0520 0.2770 -1.0924 -0.2270 1.6644 32 Cl :dyy 0.5602 -0.5351 0.0520 0.2770 -1.0924 -0.2270 1.6644 33 Cl :dzz 0.5771 -0.3766 -0.0000 0.7790 -1.5771 0.4777 0.6490 34 Cl :dxx 2.1422 -2.2031 -0.4876 1.2307 -3.4800 -0.3119 3.1947 35 Cl :dyy 2.1422 -2.2031 0.4876 1.2307 -3.4800 -0.3119 3.1947 36 Cl :dzz 2.6163 -1.1332 0.0000 -0.0157 -5.9233 1.8973 -1.0476 37 Cl :fxxz 0.0030 -0.0239 -0.0006 0.0299 0.0206 0.0746 0.0073 38 Cl :fyyz 0.0030 -0.0239 0.0006 0.0299 0.0206 0.0746 0.0073 39 Cl :fzzz -0.0136 -0.0265 0.0000 -0.0301 0.0491 0.0228 0.0825 40 Cl :fxxz 0.0287 -0.6654 0.0094 0.2936 0.2471 2.1829 0.1246 41 Cl :fyyz 0.0287 -0.6654 -0.0094 0.2936 0.2471 2.1829 0.1246 42 Cl :fzzz -0.0496 -0.7844 0.0000 0.3926 0.6248 1.7255 0.6945 43 Cl :g500 0.0257 -0.0252 0.0083 0.0209 -0.0716 0.0098 0.0536 44 Cl :g500 0.0513 -0.0504 -0.0000 0.0418 -0.1431 0.0197 0.1072 45 Cl :g500 0.0648 -0.0653 0.0063 0.0071 -0.1116 -0.0282 0.1647 46 Cl :g500 0.0257 -0.0252 -0.0083 0.0209 -0.0716 0.0098 0.0536 47 Cl :g500 0.0648 -0.0653 -0.0063 0.0071 -0.1116 -0.0282 0.1647 48 Cl :g500 0.0484 -0.0322 0.0000 -0.0148 -0.0736 0.0184 0.0597 Orbital 15 11 H :dxx -0.0358 12 H :dyy 0.0358 28 Cl :dxx -0.4557 29 Cl :dyy 0.4557 31 Cl :dxx 0.7954 32 Cl :dyy -0.7954 34 Cl :dxx 0.5176 35 Cl :dyy -0.5176 40 Cl :fxxz 0.0433 41 Cl :fyyz -0.0433 43 Cl :g500 -0.1482 45 Cl :g500 -0.1474 46 Cl :g500 0.1482 47 Cl :g500 0.1474 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311 2 H :px -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427 3 H :px -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780 4 H :dxz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098 5 H :dxz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713 6 H :fxxx 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185 7 H :fxyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185 8 H :fxzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182 9 Cl :px 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317 10 Cl :px -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882 11 Cl :px 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545 12 Cl :px 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108 13 Cl :px 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296 14 Cl :dxz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377 15 Cl :dxz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807 16 Cl :dxz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979 17 Cl :fxxx -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047 18 Cl :fxyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047 19 Cl :fxzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005 20 Cl :fxxx -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034 21 Cl :fxyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034 22 Cl :fxzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527 23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384 24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384 25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318 Orbital 8 9 10 11 12 1 H :px -0.0000 0.0398 2.2081 -0.6698 -1.1398 2 H :px 0.0000 -0.3824 -8.5101 2.5735 5.0831 3 H :px 0.0000 -2.6527 1.6025 -0.7008 2.4022 4 H :dxz -0.0000 0.0225 -0.0366 0.0013 -0.1518 5 H :dxz 0.0000 -0.8843 0.2815 -0.1220 2.9111 6 H :fxxx 0.0005 0.0048 0.8278 -0.2459 -0.4018 7 H :fxyy -0.0015 0.0048 0.8278 -0.2459 -0.4018 8 H :fxzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890 9 Cl :px 0.0000 0.0508 0.1718 1.0211 1.0163 10 Cl :px 0.0000 0.0762 0.9390 4.6643 3.3071 11 Cl :px -0.0000 -0.5415 -2.2297 -11.4337 -4.0229 12 Cl :px -0.0000 2.7235 6.3150 30.7861 1.8491 13 Cl :px -0.0000 0.2424 -0.8203 -2.6274 -1.1795 14 Cl :dxz -0.0000 0.2736 -0.4331 0.1679 0.5619 15 Cl :dxz 0.0000 -0.6275 0.7170 -0.3370 -0.0749 16 Cl :dxz -0.0000 -1.9644 0.1686 -0.1936 1.6166 17 Cl :fxxx 0.0217 0.0012 -0.0248 -0.1867 -0.0203 18 Cl :fxyy -0.0650 0.0012 -0.0248 -0.1867 -0.0203 19 Cl :fxzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242 20 Cl :fxxx -0.2168 -0.4107 -0.9698 -4.1637 -0.4478 21 Cl :fxyy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478 22 Cl :fxzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356 23 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461 24 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461 25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311 2 H :py -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427 3 H :py -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780 4 H :dyz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098 5 H :dyz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713 6 H :fxxy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185 7 H :fyyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185 8 H :fyzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182 9 Cl :py 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317 10 Cl :py -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882 11 Cl :py 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545 12 Cl :py 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108 13 Cl :py 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296 14 Cl :dyz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377 15 Cl :dyz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807 16 Cl :dyz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979 17 Cl :fxxy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047 18 Cl :fyyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047 19 Cl :fyzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005 20 Cl :fxxy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034 21 Cl :fyyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034 22 Cl :fyzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527 23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384 24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384 25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318 Orbital 8 9 10 11 12 1 H :py -0.0000 0.0398 2.2081 -0.6698 -1.1398 2 H :py 0.0000 -0.3824 -8.5101 2.5735 5.0831 3 H :py 0.0000 -2.6527 1.6025 -0.7008 2.4022 4 H :dyz -0.0000 0.0225 -0.0366 0.0013 -0.1518 5 H :dyz 0.0000 -0.8843 0.2815 -0.1220 2.9111 6 H :fxxy -0.0015 0.0048 0.8278 -0.2459 -0.4018 7 H :fyyy 0.0005 0.0048 0.8278 -0.2459 -0.4018 8 H :fyzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890 9 Cl :py 0.0000 0.0508 0.1718 1.0211 1.0163 10 Cl :py 0.0000 0.0762 0.9390 4.6643 3.3071 11 Cl :py -0.0000 -0.5415 -2.2297 -11.4337 -4.0229 12 Cl :py -0.0000 2.7235 6.3150 30.7861 1.8491 13 Cl :py -0.0000 0.2424 -0.8203 -2.6274 -1.1795 14 Cl :dyz -0.0000 0.2736 -0.4331 0.1679 0.5619 15 Cl :dyz 0.0000 -0.6275 0.7170 -0.3370 -0.0749 16 Cl :dyz -0.0000 -1.9644 0.1686 -0.1936 1.6166 17 Cl :fxxy -0.0650 0.0012 -0.0248 -0.1867 -0.0203 18 Cl :fyyy 0.0217 0.0012 -0.0248 -0.1867 -0.0203 19 Cl :fyzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242 20 Cl :fxxy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478 21 Cl :fyyy -0.2168 -0.4107 -0.9698 -4.1637 -0.4478 22 Cl :fyzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356 23 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461 24 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461 25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0026 0.0106 -0.0225 -0.1509 0.0000 -0.0026 -0.0679 2 H :dxy -0.0052 -0.0717 0.1077 1.3750 0.0000 0.0084 0.2352 3 H :fxyz 0.0009 0.0032 -0.0248 0.0203 0.0000 -0.0108 -0.1098 4 Cl :dxy 0.1363 -0.9114 -0.1204 -0.1158 0.0000 -0.3724 0.0501 5 Cl :dxy 0.1040 1.5908 0.1961 0.1967 -0.0000 -2.4765 0.1669 6 Cl :dxy 0.9753 1.0352 0.0795 -0.3141 0.0000 -0.6117 -0.0149 7 Cl :fxyz 0.0012 -0.0026 0.0960 -0.0431 0.0000 0.0355 1.0741 8 Cl :fxyz -0.0188 0.0865 -0.9973 0.8055 -0.0000 -0.0154 -0.4951 9 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 -0.2887 0.4420 0.0162 10 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 0.2887 0.4420 0.0162 11 Cl :g500 -0.0126 -0.2947 -0.0299 -0.0404 0.0000 0.3427 -0.3112 Orbital 8 9 10 1 H :dxy 0.0297 0.1300 -1.2578 2 H :dxy -0.7366 0.6503 0.8637 3 H :fxyz -0.0685 1.2961 0.2181 4 Cl :dxy -0.0045 -0.2266 0.0460 5 Cl :dxy -0.3610 0.7103 -0.2318 6 Cl :dxy 0.1015 -0.0301 -0.1531 7 Cl :fxyz 0.5809 0.5049 -0.0616 8 Cl :fxyz -0.7140 0.3036 0.2872 9 Cl :g500 -0.0489 -0.0459 0.0233 10 Cl :g500 -0.0489 -0.0459 0.0233 11 Cl :g500 0.7645 -0.6075 -0.0221 Total CPU time used in SIRIUS : 1.52 seconds Total wall time used in SIRIUS : 0.44 seconds Date and time (Linux) : Wed Jan 22 19:10:05 2020 Host name : nazare092.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4259358647897784 Iter. 1: Coupled cluster CC2 energy : -460.4259019126466796 Iter. 2: Coupled cluster CC2 energy : -460.4270444354783081 Iter. 3: Coupled cluster CC2 energy : -460.4271189883554030 Iter. 4: Coupled cluster CC2 energy : -460.4270754525121561 Iter. 5: Coupled cluster CC2 energy : -460.4270776895118047 Iter. 6: Coupled cluster CC2 energy : -460.4270788695737338 Iter. 7: Coupled cluster CC2 energy : -460.4270786632642967 Iter. 8: Coupled cluster CC2 energy : -460.4270786133077991 Iter. 9: Coupled cluster CC2 energy : -460.4270786222605238 CC2 energy converged to within 0.10D-07 is -460.427078622261 Final 2-norm of the CC vector function: 3.05515572D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0699338679 Total MP2 energy: -460.4259358648 Total CC2 energy: -460.4270786223 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5197159530 14.1421904780 2 0.5234144028 14.2428304160 3 0.5661252153 15.4050507432 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.907362669228405 @@ 1 2 -459.903664219447649 @@ 1 3 -459.860953407005638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5740 % Double Excitation Contribution : 2.4260 % ||T1||/||T2|| : 6.3420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.694996 | | 3 3 | 1 2 | 285 | | -0.694996 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047920 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.031151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5622 % Double Excitation Contribution : 3.4378 % ||T1||/||T2|| : 5.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.911896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041865 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038829 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.049738 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038829 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.049738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9172 Printed all single excitations greater than 0.196532 Printed all double excitations greater than 0.037083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5400 % Double Excitation Contribution : 2.4600 % ||T1||/||T2|| : 6.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.693395 | | 3 3 | 2 2 | 286 | | 0.693395 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.009182 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.007969 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013277 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.007684 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.008343 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008595 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008366 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011748 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008295 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008277 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.012852 | | 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.007148 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.007926 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008667 | | 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.006676 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.009182 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.007969 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013277 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.007684 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.008343 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008595 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008366 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011748 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008295 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008277 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.012852 | | 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.007148 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.007926 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008667 | | 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.006676 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.022666 | | 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.006800 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014875 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.009351 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024852 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.013773 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.007702 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.018431 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.006361 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.011152 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.017503 | | 3 2 3 2 | 5 1 2 2 | 289 239 | 41855 | -0.006291 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.017503 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009336 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009336 | | 3 2 3 2 | 1 5 2 2 | 285 243 | 40713 | 0.006291 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.022666 | | 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.006800 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014875 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.009351 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024852 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.013773 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.007702 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.018431 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.006361 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.011152 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.007776 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.024550 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.010245 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.009418 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.008787 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009340 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.010963 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.015312 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.007249 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009143 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008398 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009497 | | 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | 0.006530 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.026723 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012387 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.013191 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016153 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007446 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009099 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.013386 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.018285 | | 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | 0.006914 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018766 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.007776 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.024550 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.010245 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.009418 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.026723 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012387 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.013191 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016153 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.008787 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009340 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.010963 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.015312 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.007249 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009143 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008398 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009497 | | 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | -0.006530 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018766 | | 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | -0.006914 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007446 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009099 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.013386 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.018285 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014106 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007875 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.007913 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009160 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014106 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007875 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.007913 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009160 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.012716 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.008880 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.008880 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.012716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.006274 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4808459397 13.0844836121 2 0.4884713192 13.2919807436 3 0.5074738465 13.8090658148 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.946232682520019 @@ 1 2 -459.938607303013896 @@ 1 3 -459.919604775717062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2538 % Double Excitation Contribution (+/-): 0.2268 % / 0.5194 % ||T1||/||T2|| : 11.5328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.667289 | | 1 1 | 2 5 | 174 | | 0.291859 | | 1 1 | 3 5 | 175 | | 0.278166 | | 1 1 | 4 5 | 176 | | 0.302132 | | 2 2 | 1 2 | 239 | | -0.274707 | | 2 2 | 2 2 | 240 | | 0.251640 | | 3 3 | 1 2 | 285 | | -0.274707 | | 3 3 | 2 2 | 286 | | 0.251640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004827 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.008156 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.003767 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.007398 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.012887 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010661 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008209 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.004289 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.003894 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.003525 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006775 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.004590 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.003565 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005618 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004037 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.005650 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005170 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004772 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006936 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009358 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007799 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.006180 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.006613 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003690 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.003677 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005947 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.003811 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007833 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.014255 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004432 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005158 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003813 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006436 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004581 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005401 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006672 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.012546 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016993 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003884 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008741 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007581 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007759 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.006955 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005005 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004641 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005111 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.003469 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003595 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004222 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.006334 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004488 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003947 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003646 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007833 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.014255 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004432 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005158 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003813 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006436 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004581 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005401 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006672 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.012546 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016993 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003884 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008741 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007581 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007759 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.006955 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005005 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004641 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005111 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003469 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003595 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.004222 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.006334 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004488 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003947 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003646 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.004529 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.004757 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.011830 | | 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004036 | | 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004036 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.004529 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.004757 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003564 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003832 | | 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | -0.004442 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005134 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004675 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003537 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.004165 | | 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | 0.004442 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.004675 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.004222 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.004165 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005895 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.003834 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005895 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.003834 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.003615 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.003615 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003564 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003832 | | 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | 0.004442 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.004675 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.004222 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.004165 | | 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | 0.004442 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005134 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004675 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003537 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.004165 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005895 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.003834 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005895 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.003834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.003455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3334 % Double Excitation Contribution (+/-): 0.2635 % / 0.4032 % ||T1||/||T2|| : 12.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.203393 | | 1 1 | 3 5 | 175 | | 0.203628 | | 2 2 | 1 2 | 239 | | 0.633183 | | 3 3 | 1 2 | 285 | | 0.633183 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2109 % Double Excitation Contribution (+/-): 0.2000 % / 0.5891 % ||T1||/||T2|| : 11.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.698273 | | 3 3 | 1 2 | 285 | | 0.698273 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017767 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3541214282 9.6361342386 2 0.4359443496 11.8626491900 3 0.4852220434 13.2035634513 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.072957194103424 @@ 2 2 -459.991134272703221 @@ 2 3 -459.941856578814964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8357 % Double Excitation Contribution : 3.1643 % ||T1||/||T2|| : 5.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.940608 | | 1 2 | 4 2 | 162 | | 0.224529 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.066906 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2214 % Double Excitation Contribution : 2.7786 % ||T1||/||T2|| : 5.9152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.199070 | | 1 2 | 2 2 | 160 | | 0.584479 | | 1 2 | 3 2 | 161 | | 0.726463 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.042442 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.033767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8922 % Double Excitation Contribution : 3.1078 % ||T1||/||T2|| : 5.5836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.763035 | | 1 2 | 3 2 | 161 | | -0.606765 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046366 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.048295 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042136 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.056016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035258 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3379905174 9.1971898274 2 0.4046376082 11.0107494238 3 0.4769347703 12.9780552767 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.089088104894699 @@ 2 2 -460.022441014013907 @@ 2 3 -459.950143851996927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0890 % Double Excitation Contribution (+/-): 0.2446 % / 0.6664 % ||T1||/||T2|| : 10.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.897346 | | 1 2 | 2 2 | 160 | | 0.242004 | | 1 2 | 4 2 | 162 | | 0.293621 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.028410 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020337 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.023986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.1878 % / 0.5376 % ||T1||/||T2|| : 11.6985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.335678 | | 1 2 | 2 2 | 160 | | 0.483084 | | 1 2 | 3 2 | 161 | | 0.761635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004014 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004032 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.003568 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.003918 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004159 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004592 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003641 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006169 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005530 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009387 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004917 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003421 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005381 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.003816 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004987 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.005608 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.003671 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.008388 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.006565 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004208 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.006314 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.003602 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.004778 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006641 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009527 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004289 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.003738 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005076 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.010771 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010070 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005350 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.003419 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005721 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004494 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004600 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012402 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006837 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006027 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003951 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004116 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.006884 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.004061 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005163 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.003728 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.003575 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005660 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.003491 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.003566 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004637 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004165 | | 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004165 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004084 | | 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.003484 | | 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003573 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005832 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005907 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006870 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.003956 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005824 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.013090 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006374 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006348 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.010129 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.013505 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005940 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006947 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005746 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006234 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.008201 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.005204 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005560 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.008483 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004033 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007353 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004178 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004716 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006199 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013335 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004177 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004785 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007519 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003951 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.005913 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004160 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.007403 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006271 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.011718 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004465 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.003618 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006400 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005064 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003858 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004360 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | 0.003648 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004697 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.003811 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.010971 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.003455 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.003960 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.004723 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004251 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004615 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004754 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004436 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006225 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003787 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004692 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.005913 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004160 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.007403 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006271 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.011718 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.003618 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006400 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.003956 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005824 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005660 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004157 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.003491 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004495 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004178 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004465 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004993 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003476 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003465 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003637 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003951 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.003994 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005422 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004386 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004305 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.003770 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.003407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.2481 % / 0.6839 % ||T1||/||T2|| : 10.