************************************************************************ *************** 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 19:19:48 2020 Host name : nazare086.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 2.700 ******************************************************************* *********** 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 0.07563587 Isotope 1 1 : 0.00000000 0.00000000 -2.62436413 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 -2.6243641256 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.999748 0.000000 1.000000 0.000000 IC 1.999748 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 252721.36 MHz ( 8.429877 cm-1) @ Nuclear repulsion energy : 6.296296296296 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 -1.33855426 -3.40226535 -11.34873562 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 2.02 seconds Total CPU time used in HERMIT: 2.36 seconds Total wall time used in HERMIT: 0.60 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 -104.884298 -10.685800 -8.072590 -2.455972 -0.688900 -0.296425 -0.222224 -0.149865 -0.020073 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 19:19:49 2020 Host name : nazare086.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 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -460.023055468 1.45D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004024 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.092502178 2.72D-01 -6.94D-02 5 2 2 0 Virial theorem: -V/T = 1.999488 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.097550587 8.10D-02 -5.05D-03 5 2 2 0 Virial theorem: -V/T = 2.000740 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.098148034 2.33D-02 -5.97D-04 5 2 2 0 Virial theorem: -V/T = 2.000376 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.098251064 6.23D-03 -1.03D-04 5 2 2 0 Virial theorem: -V/T = 2.000417 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.098258947 1.43D-03 -7.88D-06 5 2 2 0 Virial theorem: -V/T = 2.000421 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.098259255 3.31D-04 -3.07D-07 5 2 2 0 Virial theorem: -V/T = 2.000424 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.098259273 8.30D-05 -1.82D-08 5 2 2 0 Virial theorem: -V/T = 2.000423 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.098259274 9.91D-06 -9.78D-10 5 2 2 0 Virial theorem: -V/T = 2.000424 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.098259274 9.86D-07 -9.72D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.098259273837 9.86D-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 -104.85490756 -10.57722849 -8.04405252 -1.09249172 -0.59231043 0.07716875 0.24289916 0.25435431 0.38104044 0.51970736 0.67594725 0.93931890 1.01972078 1.10019388 1.47735420 1.48105937 1.50557888 1.51792000 2.13033674 2.24424896 2.25437943 2.44462300 2.57445668 3.11454690 3.53621912 2 B1 -8.04266569 -0.47300223 0.30082580 0.42997718 0.76417248 1.14056319 1.41918175 1.56056114 1.72294837 2.00157273 2.31218853 2.85696138 3.91402598 4.00996441 4.26868491 4.29775550 4.49894098 4.75028946 6.04035191 6.19533356 7.50589957 8.62008083 3 B2 -8.04266569 -0.47300223 0.30082580 0.42997718 0.76417248 1.14056319 1.41918175 1.56056114 1.72294837 2.00157273 2.31218853 2.85696138 3.91402598 4.00996441 4.26868491 4.29775550 4.49894098 4.75028946 6.04035191 6.19533356 7.50589957 8.62008083 4 A2 0.51970736 1.47735420 1.50557888 2.25437943 3.94228015 3.97744970 4.02020285 4.32753750 6.46056046 8.18267416 8.71466046 E(LUMO) : 0.07716875 au (symmetry 1) - E(HOMO) : -0.47300223 au (symmetry 2) ------------------------------------------ gap : 0.55017098 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.396 0.375 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.098259273837 @ Nuclear repulsion: 6.296296296296 @ Electronic energy: -466.394555570133 @ Final gradient norm: 0.000000986210 Date and time (Linux) : Wed Jan 22 19:19:49 2020 Host name : nazare086.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 0.0001 -0.0014 0.2848 0.6432 -0.5120 0.1639 2 H :s 0.0000 -0.0002 0.0003 -0.0102 -0.0217 -0.0454 -0.2459 3 H :s 0.0001 0.0001 0.0013 -0.0846 -0.0762 0.3932 1.9802 4 H :s 0.0000 0.0001 0.0004 -0.0731 -0.1160 -1.7926 -1.2292 5 H :pz -0.0001 -0.0003 -0.0002 0.0010 0.0052 -0.0444 -0.0433 6 H :pz 0.0003 0.0011 0.0006 0.0155 0.0058 0.1837 0.1604 7 H :pz 0.0000 0.0001 0.0003 0.0100 0.0198 -0.1340 -0.2045 10 H :dzz 0.0000 0.0000 -0.0000 0.0011 0.0011 -0.0021 -0.0110 11 H :dxx -0.0000 0.0000 -0.0001 0.0014 -0.0009 -0.0345 -0.1286 12 H :dyy -0.0000 0.0000 -0.0001 0.0014 -0.0009 -0.0345 -0.1286 13 H :dzz 0.0000 0.0001 0.0001 0.0038 0.0024 -0.0408 -0.1520 14 H :fxxz -0.0000 -0.0001 -0.0001 -0.0006 0.0007 -0.0193 -0.0158 15 H :fyyz -0.0000 -0.0001 -0.0001 -0.0006 0.0007 -0.0193 -0.0158 16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0003 0.0010 -0.0181 -0.0212 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 0.0002 -0.0032 18 Cl :s 0.0024 -1.0036 0.0015 -0.0027 -0.0083 0.0104 -0.0590 19 Cl :s 0.0062 -0.0109 -0.0082 0.9449 -0.2577 0.2643 -0.1898 20 Cl :s 0.0012 0.0095 -0.0007 0.0210 0.0303 -0.1155 1.0279 21 Cl :s -0.0036 -0.0172 0.0007 -0.0387 -0.0173 -0.5300 -0.6756 22 Cl :s -0.0015 0.0009 0.0020 -0.0281 -0.1703 2.2262 -2.1369 23 Cl :pz -0.0027 -0.0052 0.9885 0.0050 0.0156 0.1296 -0.2229 24 Cl :pz -0.0087 -0.0282 -0.0367 -0.0486 -0.7206 0.0178 -0.5849 25 Cl :pz 0.0051 0.0180 0.0234 0.0038 -0.0048 -0.6063 1.1972 26 Cl :pz 0.0052 0.0174 0.0247 -0.0085 -0.0169 0.9656 -2.2977 27 Cl :pz 0.0020 0.0065 0.0077 0.0106 0.0497 -1.0365 0.9897 30 Cl :dzz -0.0006 0.0003 -0.0009 0.0052 0.0221 -0.0227 0.0948 31 Cl :dxx -0.0000 -0.0031 -0.0006 0.0042 0.0150 -0.0312 0.1628 32 Cl :dyy -0.0000 -0.0031 -0.0006 0.0042 0.0150 -0.0312 0.1628 33 Cl :dzz 0.0001 0.0043 0.0053 -0.0001 -0.0104 0.0040 0.0627 34 Cl :dxx -0.0001 0.0012 0.0002 0.0048 0.0079 -0.1984 0.3701 35 Cl :dyy -0.0001 0.0012 0.0002 0.0048 0.0079 -0.1984 0.3701 36 Cl :dzz -0.0001 0.0009 -0.0000 0.0073 0.0373 -0.1460 0.5382 37 Cl :fxxz -0.0002 -0.0010 -0.0016 0.0005 0.0020 -0.0037 0.0129 38 Cl :fyyz -0.0002 -0.0010 -0.0016 0.0005 0.0020 -0.0037 0.0129 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0024 0.0059 -0.1298 0.2981 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0024 0.0059 -0.1298 0.2981 42 Cl :fzzz -0.0001 -0.0004 -0.0009 0.0001 -0.0010 -0.1440 0.2752 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0016 -0.0046 0.0201 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0016 -0.0046 0.0201 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0013 0.0042 -0.0052 0.0252 Orbital 8 9 10 11 12 13 14 1 H :s 0.0718 -0.2481 0.0000 -0.3849 0.3328 -0.9644 -2.1243 2 H :s 0.0560 0.0126 -0.0000 -0.1976 -0.0142 -0.0219 -1.3724 3 H :s -0.6156 0.2153 0.0000 2.2003 1.8340 -3.8781 6.6546 4 H :s 0.7766 3.1336 0.0000 -0.4845 -0.4222 -2.2191 0.2262 5 H :pz -0.0378 0.1800 0.0000 -0.4980 0.0341 -0.4295 0.3110 6 H :pz 0.1317 -0.6133 -0.0000 1.8257 -0.1343 1.5291 -1.1771 7 H :pz -0.2404 0.7803 0.0000 -1.0603 1.2145 -4.2783 1.4268 8 H :dxx 0.0003 0.0050 0.0007 -0.0065 0.0055 -0.0152 -0.0196 9 H :dyy 0.0003 0.0050 -0.0007 -0.0065 0.0055 -0.0152 -0.0196 10 H :dzz 0.0023 -0.0036 -0.0000 -0.0110 -0.0020 0.0139 -0.0361 11 H :dxx 0.0227 0.0079 -0.0049 -0.1088 0.0046 0.0011 -0.5168 12 H :dyy 0.0227 0.0079 0.0049 -0.1088 0.0046 0.0011 -0.5168 13 H :dzz 0.0307 0.0298 -0.0000 -0.1232 0.0917 -0.3351 -0.4997 14 H :fxxz -0.0146 0.0722 0.0008 -0.1784 0.0141 -0.1637 0.1168 15 H :fyyz -0.0146 0.0722 -0.0008 -0.1784 0.0141 -0.1637 0.1168 16 H :fzzz -0.0111 0.0604 0.0000 -0.1923 0.0172 -0.1731 0.1036 17 Cl :s -0.0123 -0.0067 0.0000 -0.0034 0.0293 0.0121 -0.0038 18 Cl :s -0.2066 -0.1168 -0.0000 -0.0623 0.5586 0.2399 -0.0735 19 Cl :s -0.2937 -0.0878 -0.0000 -0.1901 2.0927 0.9752 -0.2107 20 Cl :s 4.1583 2.7790 -0.0000 1.6520 -10.9165 -5.9703 1.5747 21 Cl :s -1.8755 0.3328 0.0000 -1.0780 11.6940 6.2307 -2.3822 22 Cl :s -10.9228 -12.0270 0.0000 -3.3319 14.2256 13.3880 -2.5744 23 Cl :pz 0.3715 -0.7945 -0.0000 -0.4135 -0.3080 0.0985 -0.9556 24 Cl :pz 1.5745 -3.2474 -0.0000 -1.4140 -0.7083 -0.1279 -3.0739 25 Cl :pz -1.9590 3.6900 0.0000 2.1773 2.4327 -1.2887 5.5309 26 Cl :pz 3.6608 -6.1834 0.0000 -4.2026 -4.6804 1.0500 -9.8195 27 Cl :pz -1.1543 3.9506 0.0000 1.4112 0.7715 -2.3968 2.2551 28 Cl :dxx 0.1178 0.0680 -0.0682 0.0871 -0.2905 -0.1430 0.0729 29 Cl :dyy 0.1178 0.0680 0.0682 0.0871 -0.2905 -0.1430 0.0729 30 Cl :dzz 0.1157 0.0846 0.0000 -0.0582 -0.2636 -0.0616 -0.0127 31 Cl :dxx 0.5494 0.3952 -0.0528 0.2177 -1.4588 -0.8098 0.1455 32 Cl :dyy 0.5494 0.3952 0.0528 0.2177 -1.4588 -0.8098 0.1455 33 Cl :dzz 0.5723 0.3429 -0.0000 0.2155 -1.5081 -0.9651 0.3135 34 Cl :dxx 1.8638 1.7270 -0.4865 0.9291 -3.4568 -2.5103 0.3485 35 Cl :dyy 1.8638 1.7270 0.4865 0.9291 -3.4568 -2.5103 0.3485 36 Cl :dzz 2.0049 1.2869 -0.0000 0.0758 -4.2925 -0.2475 0.2475 37 Cl :fxxz -0.0174 0.0234 -0.0003 0.0158 0.0320 -0.0265 0.0475 38 Cl :fyyz -0.0174 0.0234 0.0003 0.0158 0.0320 -0.0265 0.0475 39 Cl :fzzz -0.0097 0.0077 -0.0000 0.0096 0.0210 -0.0061 0.0307 40 Cl :fxxz -0.4763 0.8023 0.0054 0.5138 0.6850 -0.3554 1.3533 41 Cl :fyyz -0.4763 0.8023 -0.0054 0.5138 0.6850 -0.3554 1.3533 42 Cl :fzzz -0.4944 0.8670 0.0000 0.5417 0.7951 -0.6539 1.4519 43 Cl :g500 0.0329 0.0165 0.0084 0.0120 -0.0832 -0.0357 0.0251 44 Cl :g500 0.0658 0.0330 -0.0000 0.0239 -0.1663 -0.0714 0.0503 45 Cl :g500 0.0620 0.0484 0.0070 0.0287 -0.1458 -0.0761 0.0056 46 Cl :g500 0.0329 0.0165 -0.0084 0.0120 -0.0832 -0.0357 0.0251 47 Cl :g500 0.0620 0.0484 -0.0070 0.0287 -0.1458 -0.0761 0.0056 48 Cl :g500 0.0280 0.0295 0.0000 0.0140 -0.0735 -0.0060 -0.0036 Orbital 15 11 H :dxx -0.0159 12 H :dyy 0.0159 28 Cl :dxx 0.4606 29 Cl :dyy -0.4606 31 Cl :dxx -0.8034 32 Cl :dyy 0.8034 34 Cl :dxx -0.5052 35 Cl :dyy 0.5052 40 Cl :fxxz 0.0394 41 Cl :fyyz -0.0394 43 Cl :g500 0.1491 45 Cl :g500 0.1501 46 Cl :g500 -0.1491 47 Cl :g500 -0.1501 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0051 0.0106 -0.4386 0.6940 -0.1080 0.6560 2 H :px 0.0001 0.0061 -0.0384 1.5737 -2.5503 0.4259 -2.4903 3 H :px 0.0001 -0.0224 0.0289 -0.9177 1.8624 -0.2296 0.3227 4 H :dxz 0.0000 -0.0006 -0.0002 -0.0023 -0.0071 0.0004 0.0161 5 H :dxz 0.0000 -0.0035 -0.0053 0.0055 0.0460 0.0082 -0.1210 6 H :fxxx -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502 7 H :fxyy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502 8 H :fxzz -0.0000 -0.0017 0.0067 -0.1657 0.2629 -0.0515 0.2617 9 Cl :px 1.0007 0.0075 -1.2367 -0.0397 0.0085 3.3012 0.2188 10 Cl :px -0.0014 -0.9482 -4.7512 -0.1002 -0.0351 10.5969 0.7579 11 Cl :px -0.0024 -0.0263 5.3730 0.1765 -0.1926 -15.9432 -0.8741 12 Cl :px -0.0011 0.0239 -8.5123 -0.2537 0.4902 26.3127 1.1598 13 Cl :px -0.0000 -0.0339 3.2842 0.3746 -0.5605 -4.8456 -0.3339 14 Cl :dxz -0.0029 0.0044 0.0021 0.1283 0.1131 -0.0295 0.7410 15 Cl :dxz 0.0082 -0.0029 -0.0194 -0.0024 0.0658 0.0567 -1.3118 16 Cl :dxz -0.0001 0.0084 -0.0340 0.5193 1.1427 -0.0537 -0.9701 17 Cl :fxxx 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041 18 Cl :fxyy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041 19 Cl :fxzz 0.0005 -0.0008 0.0150 -0.0091 0.0111 -0.0677 0.0129 20 Cl :fxxx 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137 21 Cl :fxyy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137 22 Cl :fxzz 0.0000 -0.0077 1.1500 0.0470 -0.1026 -3.6238 -0.3668 23 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489 24 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489 25 Cl :g500 -0.0008 0.0008 0.0031 0.0059 -0.0106 -0.0092 0.2397 Orbital 8 9 10 11 12 1 H :px 0.0000 0.6900 -2.1423 -0.2124 -0.0230 2 H :px -0.0000 -2.6596 8.1651 0.8131 0.0511 3 H :px 0.0000 1.4395 -1.5331 -0.2527 -1.2704 4 H :dxz -0.0000 -0.0022 0.0192 0.0073 0.1549 5 H :dxz -0.0000 0.0827 -0.1220 -0.0348 -1.6206 6 H :fxxx -0.0009 0.2571 -0.8135 -0.0802 -0.0110 7 H :fxyy 0.0027 0.2571 -0.8135 -0.0802 -0.0110 8 H :fxzz 0.0000 0.2861 -0.7953 -0.0796 -0.0126 9 Cl :px -0.0000 -0.1291 -0.2976 0.9921 0.1867 10 Cl :px -0.0000 -0.3677 -1.0797 4.6199 0.6082 11 Cl :px 0.0000 0.3326 1.7340 -11.3704 -0.1250 12 Cl :px 0.0000 -0.0944 -3.3415 30.7975 -0.8149 13 Cl :px 0.0000 -0.2166 0.7041 -2.6822 0.0250 14 Cl :dxz -0.0000 -0.5243 0.1856 0.0334 -0.2795 15 Cl :dxz 0.0000 0.8350 -0.2469 -0.0622 0.4539 16 Cl :dxz 0.0000 1.1286 -0.1130 -0.0919 -1.0135 17 Cl :fxxx 0.0216 -0.0161 0.0048 -0.1844 0.0266 18 Cl :fxyy -0.0649 -0.0161 0.0048 -0.1844 0.0266 19 Cl :fxzz -0.0000 0.0481 0.0516 -0.1787 -0.0717 20 Cl :fxxx -0.2167 0.1613 0.5575 -4.1979 0.0209 21 Cl :fxyy 0.6501 0.1613 0.5575 -4.1979 0.0209 22 Cl :fxzz 0.0000 -0.6371 0.0644 -4.1753 0.8793 23 Cl :g500 0.0007 -0.1684 0.0475 0.0114 -0.0693 24 Cl :g500 -0.0022 -0.1684 0.0475 0.0114 -0.0693 25 Cl :g500 -0.0000 -0.1611 0.0362 0.0097 -0.0458 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0051 0.0106 -0.4386 0.6940 -0.1080 0.6560 2 H :py 0.0001 0.0061 -0.0384 1.5737 -2.5503 0.4259 -2.4903 3 H :py 0.0001 -0.0224 0.0289 -0.9177 1.8624 -0.2296 0.3227 4 H :dyz 0.0000 -0.0006 -0.0002 -0.0023 -0.0071 0.0004 0.0161 5 H :dyz 0.0000 -0.0035 -0.0053 0.0055 0.0460 0.0082 -0.1210 6 H :fxxy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502 7 H :fyyy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502 8 H :fyzz -0.0000 -0.0017 0.0067 -0.1657 0.2629 -0.0515 0.2617 9 Cl :py 1.0007 0.0075 -1.2367 -0.0397 0.0085 3.3012 0.2188 10 Cl :py -0.0014 -0.9482 -4.7512 -0.1002 -0.0351 10.5969 0.7579 11 Cl :py -0.0024 -0.0263 5.3730 0.1765 -0.1926 -15.9432 -0.8741 12 Cl :py -0.0011 0.0239 -8.5123 -0.2537 0.4902 26.3127 1.1598 13 Cl :py -0.0000 -0.0339 3.2842 0.3746 -0.5605 -4.8456 -0.3339 14 Cl :dyz -0.0029 0.0044 0.0021 0.1283 0.1131 -0.0295 0.7410 15 Cl :dyz 0.0082 -0.0029 -0.0194 -0.0024 0.0658 0.0567 -1.3118 16 Cl :dyz -0.0001 0.0084 -0.0340 0.5193 1.1427 -0.0537 -0.9701 17 Cl :fxxy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041 18 Cl :fyyy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041 19 Cl :fyzz 0.0005 -0.0008 0.0150 -0.0091 0.0111 -0.0677 0.0129 20 Cl :fxxy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137 21 Cl :fyyy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137 22 Cl :fyzz 0.0000 -0.0077 1.1500 0.0470 -0.1026 -3.6238 -0.3668 23 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489 24 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489 25 Cl :g500 -0.0008 0.0008 0.0031 0.0059 -0.0106 -0.0092 0.2397 Orbital 8 9 10 11 12 1 H :py 0.0000 0.6900 -2.1423 -0.2124 -0.0230 2 H :py -0.0000 -2.6596 8.1651 0.8131 0.0511 3 H :py 0.0000 1.4395 -1.5331 -0.2527 -1.2704 4 H :dyz -0.0000 -0.0022 0.0192 0.0073 0.1549 5 H :dyz 0.0000 0.0827 -0.1220 -0.0348 -1.6206 6 H :fxxy 0.0027 0.2571 -0.8135 -0.0802 -0.0110 7 H :fyyy -0.0009 0.2571 -0.8135 -0.0802 -0.0110 8 H :fyzz 0.0000 0.2861 -0.7953 -0.0796 -0.0126 9 Cl :py -0.0000 -0.1291 -0.2976 0.9921 0.1867 10 Cl :py -0.0000 -0.3677 -1.0797 4.6199 0.6082 11 Cl :py 0.0000 0.3326 1.7340 -11.3704 -0.1250 12 Cl :py 0.0000 -0.0944 -3.3415 30.7975 -0.8149 13 Cl :py 0.0000 -0.2166 0.7041 -2.6822 0.0250 14 Cl :dyz -0.0000 -0.5243 0.1856 0.0334 -0.2795 15 Cl :dyz 0.0000 0.8350 -0.2469 -0.0622 0.4539 16 Cl :dyz 0.0000 1.1286 -0.1130 -0.0919 -1.0135 17 Cl :fxxy -0.0649 -0.0161 0.0048 -0.1844 0.0266 18 Cl :fyyy 0.0216 -0.0161 0.0048 -0.1844 0.0266 19 Cl :fyzz -0.0000 0.0481 0.0516 -0.1787 -0.0717 20 Cl :fxxy 0.6501 0.1613 0.5575 -4.1979 0.0209 21 Cl :fyyy -0.2167 0.1613 0.5575 -4.1979 0.0209 22 Cl :fyzz 0.0000 -0.6371 0.0644 -4.1753 0.8793 23 Cl :g500 -0.0022 -0.1684 0.0475 0.0114 -0.0693 24 Cl :g500 0.0007 -0.1684 0.0475 0.0114 -0.0693 25 Cl :g500 -0.0000 -0.1611 0.0362 0.0097 -0.0458 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0013 -0.0063 0.0358 -0.1384 -0.0000 0.0322 -0.0113 2 H :dxy 0.0099 0.0319 -0.2423 1.1063 0.0000 -0.2322 0.1402 3 H :fxyz -0.0016 -0.0076 0.0101 -0.0075 0.0000 0.1507 -0.0540 4 Cl :dxy 0.1364 -0.9212 -0.0820 0.0306 0.0000 -0.2137 -0.3187 5 Cl :dxy 0.1056 1.6068 0.1592 -0.0625 -0.0000 -1.2025 -2.1578 6 Cl :dxy 0.9730 1.0105 0.1535 -0.2585 0.0000 -0.2616 -0.5604 7 Cl :fxyz 0.0006 0.0121 -0.0941 -0.0323 0.0000 -0.2536 0.1787 8 Cl :fxyz -0.0108 -0.0788 0.9594 0.5563 -0.0000 0.0853 -0.0576 9 Cl :g500 -0.0168 -0.2981 -0.0294 0.0084 -0.2887 0.1213 0.4268 10 Cl :g500 -0.0168 -0.2981 -0.0294 0.0084 0.2887 0.1213 0.4268 11 Cl :g500 -0.0141 -0.3002 -0.0318 0.0599 0.0000 0.7341 0.0563 Orbital 8 9 10 1 H :dxy 0.0051 0.0863 -1.2401 2 H :dxy -0.2070 0.1460 0.6973 3 H :fxyz 0.0074 1.0319 0.1289 4 Cl :dxy 0.0118 0.1001 -0.1969 5 Cl :dxy 0.0316 -0.1318 0.6898 6 Cl :dxy 0.0567 -0.0217 -0.1096 7 Cl :fxyz 1.2369 0.0008 -0.0525 8 Cl :fxyz -0.7501 0.2153 0.1623 9 Cl :g500 -0.0380 0.0418 -0.0575 10 Cl :g500 -0.0380 0.0418 -0.0575 11 Cl :g500 0.1713 -0.2635 -0.1313 Total CPU time used in SIRIUS : 1.46 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Wed Jan 22 19:19:49 2020 Host name : nazare086.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 : -460.4548534485943492 Iter. 1: Coupled cluster CC2 energy : -460.4548131710012626 Iter. 2: Coupled cluster CC2 energy : -460.4561881562774488 Iter. 3: Coupled cluster CC2 energy : -460.4563072242435737 Iter. 4: Coupled cluster CC2 energy : -460.4562629536920326 Iter. 5: Coupled cluster CC2 energy : -460.4562649231609726 Iter. 6: Coupled cluster CC2 energy : -460.4562663097801760 Iter. 7: Coupled cluster CC2 energy : -460.4562658751299864 Iter. 8: Coupled cluster CC2 energy : -460.4562658389597800 Iter. 9: Coupled cluster CC2 energy : -460.4562658576335252 Iter. 10: Coupled cluster CC2 energy : -460.4562658604162380 CC2 energy converged to within 0.10D-07 is -460.456265860416 Final 2-norm of the CC vector function: 1.11604924D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0982592738 Total MP2 energy: -460.4548534486 Total CC2 energy: -460.4562658604 +--------------------------------------------+ ! 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.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4176534987 11.3649298208 2 0.5068723642 13.7926986467 3 0.5476093396 14.9012081365 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.038612361678759 @@ 1 2 -459.949393496250366 @@ 1 3 -459.908656520828060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9046 % Double Excitation Contribution : 3.0954 % ||T1||/||T2|| : 5.5952 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 | | 0.924935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.035408 | | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.045459 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.043490 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.036436 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.036436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2267 % Double Excitation Contribution : 2.7733 % ||T1||/||T2|| : 5.9210 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 | | 0.681910 | | 3 3 | 1 2 | 285 | | -0.681910 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047224 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3647 % Double Excitation Contribution : 3.6353 % ||T1||/||T2|| : 5.1486 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 | | 0.241338 | | 1 1 | 2 5 | 174 | | 0.466067 | | 1 1 | 3 5 | 175 | | 0.424993 | | 2 2 | 1 2 | 239 | | 0.456048 | | 2 2 | 2 2 | 240 | | -0.197198 | | 3 3 | 1 2 | 285 | | 0.456048 | | 3 3 | 2 2 | 286 | | -0.197198 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.043049 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.043049 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.051523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038133 -------------------------- 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.