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.813254 | | 1 2 | 3 2 | 161 | | -0.548542 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021403 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023980 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019308 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3541214282 9.6361342386 2 0.4359443496 11.8626491900 3 0.4852220434 13.2035634513 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.072957194103367 @@ 3 2 -459.991134272703164 @@ 3 3 -459.941856578814964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8357 % Double Excitation Contribution : 3.1643 % ||T1||/||T2|| : 5.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.940608 | | 1 3 | 4 2 | 184 | | 0.224529 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.066906 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2214 % Double Excitation Contribution : 2.7786 % ||T1||/||T2|| : 5.9152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.199070 | | 1 3 | 2 2 | 182 | | 0.584479 | | 1 3 | 3 2 | 183 | | 0.726463 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.033767 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.042442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8922 % Double Excitation Contribution : 3.1078 % ||T1||/||T2|| : 5.5836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.763035 | | 1 3 | 3 2 | 183 | | -0.606765 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046366 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.056016 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042136 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.048295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035258 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3379905174 9.1971898274 2 0.4046376082 11.0107494238 3 0.4769347703 12.9780552767 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.089088104894699 @@ 3 2 -460.022441014013850 @@ 3 3 -459.950143851996870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0890 % Double Excitation Contribution (+/-): 0.2446 % / 0.6664 % ||T1||/||T2|| : 10.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.897346 | | 1 3 | 2 2 | 182 | | 0.242004 | | 1 3 | 4 2 | 184 | | 0.293621 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.028410 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.023986 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.1878 % / 0.5376 % ||T1||/||T2|| : 11.6985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.335678 | | 1 3 | 2 2 | 182 | | 0.483084 | | 1 3 | 3 2 | 183 | | 0.761635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004014 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004032 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.003568 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.003918 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.005913 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004160 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.007403 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006271 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.011718 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.003618 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006400 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.003956 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005824 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004159 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004592 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003641 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006169 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005530 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009387 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004917 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003421 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005381 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004157 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004495 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.003816 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004987 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.013090 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006374 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006348 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009527 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004289 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005076 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.010971 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.003455 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.003960 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.004723 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.008483 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004033 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007353 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004178 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004716 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.010771 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010070 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005350 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.003419 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005721 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004494 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004600 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.003618 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006400 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004251 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004615 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.003566 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004637 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004165 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004754 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004436 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006225 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003787 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004692 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006870 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.005608 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.003671 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.008388 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.006565 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004208 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.003728 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.003575 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.013505 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006947 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006234 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.006314 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.003602 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.004778 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.008201 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.005204 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005560 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013335 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007519 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003951 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012402 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006837 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006027 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003951 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004116 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.006884 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.004061 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005163 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.005913 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004160 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.007403 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006271 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.011718 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004465 | | 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003858 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | 0.003648 | | 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004165 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004084 | | 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.003484 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004697 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.003811 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005832 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.003956 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005824 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004178 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004465 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003951 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.010129 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006641 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006199 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005660 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005422 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005064 | | 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003573 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004177 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.003491 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004386 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004993 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003465 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005660 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.003491 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004305 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005940 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003476 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004360 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005907 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.003770 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005746 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.003738 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004785 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003637 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003951 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.003994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.003407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.2481 % / 0.6839 % ||T1||/||T2|| : 10.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.813254 | | 1 3 | 3 2 | 183 | | -0.548542 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023980 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028507 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019308 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5197159493 14.1421903752 2 0.5233232108 14.2403489558 3 0.5621389433 15.2965787661 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.907362673006389 @@ 4 2 -459.903755411433224 @@ 4 3 -459.864939678937446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0646 % Double Excitation Contribution : 2.9354 % ||T1||/||T2|| : 5.7504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693177 | | 3 2 | 1 2 | 79 | | 0.693182 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050708 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044879 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044879 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2135 % Double Excitation Contribution : 2.7865 % ||T1||/||T2|| : 5.9065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693334 | | 3 2 | 1 2 | 79 | | -0.693332 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042344 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042344 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042344 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5184 % Double Excitation Contribution : 2.4816 % ||T1||/||T2|| : 6.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692374 | | 3 2 | 2 2 | 80 | | -0.692363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007526 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007526 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010230 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009414 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010230 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009414 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008822 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009425 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.010883 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.026839 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.007331 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012451 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026839 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012452 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008354 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013189 | | 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006508 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016087 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.013190 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016087 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026839 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.013190 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012452 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016087 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008822 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008356 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009425 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.010882 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.026839 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013191 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.007332 | | 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006509 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012452 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016087 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013319 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007632 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007631 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013319 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007631 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013319 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013319 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007632 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.009132 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008134 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.008056 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.007884 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007832 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008523 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009132 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006597 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.008222 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011611 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012702 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016294 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010407 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007724 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012691 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007117 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011404 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014066 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007869 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.007884 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.024394 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008065 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010564 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011874 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012691 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008465 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008599 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008348 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007201 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014064 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007869 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.007885 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.009132 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009031 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.007906 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013110 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014065 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007573 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007869 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015508 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008065 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010212 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012691 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010810 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009037 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.006837 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012691 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008134 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.008057 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007885 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007832 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008522 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009132 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006597 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010564 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011874 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012691 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008465 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.008223 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011611 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012701 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010810 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009037 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.006838 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012691 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012691 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011404 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015508 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008066 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008599 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008348 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007117 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009031 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.007906 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013110 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014065 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007573 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007869 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010211 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012691 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.024394 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008066 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016294 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010407 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007725 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.006301 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5074737772 13.8090639292 2 0.5244664083 14.2714569415 3 0.5362438194 14.5919366001 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.919604845010895 @@ 4 2 -459.902612213959230 @@ 4 3 -459.890834802852567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2109 % Double Excitation Contribution (+/-): 0.2000 % / 0.5891 % ||T1||/||T2|| : 11.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.698272 | | 3 2 | 1 2 | 79 | | 0.698273 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019647 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0960 % Double Excitation Contribution (+/-): 0.2076 % / 0.6964 % ||T1||/||T2|| : 10.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.700023 | | 3 2 | 1 2 | 79 | | 0.700024 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024363 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3927 % Double Excitation Contribution (+/-): 0.1426 % / 0.4647 % ||T1||/||T2|| : 12.7933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.693859 | | 3 2 | 2 2 | 80 | | 0.693851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003643 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003643 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005032 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004599 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005033 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004599 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003497 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004099 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007455 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004451 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005087 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012521 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006048 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004513 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004701 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003601 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005715 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007318 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005087 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012521 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003601 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005715 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006049 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007318 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003497 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004099 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007455 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004513 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004702 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004451 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003502 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005031 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003614 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004869 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003613 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003815 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006607 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003776 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004869 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006820 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006607 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003502 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004676 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003776 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005032 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006848 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.003899 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005377 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.003836 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003882 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003843 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004038 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004166 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | 0.003291 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004515 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003211 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.003905 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004399 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005498 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003898 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006056 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006346 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005140 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003858 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003213 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004335 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012015 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003318 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003774 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005467 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004372 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003686 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004254 | | 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003221 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003218 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004120 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003566 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006310 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003414 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004355 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003873 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006364 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006068 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006953 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003673 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003913 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007475 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003331 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004240 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004113 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004963 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006287 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004924 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003656 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006847 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.003899 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005376 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.003835 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003881 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003843 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004038 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004166 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | -0.003291 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004516 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003212 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003774 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005467 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004373 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.003904 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004399 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005498 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003899 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006056 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004924 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003657 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004335 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006311 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007477 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003330 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003686 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 | | 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003221 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003219 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004120 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003213 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004354 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003873 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006365 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006068 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006953 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003673 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003913 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004963 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006288 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012017 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003318 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004239 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006345 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004113 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003414 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005140 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003858 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.003117 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4270786222605238 Iter. 1: Coupled cluster CCSD energy : -460.4364172440908192 Iter. 2: Coupled cluster CCSD energy : -460.4407462400271811 Iter. 3: Coupled cluster CCSD energy : -460.4406994885364384 Iter. 4: Coupled cluster CCSD energy : -460.4406747542746530 Iter. 5: Coupled cluster CCSD energy : -460.4406827827027087 Iter. 6: Coupled cluster CCSD energy : -460.4406823668482502 Iter. 7: Coupled cluster CCSD energy : -460.4406822179356027 Iter. 8: Coupled cluster CCSD energy : -460.4406822941220412 Iter. 9: Coupled cluster CCSD energy : -460.4406822828119061 Iter. 10: Coupled cluster CCSD energy : -460.4406822789349576 CCSD energy converged to within 0.10D-07 is -460.440682278935 Final 2-norm of the CC vector function: 1.98398101D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0699338679 Total RSTAR energy: -460.4270786223 Total CCSD energy: -460.4406822789 +--------------------------------------------+ ! 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: 108415 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 0.5166997059 14.0601142173 2 0.5198350341 14.1454308389 3 0.5612095603 15.2712889680 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.923982573076273 @@ 1 2 -459.920847244827883 @@ 1 3 -459.879472718621003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7339 % Double Excitation Contribution : 3.2661 % ||T1||/||T2|| : 5.4422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.691657 | | 3 3 | 1 2 | 285 | | -0.691657 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053625 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4229 % Double Excitation Contribution : 4.5771 % ||T1||/||T2|| : 4.5660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.904317 | | 1 1 | 4 5 | 176 | | 0.203869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.047206 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.048236 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.048236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5223 % Double Excitation Contribution : 3.4777 % ||T1||/||T2|| : 5.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.689483 | | 3 3 | 2 2 | 286 | | 0.689483 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.011632 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.010079 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.017021 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009041 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.009109 | | 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.007510 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008806 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011843 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008845 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.007682 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014271 | | 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.007833 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010495 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009039 | | 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.007819 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.011632 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.010079 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.017021 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009041 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.009109 | | 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.007510 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008806 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011843 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008845 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.007682 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014271 | | 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.007833 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010495 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009039 | | 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.007819 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.028121 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015314 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.009107 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.028000 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.016087 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009466 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.022709 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012032 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019533 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019533 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009544 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009544 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.028121 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015314 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.009107 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.028000 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.016087 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009466 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.022709 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012032 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008126 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.029110 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012853 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008822 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.012286 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009413 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.008641 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010917 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.010983 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.015080 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016784 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009145 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011157 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010434 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.010243 | | 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008287 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.030915 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015809 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015688 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019431 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009120 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.008190 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010231 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015248 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022149 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022117 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008126 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.029110 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012853 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008822 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.012286 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009413 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.030915 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015809 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015688 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019431 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.008641 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010917 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.010983 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.015080 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016784 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009145 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011157 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010434 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.010243 | | 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008287 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022117 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009120 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.008190 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010231 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015248 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022149 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.019967 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011882 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012361 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012897 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.019967 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011882 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012361 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012897 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008321 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017281 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008614 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008614 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012204 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012204 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008321 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196492 Printed all double excitations greater than 0.007459 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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 0.4773171396 12.9884600747 2 0.4866919723 13.2435622512 3 0.5053714068 13.7518555205 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.963365139371660 @@ 1 2 -459.953990306597802 @@ 1 3 -459.935310872086120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.2325 % / 0.7724 % ||T1||/||T2|| : 9.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.687429 | | 1 1 | 2 5 | 174 | | 0.298443 | | 1 1 | 3 5 | 175 | | 0.304618 | | 1 1 | 4 5 | 176 | | 0.320704 | | 2 2 | 1 2 | 239 | | -0.200565 | | 2 2 | 2 2 | 240 | | 0.261668 | | 3 3 | 1 2 | 285 | | -0.200565 | | 3 3 | 2 2 | 286 | | 0.261668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004583 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.008923 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.008222 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.014854 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010340 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010360 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005235 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004912 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004359 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006957 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005887 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.007239 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.005769 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004097 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.007929 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004592 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006583 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005641 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007274 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010954 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008517 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.006873 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008199 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004027 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004540 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004590 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007274 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004430 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.006936 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.015478 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004884 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006842 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007987 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004678 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007093 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004036 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008932 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013586 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017110 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011722 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007737 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008562 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.006934 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005289 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004391 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005331 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005570 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004635 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.006889 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004428 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.006936 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.015478 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004884 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006842 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007987 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004678 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007093 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004036 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008932 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013586 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017110 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011722 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007737 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008562 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.006934 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005289 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004391 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005331 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005570 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.004635 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.006889 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004428 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.005962 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009747 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.005962 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004211 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004542 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007158 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004132 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004679 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.005595 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.004730 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004826 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006008 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004126 | | 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004156 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005212 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.004558 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.005595 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.004635 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.004558 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009394 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004214 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004174 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004638 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005407 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009394 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004174 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004638 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005407 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.004194 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.004194 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004211 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004542 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.005595 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.004635 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.004558 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007158 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004132 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004679 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.005595 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.004730 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004826 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006008 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004126 | | 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004156 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005212 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.004558 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009394 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005407 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004174 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004638 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009394 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004214 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004174 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004638 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.004010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2058 % Double Excitation Contribution (+/-): 0.2904 % / 0.5038 % ||T1||/||T2|| : 11.1763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.656025 | | 3 3 | 1 2 | 285 | | 0.656025 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.030959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0348 % Double Excitation Contribution (+/-): 0.1824 % / 0.7828 % ||T1||/||T2|| : 10.1295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.697162 | | 3 3 | 1 2 | 285 | | 0.697162 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019649 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3531551600 9.6098407437 2 0.4323420949 11.7646268545 3 0.4829088405 13.1406179973 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.087527118963180 @@ 2 2 -460.008340184033955 @@ 2 3 -459.957773438433037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1408 % Double Excitation Contribution : 3.8592 % ||T1||/||T2|| : 4.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.932081 | | 1 2 | 4 2 | 162 | | 0.232292 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.069126 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.050649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2235 % Double Excitation Contribution : 3.7765 % ||T1||/||T2|| : 5.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.214217 | | 1 2 | 2 2 | 160 | | 0.563901 | | 1 2 | 3 2 | 161 | | 0.730813 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.051512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0491 % Double Excitation Contribution : 3.9509 % ||T1||/||T2|| : 4.9306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.769056 | | 1 2 | 3 2 | 161 | | -0.590671 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.047293 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052620 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044551 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.061003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039754 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3367324580 9.1629562900 2 0.4020041346 10.9390889601 3 0.4750198157 12.9259467132 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.103949820955620 @@ 2 2 -460.038678144353412 @@ 2 3 -459.965662463204410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9441 % Double Excitation Contribution (+/-): 0.2182 % / 0.8378 % ||T1||/||T2|| : 9.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.888830 | | 1 2 | 2 2 | 160 | | 0.252259 | | 1 2 | 4 2 | 162 | | 0.301178 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.029996 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.023508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0893 % Double Excitation Contribution (+/-): 0.1797 % / 0.7309 % ||T1||/||T2|| : 10.4312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.349079 | | 1 2 | 2 2 | 160 | | 0.470274 | | 1 2 | 3 2 | 161 | | 0.763500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005178 | | 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003892 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004932 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004280 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004057 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004504 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004182 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004311 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.003977 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004621 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006921 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005014 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010675 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004226 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006677 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004170 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006628 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004319 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004027 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006124 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.005317 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004056 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.008389 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.006744 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004329 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.007418 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005937 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.005743 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009402 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004317 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005180 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.010190 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.009109 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006245 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004570 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007754 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004815 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004538 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005780 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.015377 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008467 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007022 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005607 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005340 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.006659 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005415 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003861 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004199 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006670 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005546 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004739 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004149 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006119 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006007 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007042 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005057 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007633 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.013728 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006018 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007230 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009829 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014206 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005571 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007017 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005675 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006924 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.008729 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.005826 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006100 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.010418 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009782 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006075 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005787 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004307 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005680 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015250 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004190 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004269 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008375 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005607 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006347 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.003981 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008457 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006022 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013759 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006101 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004310 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007985 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004747 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004437 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004730 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.003915 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.012102 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004428 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005264 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004486 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004585 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004612 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004700 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006033 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003921 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005596 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006347 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.003981 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008457 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006022 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013759 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004310 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007985 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005057 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007633 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006670 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004807 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005054 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.003922 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006075 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006101 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004307 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004570 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005541 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004354 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004347 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005607 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004618 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006149 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004386 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004943 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004804 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004287 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.003817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8959 % Double Excitation Contribution (+/-): 0.2269 % / 0.8771 % ||T1||/||T2|| : 9.4643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.816462 | | 1 2 | 3 2 | 161 | | -0.540458 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021038 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024959 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021015 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3531551600 9.6098407437 2 0.4323420949 11.7646268545 3 0.4829088405 13.1406179973 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.087527118962669 @@ 3 2 -460.008340184033386 @@ 3 3 -459.957773438432469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1408 % Double Excitation Contribution : 3.8592 % ||T1||/||T2|| : 4.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.932081 | | 1 3 | 4 2 | 184 | | 0.232292 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.069126 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.050649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2235 % Double Excitation Contribution : 3.7765 % ||T1||/||T2|| : 5.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.214217 | | 1 3 | 2 2 | 182 | | 0.563901 | | 1 3 | 3 2 | 183 | | 0.730813 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.051512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0491 % Double Excitation Contribution : 3.9509 % ||T1||/||T2|| : 4.9306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.769056 | | 1 3 | 3 2 | 183 | | -0.590671 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.047293 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.061003 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044551 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039754 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3367324580 9.1629562901 2 0.4020041346 10.9390889601 3 0.4750198157 12.9259467132 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.103949820954995 @@ 3 2 -460.038678144352843 @@ 3 3 -459.965662463203842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9441 % Double Excitation Contribution (+/-): 0.2182 % / 0.8378 % ||T1||/||T2|| : 9.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.888830 | | 1 3 | 2 2 | 182 | | 0.252259 | | 1 3 | 4 2 | 184 | | 0.301178 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.029996 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.023508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0893 % Double Excitation Contribution (+/-): 0.1797 % / 0.7309 % ||T1||/||T2|| : 10.4312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.349079 | | 1 3 | 2 2 | 182 | | 0.470274 | | 1 3 | 3 2 | 183 | | 0.763500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005178 | | 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003892 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004932 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004280 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004057 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004504 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004182 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006347 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.003981 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008457 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006022 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013759 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004310 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007985 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005057 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007633 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004311 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004621 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.003977 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006921 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005014 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010675 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004226 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006677 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004170 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006628 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004807 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005054 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.003922 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004319 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004027 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006124 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.013728 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006018 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007230 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009402 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004317 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005180 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.012102 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004428 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005264 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.010418 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009782 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006075 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005787 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004307 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.010190 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.009109 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006245 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004570 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007754 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004815 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004538 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005780 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004310 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007985 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004486 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004585 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005546 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004739 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004612 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004700 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006033 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003921 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005596 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007042 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.005317 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004056 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.008389 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.006744 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004329 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004199 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014206 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007017 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006924 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.007418 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005937 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.008729 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.005826 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006100 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015250 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008375 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005607 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.015377 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008467 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007022 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005607 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005340 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.006659 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005415 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003861 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006347 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.003981 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008457 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006022 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013759 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006101 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004149 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004730 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006119 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005057 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007633 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.003915 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006075 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006101 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004307 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004570 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005607 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009829 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.005743 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005680 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006670 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006149 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004747 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004386 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004190 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004943 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005541 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006670 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004804 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005571 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004354 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004437 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006007 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004287 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005675 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004269 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004347 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005607 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.003817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8959 % Double Excitation Contribution (+/-): 0.2269 % / 0.8771 % ||T1||/||T2|| : 9.4643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.816462 | | 1 3 | 3 2 | 183 | | -0.540458 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024959 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030930 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021015 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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 0.5166995919 14.0601111152 2 0.5202911404 14.1578421224 3 0.5561653153 15.1340280776 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.923982687077853 @@ 4 2 -459.920391138536274 @@ 4 3 -459.884516963683211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1015 % Double Excitation Contribution : 3.8985 % ||T1||/||T2|| : 4.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689392 | | 3 2 | 1 2 | 79 | | 0.689392 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058243 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048657 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048657 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3011 % Double Excitation Contribution : 3.6989 % ||T1||/||T2|| : 5.