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3055850735 8.3153928432 2 0.4731208412 12.8742729885 3 0.4931094720 13.4181913003 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.150680786938210 @@ 1 2 -459.983145019184008 @@ 1 3 -459.963156388411335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4008 % Double Excitation Contribution (+/-): 0.1674 % / 0.4317 % ||T1||/||T2|| : 12.8802 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 | | 0.881398 | | 1 1 | 2 5 | 174 | | -0.357696 | | 1 1 | 4 5 | 176 | | 0.261076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2477 % Double Excitation Contribution (+/-): 0.2915 % / 0.4608 % ||T1||/||T2|| : 11.4859 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 | | 0.659686 | | 2 2 | 2 2 | 240 | | -0.205383 | | 3 3 | 1 2 | 285 | | 0.659686 | | 3 3 | 2 2 | 286 | | -0.205383 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0955 % Double Excitation Contribution (+/-): 0.2445 % / 0.6600 % ||T1||/||T2|| : 10.4673 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 | | -0.671309 | | 3 3 | 1 2 | 285 | | 0.671309 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019021 ******************************************************************************* -------------------------- 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 0.2530935128 6.8870248187 2 0.4272881559 11.6271021785 3 0.4716166685 12.8333423661 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.203172347585962 @@ 2 2 -460.028977704520116 @@ 2 3 -459.984649191926735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2084 % Double Excitation Contribution : 3.7916 % ||T1||/||T2|| : 5.0373 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 | | 0.927412 | | 1 2 | 2 2 | 160 | | -0.238929 | | 1 2 | 4 2 | 162 | | 0.196292 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.074201 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.039927 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.047986 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.039026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2465 % Double Excitation Contribution : 3.7535 % ||T1||/||T2|| : 5.0638 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 | | 0.228843 | | 1 2 | 2 2 | 160 | | 0.858026 | | 1 2 | 3 2 | 161 | | 0.388402 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.044184 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.055256 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5362 % Double Excitation Contribution : 3.4638 % ||T1||/||T2|| : 5.2792 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 | | -0.380122 | | 1 2 | 3 2 | 161 | | 0.896068 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069072 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037222 ******************************************************************************* -------------------------- 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 0.2316075716 6.3023626181 2 0.4082970154 11.1103269576 3 0.4627500019 12.5920680958 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.224658288767330 @@ 2 2 -460.047968845024116 @@ 2 3 -459.993515858483136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0007 % Double Excitation Contribution (+/-): 0.2270 % / 0.7723 % ||T1||/||T2|| : 9.9534 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 | | 0.921154 | | 1 2 | 2 2 | 160 | | -0.286989 | | 1 2 | 4 2 | 162 | | 0.222208 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.031066 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9405 % Double Excitation Contribution (+/-): 0.3058 % / 0.7537 % ||T1||/||T2|| : 9.6635 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 | | 0.259317 | | 1 2 | 2 2 | 160 | | 0.829168 | | 1 2 | 3 2 | 161 | | 0.444681 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020837 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.025232 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.025156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8868 % Double Excitation Contribution (+/-): 0.3190 % / 0.7942 % ||T1||/||T2|| : 9.4249 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 | | -0.425174 | | 1 2 | 3 2 | 161 | | 0.881219 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027908 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.021334 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021102 ******************************************************************************* -------------------------- 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 0.2530935128 6.8870248187 2 0.4272881559 11.6271021785 3 0.4716166685 12.8333423661 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.203172347585962 @@ 3 2 -460.028977704520116 @@ 3 3 -459.984649191926735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2084 % Double Excitation Contribution : 3.7916 % ||T1||/||T2|| : 5.0373 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 | | 0.927412 | | 1 3 | 2 2 | 182 | | -0.238929 | | 1 3 | 4 2 | 184 | | 0.196292 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.047986 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.074201 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.039927 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.039026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2465 % Double Excitation Contribution : 3.7535 % ||T1||/||T2|| : 5.0638 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 | | 0.228843 | | 1 3 | 2 2 | 182 | | 0.858026 | | 1 3 | 3 2 | 183 | | 0.388402 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.044184 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065336 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.055256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5362 % Double Excitation Contribution : 3.4638 % ||T1||/||T2|| : 5.2792 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 | | -0.380122 | | 1 3 | 3 2 | 183 | | 0.896068 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051596 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037222 ******************************************************************************* -------------------------- 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 0.2316075716 6.3023626181 2 0.4082970154 11.1103269576 3 0.4627500019 12.5920680958 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.224658288767273 @@ 3 2 -460.047968845024116 @@ 3 3 -459.993515858483136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0007 % Double Excitation Contribution (+/-): 0.2270 % / 0.7723 % ||T1||/||T2|| : 9.9534 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 | | 0.921154 | | 1 3 | 2 2 | 182 | | -0.286989 | | 1 3 | 4 2 | 184 | | 0.222208 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025055 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.031066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9405 % Double Excitation Contribution (+/-): 0.3058 % / 0.7537 % ||T1||/||T2|| : 9.6635 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 | | 0.259317 | | 1 3 | 2 2 | 182 | | 0.829168 | | 1 3 | 3 2 | 183 | | 0.444681 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020837 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.025232 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.025156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8868 % Double Excitation Contribution (+/-): 0.3190 % / 0.7942 % ||T1||/||T2|| : 9.4249 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 | | -0.425174 | | 1 3 | 3 2 | 183 | | 0.881219 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.021334 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025148 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021102 ******************************************************************************* -------------------------- 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 0.5068723042 13.7926970137 2 0.5095402419 13.8652952917 3 0.5503575939 14.9759919415 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.949393556263203 @@ 4 2 -459.946725618557309 @@ 4 3 -459.905908266478718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7332 % Double Excitation Contribution : 3.2668 % ||T1||/||T2|| : 5.4416 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 | | 0.680175 | | 3 2 | 1 2 | 79 | | 0.680179 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050302 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043902 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043902 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8846 % Double Excitation Contribution : 3.1154 % ||T1||/||T2|| : 5.5766 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 | | -0.673758 | | 3 2 | 1 2 | 79 | | 0.673765 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041234 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041234 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041233 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0604 % Double Excitation Contribution : 2.9396 % ||T1||/||T2|| : 5.7461 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 | | 0.669504 | | 3 2 | 2 2 | 80 | | -0.669519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008432 | | 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007380 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008432 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010274 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008648 | | 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007380 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010273 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008648 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009532 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011985 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027935 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011247 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012025 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027934 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012025 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.014811 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014811 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.007907 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027934 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012024 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014811 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009532 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.007907 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011985 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027934 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011247 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012024 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.014811 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.013604 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010238 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007197 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007198 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.013604 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.013604 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.013604 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010238 | | 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.007198 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010238 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010238 | | 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007197 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008417 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.007983 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.024485 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.012495 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012614 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.016997 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008877 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.009372 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.008417 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.020394 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012495 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010781 | | 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.007853 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011920 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008470 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.008776 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011654 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009194 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014655 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007497 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011741 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029705 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009733 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014746 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011654 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007397 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007307 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | -0.007096 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.008478 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014655 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007497 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008417 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011741 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012403 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.007646 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.007690 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.007860 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014655 | | 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.007383 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007497 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.020542 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009733 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012588 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011654 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.007746 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011654 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.007983 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011741 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011741 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.024484 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.012494 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012614 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.016997 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008877 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.009372 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.008416 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014745 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011654 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007397 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.020394 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012495 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010780 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.007746 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011654 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011654 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009194 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.020542 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009733 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007307 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | 0.007096 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.008478 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012403 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.007646 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.007690 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.007859 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014655 | | 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.007382 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007497 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012588 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011654 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029705 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009733 | | 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.007852 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011920 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008470 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.008776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.006858 ******************************************************************************* -------------------------- 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 0.4931087157 13.4181707211 2 0.5108637372 13.9013094312 3 0.5279310997 14.3657359902 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.963157144683919 @@ 4 2 -459.945402123241252 @@ 4 3 -459.928334760719508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0955 % Double Excitation Contribution (+/-): 0.2445 % / 0.6600 % ||T1||/||T2|| : 10.4672 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 | | 0.671306 | | 3 2 | 1 2 | 79 | | 0.671307 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019065 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9619 % Double Excitation Contribution (+/-): 0.2581 % / 0.7800 % ||T1||/||T2|| : 9.7636 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 | | 0.683101 | | 3 2 | 1 2 | 79 | | -0.683099 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024177 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2065 % Double Excitation Contribution (+/-): 0.2074 % / 0.5862 % ||T1||/||T2|| : 11.1811 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 | | 0.663055 | | 3 2 | 2 2 | 80 | | 0.663063 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004044 | | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004011 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004044 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004991 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004181 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004011 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004991 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004180 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.003626 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004222 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008457 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005024 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005748 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012973 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005822 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004156 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004749 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006729 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004014 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.003626 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005748 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012973 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005822 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006729 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004156 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004013 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004221 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008457 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004749 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005023 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.004718 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004519 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007137 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.003654 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006505 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007137 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004101 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.003653 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005038 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.003570 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004519 