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689729 | | 3 2 | 1 2 | 79 | | -0.689729 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045930 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045930 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045930 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3312 % Double Excitation Contribution : 3.6688 % ||T1||/||T2|| : 5.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.687658 | | 3 2 | 2 2 | 80 | | -0.687659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009589 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010947 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009589 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010947 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008271 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.010859 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011142 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.014740 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032033 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009224 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016179 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032033 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016179 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.010565 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017191 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008279 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019597 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017191 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019597 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032033 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017191 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016179 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019597 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008271 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.010859 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.010565 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011142 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.014740 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032033 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017191 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009224 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008279 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016179 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019597 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007755 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009406 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015294 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007755 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007755 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009406 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009406 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007755 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009406 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015294 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015294 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015294 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012294 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.007847 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012752 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010409 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008500 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012294 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.007737 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.009059 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012018 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014283 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017424 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010476 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008015 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017905 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012884 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020381 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012026 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012752 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008881 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032061 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014290 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014250 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017905 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012301 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008427 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008974 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008012 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020381 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012026 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012752 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012294 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011561 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.010511 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017186 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020381 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008990 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012026 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016253 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010246 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017905 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009157 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017905 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008881 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.007847 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012752 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010409 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008500 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012294 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.007737 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014290 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014250 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017905 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012301 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.009059 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012018 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014283 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009157 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017905 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017905 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012884 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016253 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008427 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008974 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011561 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.010511 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017186 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020381 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008990 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012026 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010246 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017905 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032061 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017424 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010476 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008015 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.007662 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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 0.5053706292 13.7518343595 2 0.5208358119 14.1726633873 3 0.5320521905 14.4778765753 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.935311649738424 @@ 4 2 -459.919846467056402 @@ 4 3 -459.908630088438827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0348 % Double Excitation Contribution (+/-): 0.1824 % / 0.7828 % ||T1||/||T2|| : 10.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.697162 | | 3 2 | 1 2 | 79 | | 0.697162 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021866 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8522 % Double Excitation Contribution (+/-): 0.1930 % / 0.9548 % ||T1||/||T2|| : 9.2804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.698708 | | 3 2 | 1 2 | 79 | | 0.698708 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.028047 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.028047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.1394 % / 0.6883 % ||T1||/||T2|| : 10.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692828 | | 3 2 | 2 2 | 80 | | 0.692828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003738 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003738 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005283 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005582 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005283 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005582 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004348 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004738 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003836 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008071 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005437 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004783 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016110 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008215 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004846 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005373 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003737 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008073 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009368 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004783 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016110 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003737 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008073 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008215 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009368 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004348 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004738 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003836 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008071 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004846 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005373 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005437 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005494 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005016 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004105 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004802 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003860 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004811 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004105 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004802 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003860 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007912 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004098 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005016 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006522 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007912 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005009 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004098 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005494 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.003913 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006699 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005340 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006590 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005208 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003668 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004355 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006251 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003862 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.004574 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004018 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005961 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003869 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007162 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006285 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005360 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004539 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015639 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004921 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006557 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005949 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004198 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003928 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004456 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004724 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004209 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005248 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005870 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005350 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008689 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006188 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010554 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004560 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006037 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008355 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004375 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005220 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009142 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004590 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003830 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.003913 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006699 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005340 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006590 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005208 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003668 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004355 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006251 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003862 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004921 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006557 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005949 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004198 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.004574 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004018 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005961 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003869 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007162 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004590 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003830 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004539 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005248 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008355 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003928 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004456 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004724 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005870 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005350 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008689 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006188 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010554 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004560 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006037 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005220 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009142 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015639 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004375 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006285 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005360 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.003639 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4406822789349576 Iter. 1: Coupled cluster CC3 energy : -460.4510405593988480 Iter. 2: Coupled cluster CC3 energy : -460.4514058871743600 Iter. 3: Coupled cluster CC3 energy : -460.4515575272786805 Iter. 4: Coupled cluster CC3 energy : -460.4515610497791727 Iter. 5: Coupled cluster CC3 energy : -460.4515573009070977 Iter. 6: Coupled cluster CC3 energy : -460.4515576179909999 Iter. 7: Coupled cluster CC3 energy : -460.4515576902869043 Iter. 8: Coupled cluster CC3 energy : -460.4515576765845708 Iter. 9: Coupled cluster CC3 energy : -460.4515576777386059 CC3 energy converged to within 0.10D-07 is -460.451557677739 Final 2-norm of the CC vector function: 1.67787837D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0699338679 Total RSTAR energy: -460.4406822789 Total CC3 energy: -460.4515576777 +--------------------------------------------+ ! 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: 108415 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= 0.561210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5144580241 13.9991149540 2 0.5170339198 14.0692086411 3 0.5601712969 15.2430363834 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.937099653626092 @@ 1 2 -459.934523757944760 @@ 1 3 -459.891386380837332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1057 % Double Excitation Contribution : 3.8943 % ||T1||/||T2|| : 4.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689424 | | 3 3 | 1 2 | 285 | | -0.689424 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060346 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2170 % Double Excitation Contribution : 5.7830 % ||T1||/||T2|| : 4.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.901157 | | 1 1 | 4 5 | 176 | | 0.201174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055070 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059452 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0206 % Double Excitation Contribution : 3.9794 % ||T1||/||T2|| : 4.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.687783 | | 3 3 | 2 2 | 286 | | 0.687783 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012872 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011188 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.018506 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009541 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.010243 | | 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008507 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009289 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008438 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013164 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009282 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008981 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.015640 | | 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008249 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.011328 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009720 | | 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008241 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012872 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011188 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.018506 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009541 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.010243 | | 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008507 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009289 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008438 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013164 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009282 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008981 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.015640 | | 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008249 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.011328 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009720 | | 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008241 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.031855 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015667 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010009 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.030241 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.017043 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009735 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.023390 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012285 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023278 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023278 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010402 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010402 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.031855 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015667 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010009 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.030241 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.017043 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009735 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.023390 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012285 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008151 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031379 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013291 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009187 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.013378 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010226 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009338 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011886 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.012203 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.016175 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017948 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009663 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011502 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.011824 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011327 | | 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008727 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033439 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016501 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017402 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020180 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.008529 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011250 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.009381 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.011136 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016100 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.023161 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022950 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008151 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031379 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013291 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009187 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.013378 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010226 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033439 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016501 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017402 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020180 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009338 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011886 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.012203 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.016175 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017948 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009663 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011502 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.011824 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011327 | | 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008727 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022950 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.008529 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011250 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.009381 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.011136 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016100 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.023161 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021513 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012441 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013833 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013286 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021513 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012441 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013833 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013286 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008434 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017898 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009900 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009900 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012650 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012650 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008434 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.007979 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= 0.560171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514458 13.999128 2 0.517034 14.069217 3 0.560172 15.243060 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.891385522958842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1057 % Double Excitation Contribution : 3.8943 % ||T1||/||T2|| : 4.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689424 | | 3 3 | 1 2 | 285 | | -0.689424 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060346 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2170 % Double Excitation Contribution : 5.7830 % ||T1||/||T2|| : 4.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.901157 | | 1 1 | 4 5 | 176 | | 0.201174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055070 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059452 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0206 % Double Excitation Contribution : 3.9794 % ||T1||/||T2|| : 4.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.687783 | | 3 3 | 2 2 | 286 | | 0.687783 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012872 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011188 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.018506 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | -0.009541 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.010243 | | 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008507 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009289 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.008438 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013164 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009282 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.008981 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.015640 | | 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008249 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.011328 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009720 | | 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008241 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012872 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011188 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.018506 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | 0.009541 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.010243 | | 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008507 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009289 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.008438 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013164 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009282 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.008981 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.015640 | | 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008249 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.011328 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009720 | | 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008241 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.031855 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015667 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010009 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.030241 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.017043 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.009735 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.023390 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.012285 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023278 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023278 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010402 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010402 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.031855 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015667 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010009 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.030241 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.017043 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.009735 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.023390 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.012285 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008151 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031379 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013291 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009187 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | 0.013378 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010226 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009338 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011886 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.012203 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.016175 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017948 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009663 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011502 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.011824 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011327 | | 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008727 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033439 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016501 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017402 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020180 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.008529 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011250 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.009381 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.011136 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016100 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.023161 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022950 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008151 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031379 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013291 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009187 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | -0.013378 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010226 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033439 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016501 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017402 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020180 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009338 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011886 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.012203 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.016175 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017948 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009663 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011502 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.011824 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011327 | | 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008727 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022950 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.008529 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011250 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.009381 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.011136 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016100 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.023161 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021513 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012441 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013833 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013286 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021513 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012441 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013833 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013286 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008434 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017898 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009900 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009900 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012650 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012650 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008434 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.007979 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= 0.517034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514512 14.000595 2 0.517086 14.070627 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.934471635727846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1164 % Double Excitation Contribution : 3.8836 % ||T1||/||T2|| : 4.9749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689463 | | 3 3 | 1 2 | 285 | | -0.689463 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060217 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2394 % Double Excitation Contribution : 5.7606 % ||T1||/||T2|| : 4.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.901283 | | 1 1 | 4 5 | 176 | | 0.201204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054939 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.059202 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.059202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048002 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514514 14.000626 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.937044138754686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1164 % Double Excitation Contribution : 3.8836 % ||T1||/||T2|| : 4.9749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689463 | | 3 3 | 1 2 | 285 | | -0.689463 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060217 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039414 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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= 0.505371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4761701551 12.9572490387 2 0.4857470687 13.2178501163 3 0.5036863580 13.7060030095 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.975387522675589 @@ 1 2 -459.965810608999163 @@ 1 3 -459.947871319714523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7538 % Double Excitation Contribution (+/-): 0.2907 % / 0.9555 % ||T1||/||T2|| : 8.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.696222 | | 1 1 | 2 5 | 174 | | 0.296872 | | 1 1 | 3 5 | 175 | | 0.304760 | | 1 1 | 4 5 | 176 | | 0.321529 | | 2 2 | 2 2 | 240 | | 0.259120 | | 3 3 | 2 2 | 286 | | 0.259120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004897 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010280 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009167 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016670 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011457 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011586 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005248 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007392 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006374 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004773 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008082 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006341 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008723 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005003 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007263 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005995 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007932 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012985 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009983 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007474 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008682 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004721 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005159 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007985 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004735 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007803 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017380 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007255 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008651 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005168 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007797 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009832 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016931 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020987 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004528 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.014003 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008624 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009533 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007957 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006178 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004952 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005901 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006469 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005078 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007738 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005279 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004829 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007803 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017380 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007255 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008651 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005168 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007797 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009832 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016931 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020987 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004528 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.014003 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008624 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009533 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007957 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006178 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004952 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005901 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006469 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005078 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007738 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005279 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004829 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006626 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010693 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006626 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004471 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004821 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007975 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004544 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005034 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006044 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004467 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005751 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004469 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007032 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004607 | | 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005682 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005031 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006044 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005078 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005031 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011713 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004861 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004856 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006326 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004503 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011713 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004856 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006326 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004503 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004471 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004821 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006044 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005078 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005031 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007975 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004544 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005034 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006044 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004467 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005751 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004469 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007032 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004607 | | 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005682 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005031 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011713 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006326 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004503 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004856 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011713 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004861 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004856 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006326 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.004465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0503 % Double Excitation Contribution (+/-): 0.3667 % / 0.5830 % ||T1||/||T2|| : 10.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.659246 | | 3 3 | 1 2 | 285 | | 0.659246 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8247 % Double Excitation Contribution (+/-): 0.2214 % / 0.9538 % ||T1||/||T2|| : 9.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.696698 | | 3 3 | 1 2 | 285 | | 0.696698 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021682 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= 0.503686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476169 12.957223 2 0.485747 13.217837 3 0.503686 13.705988 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.947871861397573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7538 % Double Excitation Contribution (+/-): 0.2907 % / 0.9555 % ||T1||/||T2|| : 8.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.696224 | | 1 1 | 2 5 | 174 | | 0.296872 | | 1 1 | 3 5 | 175 | | 0.304762 | | 1 1 | 4 5 | 176 | | 0.321530 | | 2 2 | 2 2 | 240 | | 0.259122 | | 3 3 | 2 2 | 286 | | 0.259122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004897 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010280 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009167 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016670 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011457 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011586 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005248 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007393 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006374 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004773 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008082 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006341 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008723 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005003 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007263 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005995 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007932 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012985 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009983 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007474 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008682 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004721 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005159 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007985 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004735 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007803 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017380 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007255 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008651 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005168 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007797 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009832 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016931 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020987 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004528 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.014003 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008624 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009533 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007957 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006178 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004952 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005901 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006469 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005078 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007738 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005279 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004829 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007803 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017380 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007255 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008651 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005168 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007797 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009832 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016931 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020987 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004528 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.014003 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008624 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009533 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007957 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006178 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004952 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005901 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006469 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005078 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007738 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005279 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004829 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006626 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010692 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006626 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004471 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004821 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007975 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004544 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005034 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006044 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004467 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005751 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004469 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007032 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004607 | | 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005682 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005031 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006044 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005078 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005031 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011713 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004861 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004856 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006326 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004503 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011713 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004856 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006326 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004503 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004471 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004821 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006044 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005078 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005031 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007975 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004544 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005034 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006044 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004467 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005751 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004469 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007032 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004607 | | 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005682 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005031 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011713 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006326 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004503 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004856 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011713 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004861 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004856 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006326 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.004465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0503 % Double Excitation Contribution (+/-): 0.3667 % / 0.5830 % ||T1||/||T2|| : 10.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.659249 | | 3 3 | 1 2 | 285 | | 0.659249 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8247 % Double Excitation Contribution (+/-): 0.2214 % / 0.9538 % ||T1||/||T2|| : 9.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.696698 | | 3 3 | 1 2 | 285 | | 0.696698 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021682 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= 0.485747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476184 12.957637 2 0.485760 13.218193 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.965797997968878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7553 % Double Excitation Contribution (+/-): 0.2902 % / 0.9545 % ||T1||/||T2|| : 8.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.696231 | | 1 1 | 2 5 | 174 | | 0.296864 | | 1 1 | 3 5 | 175 | | 0.304724 | | 1 1 | 4 5 | 176 | | 0.321515 | | 2 2 | 2 2 | 240 | | 0.259084 | | 3 3 | 2 2 | 286 | | 0.259084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004894 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010271 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009162 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016659 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011450 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011580 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005247 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004609 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007390 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006371 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004771 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008077 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006338 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008720 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005001 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007259 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005993 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007923 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012974 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009975 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007471 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008679 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004720 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005157 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007982 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004734 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007796 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017367 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007254 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008647 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005165 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007792 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009827 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016907 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020958 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004519 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013992 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008620 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009528 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007948 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006173 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004949 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005896 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006467 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005075 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007732 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005275 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004827 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007796 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017367 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007254 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008647 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005165 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007792 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009827 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016907 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020958 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004519 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013992 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008620 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009528 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007948 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006173 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004949 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005896 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006467 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005075 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007732 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005275 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004827 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006621 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010685 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006621 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004469 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004819 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007970 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004541 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005033 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006041 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004464 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005746 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004466 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007025 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004604 | | 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005679 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005029 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006041 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005075 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005029 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011703 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004859 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004855 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006323 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004501 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011703 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004855 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006323 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004501 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004469 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004819 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006041 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005075 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005029 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007970 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004541 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005033 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006041 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004464 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005746 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004466 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007025 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004604 | | 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005679 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005029 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011703 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006323 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004501 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004855 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011703 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004859 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004855 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006323 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.004463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0512 % Double Excitation Contribution (+/-): 0.3663 % / 0.5825 % ||T1||/||T2|| : 10.2177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.659239 | | 3 3 | 1 2 | 285 | | 0.659239 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019481 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476179 12.957495 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.975378499984743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7553 % Double Excitation Contribution (+/-): 0.2902 % / 0.9545 % ||T1||/||T2|| : 8.9072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.696231 | | 1 1 | 2 5 | 174 | | 0.296864 | | 1 1 | 3 5 | 175 | | 0.304724 | | 1 1 | 4 5 | 176 | | 0.321515 | | 2 2 | 2 2 | 240 | | 0.259084 | | 3 3 | 2 2 | 286 | | 0.259084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.004894 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010271 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009162 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.016659 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011450 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011580 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.005583 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005247 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004609 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007390 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006371 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004771 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.008077 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006338 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008720 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005001 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007259 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005993 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007923 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.012974 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009975 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.007471 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008679 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004720 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005157 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007982 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004734 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007796 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.017367 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004999 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007254 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008647 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005165 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007792 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009827 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016907 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.020958 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004519 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013992 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008620 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009528 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | -0.007948 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006173 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004949 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005896 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006467 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005075 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.007732 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005275 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004827 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007796 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.017367 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004999 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007254 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008647 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005165 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007792 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009827 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016907 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.020958 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004519 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013992 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008620 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009528 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | -0.007948 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006173 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004949 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005896 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006467 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005075 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.007732 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005275 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004827 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.006621 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010685 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.006621 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004469 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004819 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007970 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004541 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.005033 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.006041 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005066 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004464 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005746 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004466 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007025 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004604 | | 1 2 2 1 | 3 2 2 5 | 161 94 | (-) 60252 | 0.004580 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005679 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005029 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.006041 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005075 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005029 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011703 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004859 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004649 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004855 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.006323 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004501 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011703 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004649 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.004855 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.006323 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004501 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004469 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004819 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.006041 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005075 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005029 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007970 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004541 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.005033 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.006041 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005066 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004464 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005746 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004466 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007025 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004604 | | 1 3 3 1 | 3 2 2 5 | 183 94 | (-) 89001 | 0.004580 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005679 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005029 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011703 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.006323 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004501 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004649 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.004855 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011703 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004859 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004649 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004855 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.006323 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.004463 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.482909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3505645947 9.5393478763 2 0.4304792284 11.7139356792 3 0.4802424905 13.0680629231 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.100993083057347 @@ 2 2 -460.021078449310153 @@ 2 3 -459.971315187233927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2714 % Double Excitation Contribution : 4.7286 % ||T1||/||T2|| : 4.4886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.927918 | | 1 2 | 4 2 | 162 | | 0.231515 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080140 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5799 % Double Excitation Contribution : 4.4201 % ||T1||/||T2|| : 4.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.208369 | | 1 2 | 2 2 | 160 | | 0.563467 | | 1 2 | 3 2 | 161 | | 0.729068 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1887 % Double Excitation Contribution : 4.8113 % ||T1||/||T2|| : 4.