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005617 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005038 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004318 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003570 | | 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | -0.003626 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.004718 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004330 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012697 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011206 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007148 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005727 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006019 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007619 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.007931 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003606 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004309 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004487 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.004120 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005510 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009280 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.003867 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005692 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004911 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003871 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004457 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003983 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003739 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006112 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014030 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003736 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006588 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004150 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003573 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003661 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004112 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005452 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007388 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005902 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.003679 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.003691 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.003715 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006259 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007190 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003699 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009875 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003972 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003729 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004174 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006065 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005739 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004331 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005449 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006108 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012699 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011208 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007147 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005727 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006019 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007619 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.007930 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003606 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004309 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004487 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.004120 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006587 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004150 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005508 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009277 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.003866 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005691 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004911 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007388 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009875 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003973 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003573 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003661 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004112 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005901 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.003679 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.003691 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.003715 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006259 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007189 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003699 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006065 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005739 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014031 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003736 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003871 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003728 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004455 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004174 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003983 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.003563 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 : -460.4562658604162380 Iter. 1: Coupled cluster CCSD energy : -460.4653300873401349 Iter. 2: Coupled cluster CCSD energy : -460.4704898197230705 Iter. 3: Coupled cluster CCSD energy : -460.4704655592208837 Iter. 4: Coupled cluster CCSD energy : -460.4704424934468534 Iter. 5: Coupled cluster CCSD energy : -460.4704572751596174 Iter. 6: Coupled cluster CCSD energy : -460.4704580242669181 Iter. 7: Coupled cluster CCSD energy : -460.4704575259136163 Iter. 8: Coupled cluster CCSD energy : -460.4704577413583593 Iter. 9: Coupled cluster CCSD energy : -460.4704577143367601 Iter. 10: Coupled cluster CCSD energy : -460.4704576939773801 Iter. 11: Coupled cluster CCSD energy : -460.4704576930865869 CCSD energy converged to within 0.10D-07 is -460.470457693087 Final 2-norm of the CC vector function: 2.16476829D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0982592738 Total RSTAR energy: -460.4562658604 Total CCSD energy: -460.4704576931 +--------------------------------------------+ ! 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 0.4151826004 11.2976932573 2 0.5037797503 13.7085443436 3 0.5459720729 14.8566558445 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.055275092666420 @@ 1 2 -459.966677942751346 @@ 1 3 -459.924485620153064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5087 % Double Excitation Contribution : 4.4913 % ||T1||/||T2|| : 4.6114 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 | | 0.912044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.062753 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051648 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.047142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9169 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2905 % Double Excitation Contribution : 3.7095 % ||T1||/||T2|| : 5.0949 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 | | 0.676889 | | 3 3 | 1 2 | 285 | | -0.676889 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051486 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.051486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2463 % Double Excitation Contribution : 4.7537 % ||T1||/||T2|| : 4.4762 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 | | 0.240951 | | 1 1 | 2 5 | 174 | | 0.505003 | | 1 1 | 3 5 | 175 | | 0.445863 | | 2 2 | 1 2 | 239 | | 0.412104 | | 2 2 | 2 2 | 240 | | -0.208991 | | 3 3 | 1 2 | 285 | | 0.412104 | | 3 3 | 2 2 | 286 | | -0.208991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.011974 | | 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.016001 | | 1 1 1 1 | 4 1 5 4 | 176 130 | 15530 | -0.012891 | | 1 1 1 1 | 2 2 5 4 | 174 131 | 15182 | 0.031548 | | 1 1 1 1 | 3 2 5 4 | 175 131 | 15356 | 0.015855 | | 1 1 1 1 | 6 2 5 4 | 178 131 | 15884 | -0.013989 | | 1 1 1 1 | 2 3 5 4 | 174 132 | 15183 | 0.025806 | | 1 1 1 1 | 3 3 5 4 | 175 132 | 15357 | 0.015543 | | 1 1 1 1 | 2 6 5 4 | 174 135 | 15186 | -0.012625 | | 1 1 1 1 | 3 6 5 4 | 175 135 | 15360 | -0.009128 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.036106 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.030154 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.016456 | | 1 1 1 1 | 7 1 5 5 | 179 173 | 16104 | -0.009410 | | 1 1 1 1 | 8 1 5 5 | 180 173 | 16283 | -0.012400 | | 1 1 1 1 | 9 1 5 5 | 181 173 | 16463 | -0.020577 | | 1 1 1 1 | 11 1 5 5 | 183 173 | 16826 | -0.013892 | | 1 1 1 1 | 3 2 5 5 | 175 174 | 15399 | 0.012059 | | 1 1 1 1 | 4 2 5 5 | 176 174 | 15574 | 0.015207 | | 1 1 1 1 | 6 2 5 5 | 178 174 | 15927 | -0.011340 | | 1 1 1 1 | 3 3 5 5 | 175 175 | 15400 | -0.013578 | | 1 1 1 1 | 6 3 5 5 | 178 175 | 15928 | -0.009125 | | 1 1 1 1 | 9 3 5 5 | 181 175 | 16465 | -0.013429 | | 1 1 1 1 | 6 4 5 5 | 178 176 | 15929 | 0.014719 | | 2 1 2 1 | 1 1 2 4 | 239 130 | 28571 | 0.010105 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.023593 | | 2 1 2 1 | 3 2 2 4 | 241 131 | 29051 | 0.009789 | | 2 1 2 1 | 5 2 2 4 | 243 131 | 29534 | 0.011904 | | 2 1 2 1 | 2 3 2 4 | 240 132 | 28812 | 0.015810 | | 2 1 2 1 | 5 3 2 4 | 243 132 | 29535 | 0.011321 | | 2 1 2 1 | 1 4 2 4 | 239 133 | 28574 | 0.009634 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041290 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.019894 | | 2 1 2 1 | 1 2 2 5 | 239 174 | 28615 | 0.018997 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | -0.013384 | | 2 1 2 1 | 4 2 2 5 | 242 174 | 29335 | 0.010967 | | 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | 0.009073 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.013516 | | 2 1 2 1 | 4 3 2 5 | 242 175 | 29336 | 0.013080 | | 2 1 2 1 | 1 4 2 5 | 239 176 | 28617 | 0.015780 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014485 | | 3 1 3 1 | 1 1 2 4 | 285 130 | 40600 | 0.010105 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.023593 | | 3 1 3 1 | 3 2 2 4 | 287 131 | 41172 | 0.009789 | | 3 1 3 1 | 5 2 2 4 | 289 131 | 41747 | 0.011904 | | 3 1 3 1 | 2 3 2 4 | 286 132 | 40887 | 0.015810 | | 3 1 3 1 | 5 3 2 4 | 289 132 | 41748 | 0.011321 | | 3 1 3 1 | 1 4 2 4 | 285 133 | 40603 | 0.009634 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.041290 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.019894 | | 3 1 3 1 | 1 2 2 5 | 285 174 | 40644 | 0.018997 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013384 | | 3 1 3 1 | 4 2 2 5 | 288 174 | 41502 | 0.010967 | | 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009073 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013516 | | 3 1 3 1 | 4 3 2 5 | 288 175 | 41503 | 0.013080 | | 3 1 3 1 | 1 4 2 5 | 285 176 | 40646 | 0.015780 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.014485 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.030288 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.008750 | | 2 2 2 2 | 4 1 2 2 | 242 239 | 29400 | 0.010423 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.010442 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.009204 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.042599 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.030288 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.008750 | | 3 3 3 3 | 4 1 2 2 | 288 285 | 41613 | 0.010423 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.010442 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.009204 | | 2 2 1 1 | 2 1 5 4 | 94 70 | 51719 | 0.014299 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.008767 | | 2 2 1 1 | 2 1 5 5 | 94 93 | 51742 | -0.018638 | | 1 2 2 1 | 2 1 2 4 | 160 70 | 60068 | -0.009008 | | 1 2 2 1 | 5 1 2 4 | 163 70 | 60551 | -0.014720 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.013035 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.009578 | | 1 2 2 1 | 1 1 2 5 | 159 93 | 59932 | 0.012256 | | 1 2 2 1 | 2 1 2 5 | 160 93 | 60091 | 0.012907 | | 1 2 2 1 | 3 1 2 5 | 161 93 | 60251 | 0.010110 | | 1 2 2 1 | 4 1 2 5 | 162 93 | 60412 | 0.009986 | | 1 2 2 1 | 5 1 2 5 | 163 93 | 60574 | 0.018144 | | 1 2 2 1 | 6 1 2 5 | 164 93 | 60737 | -0.009024 | | 1 2 2 1 | 1 2 2 5 | 159 94 | 59933 | -0.015837 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008731 | | 1 2 2 1 | 2 3 2 5 | 160 95 | 60093 | -0.011721 | | 1 2 2 1 | 3 3 2 5 | 161 95 | 60253 | -0.010753 | | 4 2 3 1 | 1 1 2 4 | 213 70 | 69926 | 0.014720 | | 4 2 3 1 | 1 1 2 5 | 213 93 | 69949 | -0.018144 | | 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | 0.016710 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.015905 | | 1 1 2 2 | 6 1 2 2 | 164 159 | 60803 | -0.010711 | | 1 1 2 2 | 4 2 2 2 | 162 160 | 60479 | 0.013544 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012869 | | 1 1 2 2 | 4 3 2 2 | 162 161 | 60480 | 0.008790 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.020748 | | 1 1 2 2 | 6 3 2 2 | 164 161 | 60805 | -0.009007 | | 1 1 2 2 | 10 5 2 2 | 168 163 | 61469 | 0.009855 | | 4 1 3 2 | 1 1 2 2 | 213 159 | 70015 | -0.015905 | | 4 1 3 2 | 1 2 2 2 | 213 160 | 70016 | -0.012869 | | 4 1 3 2 | 1 3 2 2 | 213 161 | 70017 | -0.020748 | | 4 4 3 3 | 2 1 2 2 | 214 213 | 70282 | 0.009855 | | 3 3 1 1 | 2 1 5 4 | 94 70 | 76695 | 0.014299 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.008767 | | 3 3 1 1 | 2 1 5 5 | 94 93 | 76718 | -0.018638 | | 4 3 2 1 | 1 1 2 4 | 127 70 | 80325 | 0.014720 | | 4 3 2 1 | 1 1 2 5 | 127 93 | 80348 | -0.018144 | | 1 3 3 1 | 2 1 2 4 | 182 70 | 88795 | -0.009008 | | 1 3 3 1 | 5 1 2 4 | 185 70 | 89344 | 0.014720 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013035 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009578 | | 1 3 3 1 | 1 1 2 5 | 181 93 | 88637 | 0.012256 | | 1 3 3 1 | 2 1 2 5 | 182 93 | 88818 | 0.012907 | | 1 3 3 1 | 3 1 2 5 | 183 93 | 89000 | 0.010110 | | 1 3 3 1 | 4 1 2 5 | 184 93 | 89183 | 0.009986 | | 1 3 3 1 | 5 1 2 5 | 185 93 | 89367 | -0.018144 | | 1 3 3 1 | 6 1 2 5 | 186 93 | 89552 | -0.009024 | | 1 3 3 1 | 1 2 2 5 | 181 94 | 88638 | -0.015837 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.008731 | | 1 3 3 1 | 2 3 2 5 | 182 95 | 88820 | -0.011721 | | 1 3 3 1 | 3 3 2 5 | 183 95 | 89002 | -0.010753 | | 4 4 2 2 | 2 1 2 2 | 128 127 | 80509 | 0.009855 | | 1 4 3 2 | 1 1 2 2 | 181 127 | 88671 | -0.015905 | | 1 4 3 2 | 2 1 2 2 | 182 127 | 88852 | -0.012869 | | 1 4 3 2 | 3 1 2 2 | 183 127 | 89034 | -0.020748 | | 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.016710 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015905 | | 1 1 3 3 | 6 1 2 2 | 186 181 | 89640 | -0.010711 | | 1 1 3 3 | 4 2 2 2 | 184 182 | 89272 | 0.013544 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.012869 | | 1 1 3 3 | 4 3 2 2 | 184 183 | 89273 | 0.008790 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.020748 | | 1 1 3 3 | 6 3 2 2 | 186 183 | 89642 | -0.009007 | | 1 1 3 3 | 10 5 2 2 | 190 185 | 90394 | 0.009855 | | 2 3 3 2 | 1 1 2 2 | 125 79 | 105059 | 0.009457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.008721 -------------------------- 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 0.3031145816 8.2481673383 2 0.4710756558 12.8186206614 3 0.4906290236 13.3506948661 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.167343111533341 @@ 1 2 -459.999382037307271 @@ 1 3 -459.979828669472568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2008 % Double Excitation Contribution (+/-): 0.1697 % / 0.6295 % ||T1||/||T2|| : 11.1411 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 | | 0.878789 | | 1 1 | 2 5 | 174 | | -0.360416 | | 1 1 | 4 5 | 176 | | 0.263045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0772 % Double Excitation Contribution (+/-): 0.3040 % / 0.6188 % ||T1||/||T2|| : 10.3618 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 | | 0.651155 | | 2 2 | 2 2 | 240 | | -0.229505 | | 3 3 | 1 2 | 285 | | 0.651155 | | 3 3 | 2 2 | 286 | | -0.229505 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9050 % Double Excitation Contribution (+/-): 0.2189 % / 0.8761 % ||T1||/||T2|| : 9.5039 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 | | -0.666622 | | 2 2 | 2 2 | 240 | | 0.207661 | | 3 3 | 1 2 | 285 | | 0.666622 | | 3 3 | 2 2 | 286 | | -0.207661 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 ******************************************************************************* -------------------------- 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 0.2488414715 6.7713208893 2 0.4254300978 11.5765418461 3 0.4704311041 12.8010815169 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.221616221553347 @@ 2 2 -460.045027595272074 @@ 2 3 -460.000026589025310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1697 % Double Excitation Contribution : 5.8303 % ||T1||/||T2|| : 4.0189 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 | | 0.911554 | | 1 2 | 2 2 | 160 | | -0.252325 | | 1 2 | 4 2 | 162 | | 0.200825 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.051025 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.103032 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.051845 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.053859 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.050422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194082 Printed all double excitations greater than 0.048292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2721 % Double Excitation Contribution : 4.7279 % ||T1||/||T2|| : 4.4890 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 | | 0.246231 | | 1 2 | 2 2 | 160 | | 0.834460 | | 1 2 | 3 2 | 161 | | 0.414779 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.061826 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.066370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7841 % Double Excitation Contribution : 4.2159 % ||T1||/||T2|| : 4.7665 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 | | -0.402584 | | 1 2 | 3 2 | 161 | | 0.879600 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072613 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195739 Printed all double excitations greater than 0.041065 ******************************************************************************* -------------------------- 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 0.2288151879 6.2263779906 2 0.4067072691 11.0670677600 3 0.4619008805 12.5689623271 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.241642505200389 @@ 2 2 -460.063750424002592 @@ 2 3 -460.008556812552854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6200 % Double Excitation Contribution (+/-): 0.1871 % / 1.1929 % ||T1||/||T2|| : 8.4537 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 | | 0.914542 | | 1 2 | 2 2 | 160 | | -0.297775 | | 1 2 | 4 2 | 162 | | 0.226445 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043453 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.024324 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.025241 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7774 % Double Excitation Contribution (+/-): 0.2601 % / 0.9625 % ||T1||/||T2|| : 8.9887 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 | | 0.268156 | | 1 2 | 2 2 | 160 | | 0.812184 | | 1 2 | 3 2 | 161 | | 0.467370 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7524 % Double Excitation Contribution (+/-): 0.2656 % / 0.9820 % ||T1||/||T2|| : 8.8967 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 | | -0.444390 | | 1 2 | 3 2 | 161 | | 0.868156 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.023595 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029709 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022339 ******************************************************************************* -------------------------- 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 0.2488414715 6.7713208893 2 0.4254300978 11.5765418461 3 0.4704311041 12.8010815169 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.221616221553063 @@ 3 2 -460.045027595271961 @@ 3 3 -460.000026589025197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1697 % Double Excitation Contribution : 5.8303 % ||T1||/||T2|| : 4.0189 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 | | 0.911554 | | 1 3 | 2 2 | 182 | | -0.252325 | | 1 3 | 4 2 | 184 | | 0.200825 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.051025 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.050422 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.103032 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.051845 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.053859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194082 Printed all double excitations greater than 0.048292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2721 % Double Excitation Contribution : 4.7279 % ||T1||/||T2|| : 4.4890 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 | | 0.246231 | | 1 3 | 2 2 | 182 | | 0.834460 | | 1 3 | 3 2 | 183 | | 0.414779 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.066370 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.061826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7841 % Double Excitation Contribution : 4.2159 % ||T1||/||T2|| : 4.7665 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 | | -0.402584 | | 1 3 | 3 2 | 183 | | 0.879600 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050280 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195739 Printed all double excitations greater than 0.041065 ******************************************************************************* -------------------------- 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 0.2288151879 6.2263779907 2 0.4067072691 11.0670677600 3 0.4619008805 12.5689623271 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.241642505200218 @@ 3 2 -460.063750424002421 @@ 3 3 -460.008556812552683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6200 % Double Excitation Contribution (+/-): 0.1871 % / 1.1929 % ||T1||/||T2|| : 8.4537 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 | | 0.914542 | | 1 3 | 2 2 | 182 | | -0.297775 | | 1 3 | 4 2 | 184 | | 0.226445 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026695 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043453 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.024324 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.025241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7774 % Double Excitation Contribution (+/-): 0.2601 % / 0.9625 % ||T1||/||T2|| : 8.9887 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 | | 0.268156 | | 1 3 | 2 2 | 182 | | 0.812184 | | 1 3 | 3 2 | 183 | | 0.467370 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7524 % Double Excitation Contribution (+/-): 0.2656 % / 0.9820 % ||T1||/||T2|| : 8.8967 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 | | -0.444390 | | 1 3 | 3 2 | 183 | | 0.868156 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.023595 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025410 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022339 ******************************************************************************* -------------------------- 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 0.5037795631 13.7085392479 2 0.5062377527 13.7754299892 3 0.5451324836 14.8338094566 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.966678130013577 @@ 4 2 -459.964219940427483 @@ 4 3 -459.925325209484413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7140 % Double Excitation Contribution : 4.2860 % ||T1||/||T2|| : 4.7257 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 | | 0.674860 | | 3 2 | 1 2 | 79 | | 0.674860 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056469 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046194 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.046194 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8912 % Double Excitation Contribution : 4.1088 % ||T1||/||T2|| : 4.8309 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 | | -0.667302 | | 3 2 | 1 2 | 79 | | 0.667302 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.043146 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043146 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043146 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.043146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8257 % Double Excitation Contribution : 4.1743 % ||T1||/||T2|| : 4.7913 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 | | 0.661283 | | 3 2 | 2 2 | 80 | | -0.661280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008307 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008307 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009893 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.008176 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010371 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009893 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.008176 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010371 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012929 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014115 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033023 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014256 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015860 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033023 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015860 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008507 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.017778 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.008507 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017778 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010601 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033023 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.008507 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015860 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017778 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012929 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010601 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014115 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033023 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008507 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014256 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015860 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.017778 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.022327 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010123 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011319 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011196 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.008403 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.022328 | | 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.008403 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.022328 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.008403 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010123 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010123 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011319 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011319 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.022328 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010123 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011319 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011196 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011196 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011196 | | 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.008403 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011269 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009273 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.023895 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011713 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012370 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017692 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008939 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011108 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011269 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.021475 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.013158 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011853 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011427 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008399 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009481 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016250 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010059 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021110 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011687 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.013491 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.035536 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008360 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017107 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016250 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010297 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | -0.008342 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009043 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021110 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011687 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011269 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.013491 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009428 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016766 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010823 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.009971 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021110 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009068 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011687 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019954 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008360 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012350 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016250 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016250 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009274 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.013491 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009428 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.013491 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.023895 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011713 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012370 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017692 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008939 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011108 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011269 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017107 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016250 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010297 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.021475 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.013158 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011853 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016250 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016250 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010059 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019954 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008360 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | 0.008342 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009043 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016766 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010823 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.009971 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021110 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009068 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011687 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012350 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016250 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.035536 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008360 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011427 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008399 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.008172 ******************************************************************************* -------------------------- 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 0.4906291139 13.3506973235 2 0.5071487879 13.8002205197 3 0.5241706830 14.2634098480 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.979828579165030 @@ 4 2 -459.963308905166059 @@ 4 3 -459.946287010040010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9050 % Double Excitation Contribution (+/-): 0.2189 % / 0.8762 % ||T1||/||T2|| : 9.5038 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 | | 0.666621 | | 2 3 | 2 2 | 126 | | -0.207662 | | 3 2 | 1 2 | 79 | | 0.666621 | | 3 2 | 2 2 | 80 | | -0.207662 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009393 | | 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | -0.004705 | | 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005757 | | 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004731 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004658 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004731 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004658 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009393 | | 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | 0.004705 | | 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005757 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004986 | | 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | 0.006936 | | 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | 0.011139 | | 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | -0.006110 | | 1 2 3 1 | 31 1 1 4 | 168 70 | (-) 15555 | -0.006186 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | 0.006838 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.014205 | | 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | 0.008382 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.005323 | | 1 2 3 1 | 33 1 2 5 | 213 93 | (-) 20729 | 0.004281 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004982 | | 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.006306 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | 0.006838 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.014205 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.005323 | | 3 1 1 2 | 1 12 5 1 | 93 127 | (-) 28191 | -0.004281 | | 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | -0.008382 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004986 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004982 | | 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | -0.006936 | | 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.006306 | | 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | 0.011139 | | 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | 0.006110 | | 3 1 1 2 | 1 32 4 2 | 70 190 | (-) 42217 | -0.006186 | | 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | -0.005071 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006125 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004978 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.010760 | | 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | 0.005071 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005595 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006166 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006125 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005689 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004978 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.009652 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.010760 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.005291 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005595 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.011234 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.016094 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009381 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.010733 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.007706 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.011370 | | 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | 0.004741 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | -0.004531 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.005425 | | 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004640 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010201 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007475 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004545 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005140 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005613 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004262 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.005987 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004555 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020346 | | 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010475 | | 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005638 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004251 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | 0.004363 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | -0.010310 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005460 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005441 | | 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.006919 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | 0.004839 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | 0.009628 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.004967 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004443 | | 2 1 3 1 | 23 35 1 4 | 124 164 | (-) 73814 | -0.005276 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016220 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009183 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008829 | | 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006549 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004189 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | 0.011234 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | -0.016094 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009381 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.010733 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.007706 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.011370 | | 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | 0.004741 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | -0.004531 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.005425 | | 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004640 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016220 | | 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008829 | | 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006549 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | 0.004363 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | -0.010310 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005460 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005441 | | 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.006919 