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.766347 | | 1 2 | 3 2 | 161 | | -0.586992 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056622 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.059544 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.051220 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.069199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043870 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= 0.480242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350566 9.539380 2 0.430481 11.713997 3 0.480244 13.068104 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 -459.971313677702824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2714 % Double Excitation Contribution : 4.7286 % ||T1||/||T2|| : 4.4886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.927920 | | 1 2 | 4 2 | 162 | | 0.231514 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080140 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5799 % Double Excitation Contribution : 4.4201 % ||T1||/||T2|| : 4.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.208360 | | 1 2 | 2 2 | 160 | | 0.563473 | | 1 2 | 3 2 | 161 | | 0.729066 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1887 % Double Excitation Contribution : 4.8113 % ||T1||/||T2|| : 4.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.766340 | | 1 2 | 3 2 | 161 | | -0.587000 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056622 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.059545 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.051220 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.069199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043870 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= 0.430481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350625 9.540986 2 0.430544 11.715687 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.021014084471005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2903 % Double Excitation Contribution : 4.7097 % ||T1||/||T2|| : 4.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.928050 | | 1 2 | 4 2 | 162 | | 0.231455 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.079860 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195234 Printed all double excitations greater than 0.043404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5921 % Double Excitation Contribution : 4.4079 % ||T1||/||T2|| : 4.6569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.208334 | | 1 2 | 2 2 | 160 | | 0.563537 | | 1 2 | 3 2 | 161 | | 0.729114 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041990 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350715 9.543440 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.100842717360763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3174 % Double Excitation Contribution : 4.6826 % ||T1||/||T2|| : 4.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.928219 | | 1 2 | 4 2 | 162 | | 0.231415 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.079462 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.061233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.043279 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.475020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3349940170 9.1156509037 2 0.4009707079 10.9109679886 3 0.4729155870 12.8686877358 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.116563660773068 @@ 2 2 -460.050586969875837 @@ 2 3 -459.978642090773747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution (+/-): 0.2802 % / 1.0250 % ||T1||/||T2|| : 8.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.890393 | | 1 2 | 2 2 | 160 | | 0.248745 | | 1 2 | 4 2 | 162 | | 0.299153 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.035127 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023371 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2207 % / 0.8635 % ||T1||/||T2|| : 9.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.340856 | | 1 2 | 2 2 | 160 | | 0.474950 | | 1 2 | 3 2 | 161 | | 0.763200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005458 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004790 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004496 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004716 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004371 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004511 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004929 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007448 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005361 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011472 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004634 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007393 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004328 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006827 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004764 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004280 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006480 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006592 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004536 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010081 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007889 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004594 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008175 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006524 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007159 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011416 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004927 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005673 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012214 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010764 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007091 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005143 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008405 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005182 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004645 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005981 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017432 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009179 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007439 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005791 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005503 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007688 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006137 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004179 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004742 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007608 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006094 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005179 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004484 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006513 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006551 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007625 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005265 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007891 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015873 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006898 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007585 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012161 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017165 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006695 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008457 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006165 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007496 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010109 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006624 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006655 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011502 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010569 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006609 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006061 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004528 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006841 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017879 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004723 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004627 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009028 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005791 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006706 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004269 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009171 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006451 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014772 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006542 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004846 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008797 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005244 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004926 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005143 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014015 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004991 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005654 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004755 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004828 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005037 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005103 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006587 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004350 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006015 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006706 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004269 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009171 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006451 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014772 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004846 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008797 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005265 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007891 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007608 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005476 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004281 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005475 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004199 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006609 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006542 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004528 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005143 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006174 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004876 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004625 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005791 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004812 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006908 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004912 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005349 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005376 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004705 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.004165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6291 % Double Excitation Contribution (+/-): 0.2919 % / 1.0790 % ||T1||/||T2|| : 8.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.815252 | | 1 2 | 3 2 | 161 | | -0.540197 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025747 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029762 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023417 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= 0.472916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334993 9.115610 2 0.400970 10.910956 3 0.472914 12.868650 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.978643483222299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6947 % Double Excitation Contribution (+/-): 0.2802 % / 1.0250 % ||T1||/||T2|| : 8.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.890399 | | 1 2 | 2 2 | 160 | | 0.248736 | | 1 2 | 4 2 | 162 | | 0.299150 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.035128 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023371 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2207 % / 0.8635 % ||T1||/||T2|| : 9.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.340839 | | 1 2 | 2 2 | 160 | | 0.474957 | | 1 2 | 3 2 | 161 | | 0.763202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005458 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004790 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004496 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004716 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004371 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004511 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004929 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007448 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005361 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011472 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004634 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007393 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004328 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006827 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004764 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004279 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006479 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006592 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004535 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010081 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007889 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004594 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008175 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006524 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007159 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011416 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004927 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005673 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012213 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010764 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007091 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005143 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008405 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005182 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004645 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005981 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017432 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009179 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007439 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005791 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005503 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007688 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006137 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004179 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004742 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007607 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006094 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005179 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004484 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006513 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006551 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007625 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005265 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007891 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015872 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006898 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007585 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012161 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017164 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006695 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008457 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006165 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007496 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010109 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006624 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006656 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011502 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010569 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006609 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006061 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004528 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006841 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017879 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004723 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004627 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009028 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005791 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006705 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004269 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009171 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006451 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014772 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006542 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004846 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008797 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005244 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004926 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005142 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014016 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004991 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005655 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004755 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004828 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005037 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005103 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006587 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004351 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006015 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006705 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004269 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009171 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006451 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014772 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004846 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008797 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005265 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007891 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007607 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005476 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004281 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005475 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004199 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006609 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006542 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004528 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005143 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006174 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004876 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004625 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005791 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004812 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006908 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004912 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005350 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005375 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004705 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.004165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6291 % Double Excitation Contribution (+/-): 0.2919 % / 1.0790 % ||T1||/||T2|| : 8.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.815249 | | 1 2 | 3 2 | 161 | | -0.540202 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025746 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029762 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023417 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= 0.400970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335063 9.117519 2 0.401038 10.912793 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.050519906153227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7022 % Double Excitation Contribution (+/-): 0.2783 % / 1.0196 % ||T1||/||T2|| : 8.7208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.890489 | | 1 2 | 2 2 | 160 | | 0.248695 | | 1 2 | 4 2 | 162 | | 0.299084 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.034950 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023195 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9204 % Double Excitation Contribution (+/-): 0.2194 % / 0.8602 % ||T1||/||T2|| : 9.5722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.340789 | | 1 2 | 2 2 | 160 | | 0.475006 | | 1 2 | 3 2 | 161 | | 0.763228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005743 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005444 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004784 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004489 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004713 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004497 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004368 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004496 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004916 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007439 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005351 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011454 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004629 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007381 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004327 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006825 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004749 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004269 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006467 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.006541 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.004511 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010028 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.007854 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004586 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.008158 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006515 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007124 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011366 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.004905 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005666 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012150 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010714 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.007067 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005135 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008392 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005174 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004644 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005979 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017389 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009165 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007433 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005790 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005501 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.007658 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006121 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004175 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004728 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007585 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006079 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005170 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.004476 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006502 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006538 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007611 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005264 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007889 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015779 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006867 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007573 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012066 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.017053 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006656 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008411 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006150 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007482 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.010074 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.006606 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006646 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011477 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010558 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006599 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006058 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004525 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006814 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017815 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004712 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004618 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009016 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005790 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006690 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004264 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009160 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006441 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014752 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006537 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004837 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008783 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005224 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004916 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005133 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013973 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004981 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005651 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004747 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004822 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005026 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005093 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006574 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004343 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006008 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006690 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004264 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009160 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006441 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014752 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004837 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008783 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005264 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007889 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007585 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005458 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004273 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005467 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004193 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006599 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006537 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004525 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005135 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006157 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004868 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004619 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005790 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004809 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006888 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004905 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005343 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005359 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004698 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.004156 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335124 9.119194 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.116433466980197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7085 % Double Excitation Contribution (+/-): 0.2766 % / 1.0149 % ||T1||/||T2|| : 8.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.890553 | | 1 2 | 2 2 | 160 | | 0.248669 | | 1 2 | 4 2 | 162 | | 0.299059 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.034803 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.023048 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022729 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.482909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3505645947 9.5393478763 2 0.4304792284 11.7139356792 3 0.4802424905 13.0680629231 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.100993083057517 @@ 3 2 -460.021078449310608 @@ 3 3 -459.971315187234154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2714 % Double Excitation Contribution : 4.7286 % ||T1||/||T2|| : 4.4886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.927918 | | 1 3 | 4 2 | 184 | | 0.231515 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080140 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5799 % Double Excitation Contribution : 4.4201 % ||T1||/||T2|| : 4.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.208369 | | 1 3 | 2 2 | 182 | | 0.563467 | | 1 3 | 3 2 | 183 | | 0.729068 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1887 % Double Excitation Contribution : 4.8113 % ||T1||/||T2|| : 4.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.766347 | | 1 3 | 3 2 | 183 | | -0.586992 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056622 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.069199 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.051220 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.059544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043870 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= 0.480242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350566 9.539380 2 0.430481 11.713997 3 0.480244 13.068104 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 -459.971313677703222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2714 % Double Excitation Contribution : 4.7286 % ||T1||/||T2|| : 4.4886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.927920 | | 1 3 | 4 2 | 184 | | 0.231514 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080140 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5799 % Double Excitation Contribution : 4.4201 % ||T1||/||T2|| : 4.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.208360 | | 1 3 | 2 2 | 182 | | 0.563473 | | 1 3 | 3 2 | 183 | | 0.729066 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1887 % Double Excitation Contribution : 4.8113 % ||T1||/||T2|| : 4.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.766340 | | 1 3 | 3 2 | 183 | | -0.587000 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056622 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.069199 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.051220 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.059545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043870 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= 0.430481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350625 9.540986 2 0.430544 11.715687 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.021014084471290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2903 % Double Excitation Contribution : 4.7097 % ||T1||/||T2|| : 4.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.928050 | | 1 3 | 4 2 | 184 | | 0.231455 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.079860 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195234 Printed all double excitations greater than 0.043404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5921 % Double Excitation Contribution : 4.4079 % ||T1||/||T2|| : 4.6569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.208334 | | 1 3 | 2 2 | 182 | | 0.563537 | | 1 3 | 3 2 | 183 | | 0.729114 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041990 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350715 9.543440 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.100842717360990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3174 % Double Excitation Contribution : 4.6826 % ||T1||/||T2|| : 4.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.928219 | | 1 3 | 4 2 | 184 | | 0.231415 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.079462 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.061233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.043279 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.475020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3349940170 9.1156509037 2 0.4009707079 10.9109679886 3 0.4729155870 12.8686877358 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.116563660773295 @@ 3 2 -460.050586969876122 @@ 3 3 -459.978642090774485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution (+/-): 0.2802 % / 1.0250 % ||T1||/||T2|| : 8.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.890393 | | 1 3 | 2 2 | 182 | | 0.248745 | | 1 3 | 4 2 | 184 | | 0.299153 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.035127 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028787 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2207 % / 0.8635 % ||T1||/||T2|| : 9.