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | -0.004839 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | -0.009628 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.004967 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004443 | | 2 2 3 2 | 10 22 2 2 | 134 260 | (-) 87936 | 0.005276 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020346 | | 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010475 | | 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005638 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010201 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007475 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004545 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005140 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005613 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004262 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.005987 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004555 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004189 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004251 | | 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.004186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7175 % Double Excitation Contribution (+/-): 0.2287 % / 1.0538 % ||T1||/||T2|| : 8.7732 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 | | 0.680673 | | 3 2 | 1 2 | 79 | | -0.680673 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027141 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.1778 % / 0.8520 % ||T1||/||T2|| : 9.8034 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 | | 0.202183 | | 2 3 | 2 2 | 126 | | 0.658116 | | 3 2 | 1 2 | 79 | | 0.202183 | | 3 2 | 2 2 | 80 | | 0.658116 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004179 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005296 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005177 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004179 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005296 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005177 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004255 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004601 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005030 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009042 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006243 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005446 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016439 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007996 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004242 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007765 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005479 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008406 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.006790 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004255 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005446 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016439 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004242 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007996 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008406 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004601 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007765 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.006790 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005030 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009042 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005479 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006243 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005163 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004553 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.012540 | | 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004530 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005287 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006390 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004652 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.012540 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005287 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005249 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006390 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005687 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004553 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005288 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005687 | | 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004530 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004603 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005163 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005260 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.011244 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011356 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006356 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005605 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006128 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006827 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008598 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004520 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005491 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005576 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004487 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010203 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006255 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005586 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004061 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004136 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007166 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016658 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007518 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005629 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004321 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004571 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006231 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005654 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008397 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005416 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.004882 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006223 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010847 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004522 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005773 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010153 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006241 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008227 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005260 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006231 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007166 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.011244 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011356 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006356 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005605 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006128 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006827 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008598 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004520 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005491 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005576 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007518 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005629 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004487 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010203 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006255 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005586 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005654 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010153 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004321 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004571 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008397 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005416 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.004882 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006223 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010847 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004522 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005773 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006241 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008227 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016658 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004061 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.004059 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 : -460.4704576930865869 Iter. 1: Coupled cluster CC3 energy : -460.4817901996012779 Iter. 2: Coupled cluster CC3 energy : -460.4821601746576221 Iter. 3: Coupled cluster CC3 energy : -460.4823800934840392 Iter. 4: Coupled cluster CC3 energy : -460.4823944806356053 Iter. 5: Coupled cluster CC3 energy : -460.4823885461539703 Iter. 6: Coupled cluster CC3 energy : -460.4823888903974876 Iter. 7: Coupled cluster CC3 energy : -460.4823892242416150 Iter. 8: Coupled cluster CC3 energy : -460.4823891228335810 Iter. 9: Coupled cluster CC3 energy : -460.4823891254923751 CC3 energy converged to within 0.10D-07 is -460.482389125492 Final 2-norm of the CC vector function: 5.88122869D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0982592738 Total RSTAR energy: -460.4704576931 Total CC3 energy: -460.4823891255 +--------------------------------------------+ ! 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= 0.545972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4120760933 11.2131608995 2 0.5015135485 13.6468778538 3 0.5429370936 14.7740698552 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.070313032156207 @@ 1 2 -459.980875577026040 @@ 1 3 -459.939452031915835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4913 % Double Excitation Contribution : 5.5087 % ||T1||/||T2|| : 4.1416 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 | | 0.909616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074651 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058041 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4234 % Double Excitation Contribution : 4.5766 % ||T1||/||T2|| : 4.5662 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 | | 0.674161 | | 3 3 | 1 2 | 285 | | -0.674161 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058433 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8225 % Double Excitation Contribution : 6.1775 % ||T1||/||T2|| : 3.8971 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 | | 0.235138 | | 1 1 | 2 5 | 174 | | 0.478714 | | 1 1 | 3 5 | 175 | | 0.441540 | | 2 2 | 1 2 | 239 | | 0.430808 | | 3 3 | 1 2 | 285 | | 0.430808 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.052844 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.052844 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.193724 Printed all double excitations greater than 0.049709 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= 0.542937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412080 11.213268 2 0.501514 13.646893 3 0.542941 14.774189 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.939447655970923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4914 % Double Excitation Contribution : 5.5086 % ||T1||/||T2|| : 4.1417 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 | | 0.909614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074650 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058040 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4234 % Double Excitation Contribution : 4.5766 % ||T1||/||T2|| : 4.5662 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 | | 0.674161 | | 3 3 | 1 2 | 285 | | -0.674161 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058433 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8242 % Double Excitation Contribution : 6.1758 % ||T1||/||T2|| : 3.8977 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 | | 0.235131 | | 1 1 | 2 5 | 174 | | 0.478724 | | 1 1 | 3 5 | 175 | | 0.441541 | | 2 2 | 1 2 | 239 | | 0.430817 | | 3 3 | 1 2 | 285 | | 0.430817 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.052826 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.052826 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.193726 Printed all double excitations greater than 0.049702 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= 0.501514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412162 11.215500 2 0.501567 13.648342 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.980821777926451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5100 % Double Excitation Contribution : 5.4900 % ||T1||/||T2|| : 4.1491 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 | | 0.909688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074444 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.057930 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.194432 Printed all double excitations greater than 0.046862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4403 % Double Excitation Contribution : 4.5597 % ||T1||/||T2|| : 4.5751 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 | | 0.674223 | | 3 3 | 1 2 | 285 | | -0.674223 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058278 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042707 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412330 11.220080 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412330 11.220074 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.070058963441681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5463 % Double Excitation Contribution : 5.4537 % ||T1||/||T2|| : 4.1637 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 | | 0.909827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074022 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.057709 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046706 -------------------------- 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= 0.490629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3033714468 8.2551569973 2 0.4700940174 12.7919089235 3 0.4890116564 13.3066840646 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.179017678690514 @@ 1 2 -460.012295108047169 @@ 1 3 -459.993377469122095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0467 % Double Excitation Contribution (+/-): 0.2052 % / 0.7481 % ||T1||/||T2|| : 10.1933 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 | | 0.879017 | | 1 1 | 2 5 | 174 | | -0.359102 | | 1 1 | 4 5 | 176 | | 0.261949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8592 % Double Excitation Contribution (+/-): 0.3926 % / 0.7482 % ||T1||/||T2|| : 9.3090 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 | | 0.651580 | | 2 2 | 2 2 | 240 | | -0.226439 | | 3 3 | 1 2 | 285 | | 0.651580 | | 3 3 | 2 2 | 286 | | -0.226439 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021653 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021653 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6295 % Double Excitation Contribution (+/-): 0.2777 % / 1.0928 % ||T1||/||T2|| : 8.4833 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 | | -0.667910 | | 2 2 | 2 2 | 240 | | 0.200391 | | 3 3 | 1 2 | 285 | | 0.667910 | | 3 3 | 2 2 | 286 | | -0.200391 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.043432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023414 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= 0.489012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303371 8.255148 2 0.470093 12.791879 3 0.489010 13.306649 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 -459.993378745058919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0467 % Double Excitation Contribution (+/-): 0.2052 % / 0.7481 % ||T1||/||T2|| : 10.1933 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 | | 0.879017 | | 1 1 | 2 5 | 174 | | -0.359102 | | 1 1 | 4 5 | 176 | | 0.261949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8592 % Double Excitation Contribution (+/-): 0.3926 % / 0.7482 % ||T1||/||T2|| : 9.3090 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 | | 0.651580 | | 2 2 | 2 2 | 240 | | -0.226439 | | 3 3 | 1 2 | 285 | | 0.651580 | | 3 3 | 2 2 | 286 | | -0.226439 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021653 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021653 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6295 % Double Excitation Contribution (+/-): 0.2777 % / 1.0928 % ||T1||/||T2|| : 8.4833 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 | | -0.667910 | | 2 2 | 2 2 | 240 | | 0.200391 | | 3 3 | 1 2 | 285 | | 0.667910 | | 3 3 | 2 2 | 286 | | -0.200391 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.043432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023414 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= 0.470093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303367 8.255048 2 0.470106 12.792234 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 -460.012283178656446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0467 % Double Excitation Contribution (+/-): 0.2052 % / 0.7481 % ||T1||/||T2|| : 10.1933 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 | | 0.879016 | | 1 1 | 2 5 | 174 | | -0.359102 | | 1 1 | 4 5 | 176 | | 0.261949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8608 % Double Excitation Contribution (+/-): 0.3919 % / 0.7473 % ||T1||/||T2|| : 9.3157 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 | | 0.651589 | | 2 2 | 2 2 | 240 | | -0.226443 | | 3 3 | 1 2 | 285 | | 0.651589 | | 3 3 | 2 2 | 286 | | -0.226443 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021624 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021624 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021347 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303517 8.259113 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303517 8.259113 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.178872283859960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0568 % Double Excitation Contribution (+/-): 0.2027 % / 0.7405 % ||T1||/||T2|| : 10.2480 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 | | 0.879051 | | 1 1 | 2 5 | 174 | | -0.359117 | | 1 1 | 4 5 | 176 | | 0.261967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019424 ******************************************************************************* -------------------------- 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= 0.470431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2442843139 6.6473143222 2 0.4225197686 11.4973477604 3 0.4676880911 12.7264403381 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.238104811585799 @@ 2 2 -460.059869356864056 @@ 2 3 -460.014701034363327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6172 % Double Excitation Contribution : 7.3828 % ||T1||/||T2|| : 3.5419 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 | | 0.902625 | | 1 2 | 2 2 | 160 | | -0.254231 | | 1 2 | 4 2 | 162 | | 0.200725 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055922 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125855 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061550 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062620 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192476 Printed all double excitations greater than 0.054343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0273 % Double Excitation Contribution : 5.9727 % ||T1||/||T2|| : 3.9677 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 | | 0.247892 | | 1 2 | 2 2 | 160 | | 0.829249 | | 1 2 | 3 2 | 161 | | 0.410383 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077793 