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.340856 | | 1 3 | 2 2 | 182 | | 0.474950 | | 1 3 | 3 2 | 183 | | 0.763200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005458 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004790 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004496 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004716 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006706 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004269 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009171 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006451 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014772 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004846 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008797 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005265 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007891 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004371 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004929 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004511 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007448 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005361 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011472 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004634 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007393 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004328 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006827 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005476 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004281 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005475 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004199 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004764 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004280 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006480 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015873 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006898 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007585 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011416 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004927 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005673 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014015 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004991 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005654 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011502 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010569 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006609 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006061 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004528 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012214 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010764 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007091 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005143 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008405 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005182 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004645 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005981 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004846 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008797 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004755 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004828 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006094 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005179 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005037 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005103 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006587 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004350 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006015 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007625 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006592 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004536 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010081 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007889 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004594 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004742 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017165 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008457 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007496 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008175 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006524 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010109 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006624 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006655 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017879 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009028 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005791 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017432 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009179 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007439 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005791 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005503 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007688 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006137 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004179 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006706 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004269 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009171 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006451 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014772 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006542 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004484 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005143 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006513 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005265 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007891 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006609 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006542 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004528 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005143 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005791 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012161 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007159 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006841 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007608 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006908 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005244 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004912 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004723 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005349 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006174 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007608 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005376 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006695 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004876 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004926 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006551 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004705 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006165 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004627 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004625 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005791 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.004165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6291 % Double Excitation Contribution (+/-): 0.2919 % / 1.0790 % ||T1||/||T2|| : 8.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.815252 | | 1 3 | 3 2 | 183 | | -0.540197 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029762 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035667 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023417 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= 0.472916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334993 9.115610 2 0.400970 10.910956 3 0.472914 12.868650 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.978643483222299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6947 % Double Excitation Contribution (+/-): 0.2802 % / 1.0250 % ||T1||/||T2|| : 8.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.890399 | | 1 3 | 2 2 | 182 | | 0.248736 | | 1 3 | 4 2 | 184 | | 0.299150 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.035128 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028787 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2207 % / 0.8635 % ||T1||/||T2|| : 9.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.340839 | | 1 3 | 2 2 | 182 | | 0.474957 | | 1 3 | 3 2 | 183 | | 0.763202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005754 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005458 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004790 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004496 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004716 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004501 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006705 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004269 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009171 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006451 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014772 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004846 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008797 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005265 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007891 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004371 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004929 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004511 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007448 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005361 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011472 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004634 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007393 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004328 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006827 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005476 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004281 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005475 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004199 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004764 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004279 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006479 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015872 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006898 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007585 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011416 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004927 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005673 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014016 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004991 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005655 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011502 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010569 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006609 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006061 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004528 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012213 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010764 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007091 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005143 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008405 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005182 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004645 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005981 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004846 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008797 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004755 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004828 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006094 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005179 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005037 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005103 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006587 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004351 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006015 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007625 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006592 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004535 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010081 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007889 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004594 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004742 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017164 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008457 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007496 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008175 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006524 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010109 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006624 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006656 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017879 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009028 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005791 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017432 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009179 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007439 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005791 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005503 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007688 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006137 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004179 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006705 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004269 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009171 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006451 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014772 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006542 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004484 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005142 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006513 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005265 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007891 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006609 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006542 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004528 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005143 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005791 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012161 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007159 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006841 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007607 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006908 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005244 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004912 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004723 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005350 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006174 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007607 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005375 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006695 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004876 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004926 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006551 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004705 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006165 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004627 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004625 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005791 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.004165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6291 % Double Excitation Contribution (+/-): 0.2919 % / 1.0790 % ||T1||/||T2|| : 8.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.815249 | | 1 3 | 3 2 | 183 | | -0.540202 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029762 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035667 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023417 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= 0.400970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335063 9.117519 2 0.401038 10.912793 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.050519906153568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7022 % Double Excitation Contribution (+/-): 0.2783 % / 1.0196 % ||T1||/||T2|| : 8.7208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.890489 | | 1 3 | 2 2 | 182 | | 0.248695 | | 1 3 | 4 2 | 184 | | 0.299084 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.034950 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028601 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9204 % Double Excitation Contribution (+/-): 0.2194 % / 0.8602 % ||T1||/||T2|| : 9.5722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.340789 | | 1 3 | 2 2 | 182 | | 0.475006 | | 1 3 | 3 2 | 183 | | 0.763228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005743 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005444 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004784 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004489 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004713 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004497 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006690 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004264 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009160 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006441 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014752 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004837 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008783 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005264 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007889 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004368 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004916 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004496 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007439 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005351 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011454 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004629 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007381 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004327 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006825 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005458 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004273 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005467 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004193 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004749 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004269 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006467 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015779 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006867 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007573 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011366 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.004905 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005666 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013973 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004981 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005651 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011477 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010558 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006599 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006058 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004525 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012150 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010714 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.007067 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005135 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008392 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005174 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004644 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005979 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004837 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008783 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004747 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004822 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006079 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005170 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005026 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005093 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006574 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004343 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006008 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007611 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.006541 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.004511 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010028 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.007854 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004586 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004728 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.017053 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008411 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007482 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.008158 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006515 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.010074 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.006606 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006646 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017815 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009016 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005790 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017389 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009165 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007433 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005790 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005501 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.007658 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006121 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004175 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006690 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004264 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009160 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006441 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014752 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006537 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.004476 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005133 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006502 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005264 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007889 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006599 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006537 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004525 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005135 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005790 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012066 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007124 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006814 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007585 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006888 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005224 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004905 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004712 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005343 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006157 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007585 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005359 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006656 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004868 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004916 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006538 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004698 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006150 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004618 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004619 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005790 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.004156 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335124 9.119194 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.116433466980482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7085 % Double Excitation Contribution (+/-): 0.2766 % / 1.0149 % ||T1||/||T2|| : 8.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.890553 | | 1 3 | 2 2 | 182 | | 0.248669 | | 1 3 | 4 2 | 184 | | 0.299059 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.034803 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028448 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.023048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022729 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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= 0.556165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5144643823 13.9992879697 2 0.5180918090 14.0979952695 3 0.5551216237 15.1056277849 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.937093295418208 @@ 4 2 -459.933465868785504 @@ 4 3 -459.896436054070591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3173 % Double Excitation Contribution : 4.6827 % ||T1||/||T2|| : 4.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686579 | | 3 2 | 1 2 | 79 | | 0.686579 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063932 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056229 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056229 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.043279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4921 % Double Excitation Contribution : 4.5079 % ||T1||/||T2|| : 4.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686856 | | 3 2 | 1 2 | 79 | | -0.686856 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053627 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053627 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053627 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8079 % Double Excitation Contribution : 4.1921 % ||T1||/||T2|| : 4.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.685898 | | 3 2 | 2 2 | 80 | | -0.685899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009977 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011197 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009977 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011197 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008876 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011786 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012362 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015747 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034276 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009736 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016760 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034276 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016760 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011888 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.018876 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008802 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020388 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.018876 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020388 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034276 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.018876 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016760 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020388 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008875 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011786 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011888 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012362 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015747 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034276 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.018876 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009736 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008802 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016760 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020388 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.009088 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010870 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016421 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.009088 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.009088 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010870 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010870 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.009088 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010870 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016421 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016421 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016421 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012710 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008775 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014105 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011259 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009171 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012710 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.010124 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013233 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015545 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019281 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011001 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008341 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018518 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013515 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021868 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012534 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014105 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008719 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036179 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009034 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015670 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015085 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018518 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012752 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008914 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009375 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008401 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021868 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012534 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014105 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012710 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012673 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.011494 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018489 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021868 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009404 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012534 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019483 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009034 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011161 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018518 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010118 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018518 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008719 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008775 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014105 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011259 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012710 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015670 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015085 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018518 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012752 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.010124 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013233 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015545 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010118 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018518 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018518 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013515 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019483 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009034 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008914 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009375 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012673 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.011494 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018489 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021868 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009404 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012534 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011161 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018518 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036179 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009034 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019281 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011001 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008341 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.008190 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= 0.555122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514465 13.999310 2 0.518092 14.098012 3 0.555122 15.105651 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.896435210634763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3173 % Double Excitation Contribution : 4.6827 % ||T1||/||T2|| : 4.5117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686579 | | 3 2 | 1 2 | 79 | | 0.686579 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063932 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056229 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056229 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.043279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4921 % Double Excitation Contribution : 4.5079 % ||T1||/||T2|| : 4.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686856 | | 3 2 | 1 2 | 79 | | -0.686856 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053627 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053627 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053627 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8079 % Double Excitation Contribution : 4.1921 % ||T1||/||T2|| : 4.