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6859 % Double Excitation Contribution : 5.3141 % ||T1||/||T2|| : 4.2211 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 | | -0.401002 | | 1 2 | 3 2 | 161 | | 0.874694 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.052066 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.082951 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.060317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046104 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= 0.467688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244289 6.647439 2 0.422520 11.497363 3 0.467689 12.726457 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.014700413083403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6172 % Double Excitation Contribution : 7.3828 % ||T1||/||T2|| : 3.5419 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 | | 0.902628 | | 1 2 | 2 2 | 160 | | -0.254219 | | 1 2 | 4 2 | 162 | | 0.200725 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055922 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125855 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061550 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062621 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192476 Printed all double excitations greater than 0.054343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0273 % Double Excitation Contribution : 5.9727 % ||T1||/||T2|| : 3.9677 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 | | 0.247878 | | 1 2 | 2 2 | 160 | | 0.829259 | | 1 2 | 3 2 | 161 | | 0.410371 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077794 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6860 % Double Excitation Contribution : 5.3140 % ||T1||/||T2|| : 4.2211 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 | | -0.400980 | | 1 2 | 3 2 | 161 | | 0.874705 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.052065 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.082952 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.060318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046104 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= 0.422520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244392 6.650240 2 0.422575 11.498854 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.059814005154692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6489 % Double Excitation Contribution : 7.3511 % ||T1||/||T2|| : 3.5501 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 | | 0.902838 | | 1 2 | 2 2 | 160 | | -0.254116 | | 1 2 | 4 2 | 162 | | 0.200701 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055848 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125377 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061377 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062475 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0551 % Double Excitation Contribution : 5.9449 % ||T1||/||T2|| : 3.9776 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 | | 0.247805 | | 1 2 | 2 2 | 160 | | 0.829437 | | 1 2 | 3 2 | 161 | | 0.410388 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077439 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193964 Printed all double excitations greater than 0.048764 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244775 6.660656 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244774 6.660640 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.237615090223073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7555 % Double Excitation Contribution : 7.2445 % ||T1||/||T2|| : 3.5782 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 | | 0.903537 | | 1 2 | 2 2 | 160 | | -0.253784 | | 1 2 | 4 2 | 162 | | 0.200632 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055589 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.123745 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.060779 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.061963 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.057407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192619 Printed all double excitations greater than 0.053831 ******************************************************************************* -------------------------- 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= 0.461901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2258288179 6.1451147284 2 0.4048051392 11.0153081742 3 0.4595595253 12.5052508095 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.256560307636562 @@ 2 2 -460.077583986245315 @@ 2 3 -460.022829600220916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2533 % Double Excitation Contribution (+/-): 0.2354 % / 1.5113 % ||T1||/||T2|| : 7.5002 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 | | 0.912306 | | 1 2 | 2 2 | 160 | | -0.298546 | | 1 2 | 4 2 | 162 | | 0.227076 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053452 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028753 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029333 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4217 % Double Excitation Contribution (+/-): 0.3545 % / 1.2239 % ||T1||/||T2|| : 7.8967 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 | | 0.269691 | | 1 2 | 2 2 | 160 | | 0.812529 | | 1 2 | 3 2 | 161 | | 0.463630 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027390 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.038116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3623 % Double Excitation Contribution (+/-): 0.3599 % / 1.2778 % ||T1||/||T2|| : 7.7500 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 | | -0.443507 | | 1 2 | 3 2 | 161 | | 0.867017 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.033772 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.034443 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.030427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025594 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= 0.459560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225828 6.145089 2 0.404802 11.015214 3 0.459556 12.505163 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.022832829372817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2533 % Double Excitation Contribution (+/-): 0.2354 % / 1.5113 % ||T1||/||T2|| : 7.5001 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 | | 0.912310 | | 1 2 | 2 2 | 160 | | -0.298535 | | 1 2 | 4 2 | 162 | | 0.227077 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053452 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028753 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029333 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4217 % Double Excitation Contribution (+/-): 0.3545 % / 1.2239 % ||T1||/||T2|| : 7.8967 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 | | 0.269678 | | 1 2 | 2 2 | 160 | | 0.812544 | | 1 2 | 3 2 | 161 | | 0.463610 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027391 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.038116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3623 % Double Excitation Contribution (+/-): 0.3599 % / 1.2778 % ||T1||/||T2|| : 7.7500 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 | | -0.443482 | | 1 2 | 3 2 | 161 | | 0.867032 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.033772 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.034443 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.030427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025594 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= 0.404802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225925 6.147719 2 0.404848 11.016476 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.077541076987757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2623 % Double Excitation Contribution (+/-): 0.2340 % / 1.5036 % ||T1||/||T2|| : 7.5198 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 | | 0.912408 | | 1 2 | 2 2 | 160 | | -0.298421 | | 1 2 | 4 2 | 162 | | 0.227030 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053212 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028669 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029256 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198255 Printed all double excitations greater than 0.026364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4312 % Double Excitation Contribution (+/-): 0.3517 % / 1.2171 % ||T1||/||T2|| : 7.9210 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 | | 0.269594 | | 1 2 | 2 2 | 160 | | 0.812654 | | 1 2 | 3 2 | 161 | | 0.463575 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027215 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.037932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025051 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226221 6.155796 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226221 6.155797 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.256167740128774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2886 % Double Excitation Contribution (+/-): 0.2305 % / 1.4809 % ||T1||/||T2|| : 7.5784 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 | | 0.912665 | | 1 2 | 2 2 | 160 | | -0.298149 | | 1 2 | 4 2 | 162 | | 0.226924 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.052457 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028387 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029012 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026164 ******************************************************************************* -------------------------- 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= 0.470431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2442843139 6.6473143222 2 0.4225197686 11.4973477604 3 0.4676880911 12.7264403381 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.238104811585799 @@ 3 2 -460.059869356864056 @@ 3 3 -460.014701034363327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6172 % Double Excitation Contribution : 7.3828 % ||T1||/||T2|| : 3.5419 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 | | 0.902625 | | 1 3 | 2 2 | 182 | | -0.254231 | | 1 3 | 4 2 | 184 | | 0.200725 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055922 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058334 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125855 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061550 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192476 Printed all double excitations greater than 0.054343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0273 % Double Excitation Contribution : 5.9727 % ||T1||/||T2|| : 3.9677 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 | | 0.247892 | | 1 3 | 2 2 | 182 | | 0.829249 | | 1 3 | 3 2 | 183 | | 0.410383 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077893 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6859 % Double Excitation Contribution : 5.3141 % ||T1||/||T2|| : 4.2211 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 | | -0.401002 | | 1 3 | 3 2 | 183 | | 0.874694 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.052066 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.060317 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.082951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046104 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= 0.467688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244289 6.647439 2 0.422520 11.497363 3 0.467689 12.726457 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.014700413083460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6172 % Double Excitation Contribution : 7.3828 % ||T1||/||T2|| : 3.5419 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 | | 0.902628 | | 1 3 | 2 2 | 182 | | -0.254219 | | 1 3 | 4 2 | 184 | | 0.200725 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055922 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058335 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125855 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061550 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192476 Printed all double excitations greater than 0.054343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0273 % Double Excitation Contribution : 5.9727 % ||T1||/||T2|| : 3.9677 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 | | 0.247878 | | 1 3 | 2 2 | 182 | | 0.829259 | | 1 3 | 3 2 | 183 | | 0.410371 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077893 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6860 % Double Excitation Contribution : 5.3140 % ||T1||/||T2|| : 4.2211 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 | | -0.400980 | | 1 3 | 3 2 | 183 | | 0.874705 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.052065 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.060318 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.082952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046104 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= 0.422520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244392 6.650240 2 0.422575 11.498854 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.059814005154806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6489 % Double Excitation Contribution : 7.3511 % ||T1||/||T2|| : 3.5501 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 | | 0.902838 | | 1 3 | 2 2 | 182 | | -0.254116 | | 1 3 | 4 2 | 184 | | 0.200701 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055848 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058112 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125377 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061377 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0551 % Double Excitation Contribution : 5.9449 % ||T1||/||T2|| : 3.9776 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 | | 0.247805 | | 1 3 | 2 2 | 182 | | 0.829437 | | 1 3 | 3 2 | 183 | | 0.410388 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077608 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193964 Printed all double excitations greater than 0.048764 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244775 6.660656 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244774 6.660640 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.237615090223130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7555 % Double Excitation Contribution : 7.2445 % ||T1||/||T2|| : 3.5782 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 | | 0.903537 | | 1 3 | 2 2 | 182 | | -0.253784 | | 1 3 | 4 2 | 184 | | 0.200632 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055589 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.057407 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.123745 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.060779 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.061963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192619 Printed all double excitations greater than 0.053831 ******************************************************************************* -------------------------- 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= 0.461901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2258288179 6.1451147284 2 0.4048051392 11.0153081742 3 0.4595595253 12.5052508095 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.256560307636619 @@ 3 2 -460.077583986245315 @@ 3 3 -460.022829600220632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2533 % Double Excitation Contribution (+/-): 0.2354 % / 1.5113 % ||T1||/||T2|| : 7.5002 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 | | 0.912306 | | 1 3 | 2 2 | 182 | | -0.298546 | | 1 3 | 4 2 | 184 | | 0.227076 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031426 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053452 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028753 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4217 % Double Excitation Contribution (+/-): 0.3545 % / 1.2239 % ||T1||/||T2|| : 7.8967 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 | | 0.269691 | | 1 3 | 2 2 | 182 | | 0.812529 | | 1 3 | 3 2 | 183 | | 0.463630 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027390 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.038116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3623 % Double Excitation Contribution (+/-): 0.3599 % / 1.2778 % ||T1||/||T2|| : 7.7500 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 | | -0.443507 | | 1 3 | 3 2 | 183 | | 0.867017 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.033772 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.030427 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.034443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025594 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= 0.459560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225828 6.145089 2 0.404802 11.015214 3 0.459556 12.505163 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.022832829372817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2533 % Double Excitation Contribution (+/-): 0.2354 % / 1.5113 % ||T1||/||T2|| : 7.5001 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 | | 0.912310 | | 1 3 | 2 2 | 182 | | -0.298535 | | 1 3 | 4 2 | 184 | | 0.227077 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031426 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053452 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028753 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4217 % Double Excitation Contribution (+/-): 0.3545 % / 1.2239 % ||T1||/||T2|| : 7.8967 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 | | 0.269678 | | 1 3 | 2 2 | 182 | | 0.812544 | | 1 3 | 3 2 | 183 | | 0.463610 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027391 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.038116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3623 % Double Excitation Contribution (+/-): 0.3599 % / 1.2778 % ||T1||/||T2|| : 7.7500 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 | | -0.443482 | | 1 3 | 3 2 | 183 | | 0.867032 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.033772 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.030427 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.034443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025594 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= 0.404802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225925 6.147719 2 0.404848 11.016476 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.077541076987529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2623 % Double Excitation Contribution (+/-): 0.2340 % / 1.5036 % ||T1||/||T2|| : 7.5198 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 | | 0.912408 | | 1 3 | 2 2 | 182 | | -0.298421 | | 1 3 | 4 2 | 184 | | 0.227030 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031276 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053212 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028669 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198255 Printed all double excitations greater than 0.026364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4312 % Double Excitation Contribution (+/-): 0.3517 % / 1.2171 % ||T1||/||T2|| : 7.9210 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 | | 0.269594 | | 1 3 | 2 2 | 182 | | 0.812654 | | 1 3 | 3 2 | 183 | | 0.463575 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027215 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.037932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025051 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226221 6.155796 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226221 6.155797 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.256167740128660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2886 % Double Excitation Contribution (+/-): 0.2305 % / 1.4809 % ||T1||/||T2|| : 7.5784 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 | | 0.912665 | | 1 3 | 2 2 | 182 | | -0.298149 | | 1 3 | 4 2 | 184 | | 