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.685899 | | 3 2 | 2 2 | 80 | | -0.685899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009977 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011197 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009977 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011197 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008876 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011786 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012362 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015747 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034276 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.009736 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016760 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034276 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016760 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011888 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.018876 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008802 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020388 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.018876 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020388 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034276 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.018876 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016760 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020388 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008875 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011786 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011888 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012362 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015747 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034276 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.018876 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.009736 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008802 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016760 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020388 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.009088 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010870 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016421 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.009088 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.009088 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010870 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010870 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.009088 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010870 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016421 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016421 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016421 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012710 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008775 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014105 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011259 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009171 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012710 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.010124 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013233 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015545 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019281 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011001 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008341 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018518 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013515 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021868 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012534 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014105 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008719 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036179 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009034 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015670 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015085 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018518 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012752 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008914 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009375 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008401 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021868 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012534 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014105 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012710 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012673 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.011494 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018489 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021868 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009404 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012534 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019483 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009034 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011161 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018518 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010118 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018518 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008719 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008775 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014105 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011259 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012710 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015670 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015085 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018518 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012752 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.010124 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013233 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015545 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010118 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018518 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018518 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013515 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019483 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009034 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008914 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009375 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012673 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.011494 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018489 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021868 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009404 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012534 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011161 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018518 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036179 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009034 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019281 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011001 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008341 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.008190 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= 0.518092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514511 14.000550 2 0.518131 14.099064 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.933426584883136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3294 % Double Excitation Contribution : 4.6706 % ||T1||/||T2|| : 4.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686625 | | 3 2 | 1 2 | 79 | | 0.686625 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063834 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056109 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056109 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5037 % Double Excitation Contribution : 4.4963 % ||T1||/||T2|| : 4.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686898 | | 3 2 | 1 2 | 79 | | -0.686898 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053506 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053506 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053506 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042409 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514514 14.000625 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 -459.937044169256353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3294 % Double Excitation Contribution : 4.6706 % ||T1||/||T2|| : 4.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686625 | | 3 2 | 1 2 | 79 | | 0.686625 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063834 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056109 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056109 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043223 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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= 0.532052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5036612151 13.7053188368 2 0.5190134928 14.1230755617 3 0.5317536604 14.4697531594 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.947896462597953 @@ 4 2 -459.932544184977587 @@ 4 3 -459.919804017295576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8226 % Double Excitation Contribution (+/-): 0.2218 % / 0.9556 % ||T1||/||T2|| : 9.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.696691 | | 3 2 | 1 2 | 79 | | 0.696691 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6039 % Double Excitation Contribution (+/-): 0.2398 % / 1.1563 % ||T1||/||T2|| : 8.4042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.697845 | | 3 2 | 1 2 | 79 | | 0.697845 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031135 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0452 % Double Excitation Contribution (+/-): 0.1646 % / 0.7902 % ||T1||/||T2|| : 10.1850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692559 | | 3 2 | 2 2 | 80 | | 0.692559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005449 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005711 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005449 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005711 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004639 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005155 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004040 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008645 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005636 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005078 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017260 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008531 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005414 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005745 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004061 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008904 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009734 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005078 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017260 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004061 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008904 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008531 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009734 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004639 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005155 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004040 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008645 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005414 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005745 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005636 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005748 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005295 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004897 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005643 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004528 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005743 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004897 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005643 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004528 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008553 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004281 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005295 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007186 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008553 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005361 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004281 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005748 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004378 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007789 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006054 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.007322 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005616 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004001 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004689 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006481 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004058 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005102 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004541 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006542 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004318 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007784 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007024 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005623 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004332 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004797 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017783 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005472 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007004 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006193 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004395 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004194 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004704 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004922 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004399 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006376 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006435 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005842 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009356 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006628 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011411 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004781 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006326 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009833 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004074 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004840 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005633 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009479 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005006 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003918 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004378 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007789 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006054 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.007322 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005616 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004001 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004689 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006481 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004058 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005472 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007004 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006193 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004395 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005102 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004541 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006542 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004318 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007784 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005006 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003918 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004797 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006376 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009833 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004074 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004194 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004704 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004922 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006435 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005842 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009356 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006628 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011411 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004781 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006326 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005633 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009479 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017783 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004840 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007024 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005623 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004332 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.003909 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= 0.531754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503661 13.705316 2 0.519013 14.123072 3 0.531754 14.469754 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.919803983437703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8226 % Double Excitation Contribution (+/-): 0.2218 % / 0.9556 % ||T1||/||T2|| : 9.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.696691 | | 3 2 | 1 2 | 79 | | 0.696691 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6039 % Double Excitation Contribution (+/-): 0.2398 % / 1.1563 % ||T1||/||T2|| : 8.4042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.697845 | | 3 2 | 1 2 | 79 | | 0.697845 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031135 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0452 % Double Excitation Contribution (+/-): 0.1646 % / 0.7902 % ||T1||/||T2|| : 10.1850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692559 | | 3 2 | 2 2 | 80 | | 0.692559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005449 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005711 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005449 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005711 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004639 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005155 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004040 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008645 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005636 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005078 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017260 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008531 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005414 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005745 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004061 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008904 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009734 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005078 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017260 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004061 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008904 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008531 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009734 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004639 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005155 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004040 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008645 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005414 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005745 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005636 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005748 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.005295 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004897 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005643 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004528 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005743 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004897 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005643 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004528 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008553 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004281 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.005295 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007186 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008553 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005361 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004281 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005748 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004378 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007789 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006054 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.007322 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005616 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004001 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004689 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006481 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004058 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005102 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004541 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006542 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004318 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007784 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007024 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005623 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004332 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004797 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017783 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005472 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007004 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006193 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004395 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004194 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004704 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004922 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004399 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006376 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006435 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005842 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009356 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006628 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011411 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004781 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006326 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009833 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004074 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004840 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005633 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009479 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005006 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003918 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004378 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007789 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006054 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.007322 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005616 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004001 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004689 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006481 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004058 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005472 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007004 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006193 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004395 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005102 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004541 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006542 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004318 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007784 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005006 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003918 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004797 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006376 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009833 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004074 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004194 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004704 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004922 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006435 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005842 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009356 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006628 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011411 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004781 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006326 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005633 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009479 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017783 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004840 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007024 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005623 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004332 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.003909 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= 0.519013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503657 13.705200 2 0.519028 14.123478 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.932529386343163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8226 % Double Excitation Contribution (+/-): 0.2218 % / 0.9556 % ||T1||/||T2|| : 9.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.696691 | | 3 2 | 1 2 | 79 | | 0.696691 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025769 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6052 % Double Excitation Contribution (+/-): 0.2395 % / 1.1554 % ||T1||/||T2|| : 8.4079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.697850 | | 3 2 | 1 2 | 79 | | 0.697850 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031121 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023621 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503688 13.706057 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.947869332971948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8247 % Double Excitation Contribution (+/-): 0.2214 % / 0.9539 % ||T1||/||T2|| : 9.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.696699 | | 3 2 | 1 2 | 79 | | 0.696699 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025729 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021682 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0699338679 Total MP2 energy: -460.4259358648 Total CC2 energy: -460.4270786223 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5197160 | 14.14219 | 114064.466 | 97.57 | | ^1A1 | 2 | 0.5234144 | 14.24283 | 114876.182 | 96.56 | | ^1A1 | 3 | 0.5661252 | 15.40505 | 124250.122 | 97.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4808459 | 13.08448 | 105533.484 | 99.25 | | ^3A1 | 2 | 0.4884713 | 13.29198 | 107207.062 | 99.33 | | ^3A1 | 3 | 0.5074738 | 13.80907 | 111377.634 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3541214 | 9.63613 | 77720.669 | 96.84 | | ^1B1 | 2 | 0.4359443 | 11.86265 | 95678.725 | 97.22 | | ^1B1 | 3 | 0.4852220 | 13.20356 | 106493.928 | 96.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3379905 | 9.19719 | 74180.344 | 99.09 | | ^3B1 | 2 | 0.4046376 | 11.01075 | 88807.689 | 99.27 | | ^3B1 | 3 | 0.4769348 | 12.97806 | 104675.082 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3541214 | 9.63613 | 77720.669 | 96.84 | | ^1B2 | 2 | 0.4359443 | 11.86265 | 95678.725 | 97.22 | | ^1B2 | 3 | 0.4852220 | 13.20356 | 106493.928 | 96.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3379905 | 9.19719 | 74180.344 | 99.09 | | ^3B2 | 2 | 0.4046376 | 11.01075 | 88807.689 | 99.27 | | ^3B2 | 3 | 0.4769348 | 12.97806 | 104675.082 | 99.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5197159 | 14.14219 | 114064.465 | 97.06 | | ^1A2 | 2 | 0.5233232 | 14.24035 | 114856.168 | 97.21 | | ^1A2 | 3 | 0.5621389 | 15.29658 | 123375.236 | 97.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5074738 | 13.80906 | 111377.619 | 99.21 | | ^3A2 | 2 | 0.5244664 | 14.27146 | 115107.071 | 99.10 | | ^3A2 | 3 | 0.5362438 | 14.59194 | 117691.914 | 99.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9073626692 2 ^1A1 -459.9036642194 3 ^1A1 -459.8609534070 1 ^3A1 -459.9462326825 2 ^3A1 -459.9386073030 3 ^3A1 -459.9196047757 1 ^1B1 -460.0729571941 2 ^1B1 -459.9911342727 3 ^1B1 -459.9418565788 1 ^3B1 -460.0890881049 2 ^3B1 -460.0224410140 3 ^3B1 -459.9501438520 1 ^1B2 -460.0729571941 2 ^1B2 -459.9911342727 3 ^1B2 -459.9418565788 1 ^3B2 -460.0890881049 2 ^3B2 -460.0224410140 3 ^3B2 -459.9501438520 1 ^1A2 -459.9073626730 2 ^1A2 -459.9037554114 3 ^1A2 -459.8649396789 1 ^3A2 -459.9196048450 2 ^3A2 -459.9026122140 3 ^3A2 -459.8908348029 Total SCF energy: -460.0699338679 Total RSTAR energy: -460.4270786223 Total CCSD energy: -460.4406822789 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5166997 | 14.06011 | 113402.476 | 96.73 | | ^1A1 | 2 | 0.5198350 | 14.14543 | 114090.601 | 95.42 | | ^1A1 | 3 | 0.5612096 | 15.27129 | 123171.260 | 96.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4773171 | 12.98846 | 104759.002 | 99.00 | | ^3A1 | 2 | 0.4866920 | 13.24356 | 106816.540 | 99.21 | | ^3A1 | 3 | 0.5053714 | 13.75186 | 110916.202 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3531552 | 9.60984 | 77508.598 | 96.14 | | ^1B1 | 2 | 0.4323421 | 11.76463 | 94888.121 | 96.22 | | ^1B1 | 3 | 0.4829088 | 13.14062 | 105986.239 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3367325 | 9.16296 | 73904.231 | 98.94 | | ^3B1 | 2 | 0.4020041 | 10.93909 | 88229.708 | 99.09 | | ^3B1 | 3 | 0.4750198 | 12.92595 | 104254.798 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3531552 | 9.60984 | 77508.598 | 96.14 | | ^1B2 | 2 | 0.4323421 | 11.76463 | 94888.121 | 96.22 | | ^1B2 | 3 | 0.4829088 | 13.14062 | 105986.239 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3367325 | 9.16296 | 73904.231 | 98.94 | | ^3B2 | 2 | 0.4020041 | 10.93909 | 88229.708 | 99.09 | | ^3B2 | 3 | 0.4750198 | 12.92595 | 104254.798 | 98.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5166996 | 14.06011 | 113402.451 | 96.10 | | ^1A2 | 2 | 0.5202911 | 14.15784 | 114190.705 | 96.30 | | ^1A2 | 3 | 0.5561653 | 15.13403 | 122064.176 | 96.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5053706 | 13.75183 | 110916.032 | 99.03 | | ^3A2 | 2 | 0.5208358 | 14.17266 | 114310.247 | 98.85 | | ^3A2 | 3 | 0.5320522 | 14.47788 | 116771.957 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9239825731 2 ^1A1 -459.9208472448 3 ^1A1 -459.8794727186 1 ^3A1 -459.9633651394 2 ^3A1 -459.9539903066 3 ^3A1 -459.9353108721 1 ^1B1 -460.0875271190 2 ^1B1 -460.0083401840 3 ^1B1 -459.9577734384 1 ^3B1 -460.1039498210 2 ^3B1 -460.0386781444 3 ^3B1 -459.9656624632 1 ^1B2 -460.0875271190 2 ^1B2 -460.0083401840 3 ^1B2 -459.9577734384 1 ^3B2 -460.1039498210 2 ^3B2 -460.0386781444 3 ^3B2 -459.9656624632 1 ^1A2 -459.9239826871 2 ^1A2 -459.9203911385 3 ^1A2 -459.8845169637 1 ^3A2 -459.9353116497 2 ^3A2 -459.9198464671 3 ^3A2 -459.9086300884 Total SCF energy: -460.0699338679 Total RSTAR energy: -460.4406822789 Total CC3 energy: -460.4515576777 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5145135 | 14.00063 | 112922.668 | 96.12 | | ^1A1 | 2 | 0.5170860 | 14.07063 | 113487.267 | 94.24 | | ^1A1 | 3 | 0.5601722 | 15.24306 | 122943.576 | 96.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4761792 | 12.95749 | 104509.249 | 98.76 | | ^3A1 | 2 | 0.4857597 | 13.21819 | 106611.926 | 99.05 | | ^3A1 | 3 | 0.5036858 | 13.70599 | 110546.258 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3507150 | 9.54344 | 76973.036 | 95.32 | | ^1B1 | 2 | 0.4305436 | 11.71569 | 94493.396 | 95.59 | | ^1B1 | 3 | 0.4802440 | 13.06810 | 105401.374 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3351242 | 9.11919 | 73551.262 | 98.71 | | ^3B1 | 2 | 0.4010378 | 10.91279 | 88017.616 | 98.92 | | ^3B1 | 3 | 0.4729142 | 12.86865 | 103792.668 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3507150 | 9.54344 | 76973.036 | 95.32 | | ^1B2 | 2 | 0.4305436 | 11.71569 | 94493.396 | 95.59 | | ^1B2 | 3 | 0.4802440 | 13.06810 | 105401.374 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3351242 | 9.11919 | 73551.262 | 98.71 | | ^3B2 | 2 | 0.4010378 | 10.91279 | 88017.616 | 98.92 | | ^3B2 | 3 | 0.4729142 | 12.86865 | 103792.668 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5145135 | 14.00062 | 112922.662 | 95.33 | | ^1A2 | 2 | 0.5181311 | 14.09906 | 113716.630 | 95.50 | | ^1A2 | 3 | 0.5551225 | 15.10565 | 121835.298 | 95.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5036883 | 13.70606 | 110546.813 | 98.82 | | ^3A2 | 2 | 0.5190283 | 14.12348 | 113913.542 | 98.61 | | ^3A2 | 3 | 0.5317537 | 14.46975 | 116706.445 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9370441388 2 ^1A1 -459.9344716357 3 ^1A1 -459.8913855230 1 ^3A1 -459.9753785000 2 ^3A1 -459.9657979980 3 ^3A1 -459.9478718614 1 ^1B1 -460.1008427174 2 ^1B1 -460.0210140845 3 ^1B1 -459.9713136777 1 ^3B1 -460.1164334670 2 ^3B1 -460.0505199062 3 ^3B1 -459.9786434832 1 ^1B2 -460.1008427174 2 ^1B2 -460.0210140845 3 ^1B2 -459.9713136777 1 ^3B2 -460.1164334670 2 ^3B2 -460.0505199062 3 ^3B2 -459.9786434832 1 ^1A2 -459.9370441693 2 ^1A2 -459.9334265849 3 ^1A2 -459.8964352106 1 ^3A2 -459.9478693330 2 ^3A2 -459.9325293863 3 ^3A2 -459.9198039834 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 42021.884 32007.939 Date and time (Linux) : Thu Jan 23 04:03:33 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 40 minutes 26 seconds Total wall time used in DALTON: 8 hours 53 minutes 29 seconds Date and time (Linux) : Thu Jan 23 04:03:33 2020 Host name : nazare092.cluster