0.226924 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030863 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.052457 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028387 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026164 ******************************************************************************* -------------------------- 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= 0.545132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5015144080 13.6469012429 2 0.5040087618 13.7147760625 3 0.5435591520 14.7909969263 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.980874717491588 @@ 4 2 -459.978380363694043 @@ 4 3 -459.938829973479585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6940 % Double Excitation Contribution : 5.3060 % ||T1||/||T2|| : 4.2245 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 | | 0.671580 | | 3 2 | 1 2 | 79 | | 0.671580 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062450 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053964 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053964 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194622 Printed all double excitations greater than 0.046069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8804 % Double Excitation Contribution : 5.1196 % ||T1||/||T2|| : 4.3050 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 | | -0.664263 | | 3 2 | 1 2 | 79 | | 0.664263 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050868 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050868 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050868 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9462 % Double Excitation Contribution : 5.0538 % ||T1||/||T2|| : 4.3344 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 | | 0.658431 | | 3 2 | 2 2 | 80 | | -0.658431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010324 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010589 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010589 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014449 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015787 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035526 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015011 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016380 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035526 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016380 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009481 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.018508 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009481 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018508 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010674 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035526 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009481 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016380 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018508 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014449 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010674 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015787 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035526 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009481 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015011 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016380 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.018508 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028510 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.012849 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013685 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012144 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009090 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028510 | | 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.009090 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028510 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009090 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.012849 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.012849 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013685 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013685 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028510 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.012849 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013685 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012144 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012144 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012144 | | 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.009090 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011584 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010796 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.030713 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014871 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014637 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.020842 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009740 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012058 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011584 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024196 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014675 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013029 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013086 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010219 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016810 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010593 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022800 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012196 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.015850 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040926 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010718 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.009460 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018092 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016810 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010809 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009510 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022800 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012196 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011584 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.015850 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.011194 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018367 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011908 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.010734 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022800 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009683 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012196 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.024286 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010718 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013367 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016810 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016810 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010796 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.015850 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.011194 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.015850 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.030713 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014871 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014637 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020842 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009740 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012058 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011584 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.009460 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018092 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016810 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010809 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024196 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014675 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013029 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016810 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016810 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010593 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.024286 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010718 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009510 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018367 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011908 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.010734 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022800 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009683 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012196 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013367 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016810 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040926 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010718 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013086 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.008992 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= 0.543559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501515 13.646925 2 0.504009 13.714792 3 0.543560 14.791019 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 -459.938829145567752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6940 % Double Excitation Contribution : 5.3060 % ||T1||/||T2|| : 4.2245 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 | | 0.671580 | | 3 2 | 1 2 | 79 | | 0.671580 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062450 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053964 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053964 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194622 Printed all double excitations greater than 0.046069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8804 % Double Excitation Contribution : 5.1196 % ||T1||/||T2|| : 4.3050 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 | | -0.664263 | | 3 2 | 1 2 | 79 | | 0.664263 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050868 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050868 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050868 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9462 % Double Excitation Contribution : 5.0538 % ||T1||/||T2|| : 4.3344 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 | | 0.658432 | | 3 2 | 2 2 | 80 | | -0.658431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010324 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010589 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010589 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014449 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015787 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035526 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015011 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016380 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035526 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016380 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009481 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.018508 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009481 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018508 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010674 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035526 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009481 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016380 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018508 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014449 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010674 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015787 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035526 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009481 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015011 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016380 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.018508 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028510 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.012849 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013685 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012144 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009090 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028510 | | 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.009090 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028510 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009090 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.012849 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.012849 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013685 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013685 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028510 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.012849 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013685 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012144 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012144 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012144 | | 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.009090 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011584 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010796 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.030714 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014871 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014637 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.020842 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009740 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012058 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011584 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024196 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014675 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013029 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013086 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010219 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016810 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010593 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022800 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012196 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.015850 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040926 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010718 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.009460 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018092 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016810 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010809 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009510 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022800 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012196 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011584 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.015850 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.011194 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018367 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011908 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.010734 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022800 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009683 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012196 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.024286 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010718 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013367 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016810 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016810 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010796 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.015850 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.011194 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.015850 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.030714 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014871 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014637 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020842 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009740 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012058 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011584 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.009460 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018092 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016810 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010809 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024196 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014675 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013029 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016810 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016810 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010593 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.024286 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010718 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009510 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018367 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011908 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.010734 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022800 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009683 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012196 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013367 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016810 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040926 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010718 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013086 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.008992 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= 0.504009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501564 13.648237 2 0.504050 13.715895 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.978339250781232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7130 % Double Excitation Contribution : 5.2870 % ||T1||/||T2|| : 4.2325 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 | | 0.671649 | | 3 2 | 1 2 | 79 | | 0.671649 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062319 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053812 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053812 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8979 % Double Excitation Contribution : 5.1021 % ||T1||/||T2|| : 4.3128 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 | | -0.664327 | | 3 2 | 1 2 | 79 | | 0.664327 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050720 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050720 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050720 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045176 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501565 13.648275 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.980824230170697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7130 % Double Excitation Contribution : 5.2870 % ||T1||/||T2|| : 4.2325 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 | | 0.671649 | | 3 2 | 1 2 | 79 | | 0.671649 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062319 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053812 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053812 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045987 ******************************************************************************* -------------------------- 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= 0.524171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4889824843 13.3058902534 2 0.5052430469 13.7483626690 3 0.5232620154 14.2386837426 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.993406641150955 @@ 4 2 -459.977146078578812 @@ 4 3 -459.959127110126360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6254 % Double Excitation Contribution (+/-): 0.2786 % / 1.0960 % ||T1||/||T2|| : 8.4706 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 | | 0.667903 | | 2 3 | 2 2 | 126 | | -0.200360 | | 3 2 | 1 2 | 79 | | 0.667903 | | 3 2 | 2 2 | 80 | | -0.200360 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024323 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3795 % Double Excitation Contribution (+/-): 0.2982 % / 1.3223 % ||T1||/||T2|| : 7.7917 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 | | 0.679803 | | 3 2 | 1 2 | 79 | | -0.679803 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030414 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7300 % Double Excitation Contribution (+/-): 0.2248 % / 1.0453 % ||T1||/||T2|| : 8.8169 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 | | 0.200213 | | 2 3 | 2 2 | 126 | | 0.658127 | | 3 2 | 1 2 | 79 | | 0.200213 | | 3 2 | 2 2 | 80 | | 0.658127 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004545 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005481 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005301 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004545 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005481 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005301 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004520 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004921 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005522 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009801 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006463 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005845 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017747 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008295 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.009523 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004675 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005842 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008747 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007556 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004520 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005845 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017747 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008295 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008747 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004921 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.009523 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007556 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005522 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004675 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009801 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005842 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006463 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005415 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004811 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.016470 | | 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.005014 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006896 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007842 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005143 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.016470 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006896 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006287 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007842 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006216 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004811 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006216 | | 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.005014 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004955 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005415 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006065 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.013928 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.014486 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007693 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007058 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007206 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007898 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010086 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004903 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005956 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005760 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005667 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011487 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006979 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006143 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008404 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019276 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008012 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005884 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004557 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004795 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007328 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006917 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009256 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005987 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005282 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006699 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011818 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004848 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006063 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012279 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004726 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006732 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008549 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006065 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007328 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008404 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.013928 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.014486 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007693 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007058 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007206 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007898 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010086 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004903 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005956 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005760 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008012 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005884 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005667 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011487 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006979 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006143 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006917 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012279 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004726 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004557 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004795 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009256 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005987 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005282 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006699 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011818 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004848 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006063 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006732 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008549 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.004508 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= 0.523262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488982 13.305870 2 0.505242 13.748340 3 0.523262 14.238671 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 -459.959127567450707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6254 % Double Excitation Contribution (+/-): 0.2786 % / 1.0960 % ||T1||/||T2|| : 8.4706 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 | | 0.667902 | | 2 3 | 2 2 | 126 | | -0.200361 | | 3 2 | 1 2 | 79 | | 0.667902 | | 3 2 | 2 2 | 80 | | -0.200361 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024323 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3795 % Double Excitation Contribution (+/-): 0.2982 % / 1.3223 % ||T1||/||T2|| : 7.7917 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 | | 0.679803 | | 3 2 | 1 2 | 79 | | -0.679803 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030414 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7300 % Double Excitation Contribution (+/-): 0.2248 % / 1.0453 % ||T1||/||T2|| : 8.8169 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 | | 0.200212 | | 2 3 | 2 2 | 126 | | 0.658127 | | 3 2 | 1 2 | 79 | | 0.200212 | | 3 2 | 2 2 | 80 | | 0.658127 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004544 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005481 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005301 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004544 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005481 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005301 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004520 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004921 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005522 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009801 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006463 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005845 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017747 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008295 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.009523 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004675 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005842 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008747 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007556 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004520 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005845 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017747 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008295 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008747 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004921 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.009523 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007556 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005522 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004675 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009801 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005842 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006463 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005415 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004811 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.016470 | | 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.005014 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006896 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007842 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005143 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.016470 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006896 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006287 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007842 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006216 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004811 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006216 | | 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.005014 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004955 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005415 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006065 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.013928 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.014486 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007693 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007058 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007206 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007898 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010086 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004903 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005956 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005760 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005667 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011487 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006979 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006143 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008404 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019276 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008012 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005884 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004557 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004795 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007328 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006917 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009256 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005987 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005282 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006699 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011818 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004848 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006063 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012279 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004726 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006732 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008549 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006065 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007328 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008404 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.013928 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.014486 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007693 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007058 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007206 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007898 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010086 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004903 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005956 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005760 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008012 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005884 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005667 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011487 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006979 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006143 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006917 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012279 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004726 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004557 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004795 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009256 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005987 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005282 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006699 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011818 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004848 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006063 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006732 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008549 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.004508 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= 0.505242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488999 13.306330 2 0.505263 13.748903 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.977126213242116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6275 % Double Excitation Contribution (+/-): 0.2781 % / 1.0944 % ||T1||/||T2|| : 8.4770 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 | | 0.667910 | | 2 3 | 2 2 | 126 | | -0.200367 | | 3 2 | 1 2 | 79 | | 0.667910 | | 3 2 | 2 2 | 80 | | -0.200367 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024296 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3821 % Double Excitation Contribution (+/-): 0.2976 % / 1.3203 % ||T1||/||T2|| : 7.7980 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 | | 0.679812 | | 3 2 | 1 2 | 79 | | -0.679812 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030381 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025439 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489015 13.306764 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.993374535119074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6296 % Double Excitation Contribution (+/-): 0.2776 % / 1.0928 % ||T1||/||T2|| : 8.4836 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 | | 0.667917 | | 2 3 | 2 2 | 126 | | -0.200370 | | 3 2 | 1 2 | 79 | | 0.667917 | | 3 2 | 2 2 | 80 | | -0.200370 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024265 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023413 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0982592738 Total MP2 energy: -460.4548534486 Total CC2 energy: -460.4562658604 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4176535 | 11.36493 | 91664.347 | 96.90 | | ^1A1 | 2 | 0.5068724 | 13.79270 | 111245.624 | 97.23 | | ^1A1 | 3 | 0.5476093 | 14.90121 | 120186.357 | 96.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3055851 | 8.31539 | 67068.171 | 99.40 | | ^3A1 | 2 | 0.4731208 | 12.87427 | 103838.021 | 99.25 | | ^3A1 | 3 | 0.4931095 | 13.41819 | 108225.019 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2530935 | 6.88702 | 55547.605 | 96.21 | | ^1B1 | 2 | 0.4272882 | 11.62710 | 93778.910 | 96.25 | | ^1B1 | 3 | 0.4716167 | 12.83334 | 103507.894 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2316076 | 6.30236 | 50831.986 | 99.00 | | ^3B1 | 2 | 0.4082970 | 11.11033 | 89610.836 | 98.94 | | ^3B1 | 3 | 0.4627500 | 12.59207 | 101561.885 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2530935 | 6.88702 | 55547.605 | 96.21 | | ^1B2 | 2 | 0.4272882 | 11.62710 | 93778.910 | 96.25 | | ^1B2 | 3 | 0.4716167 | 12.83334 | 103507.894 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2316076 | 6.30236 | 50831.986 | 99.00 | | ^3B2 | 2 | 0.4082970 | 11.11033 | 89610.836 | 98.94 | | ^3B2 | 3 | 0.4627500 | 12.59207 | 101561.885 | 98.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5068723 | 13.79270 | 111245.611 | 96.73 | | ^1A2 | 2 | 0.5095402 | 13.86530 | 111831.156 | 96.88 | | ^1A2 | 3 | 0.5503576 | 14.97599 | 120789.529 | 97.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4931087 | 13.41817 | 108224.853 | 99.10 | | ^3A2 | 2 | 0.5108637 | 13.90131 | 112121.629 | 98.96 | | ^3A2 | 3 | 0.5279311 | 14.36574 | 115867.482 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0386123617 2 ^1A1 -459.9493934963 3 ^1A1 -459.9086565208 1 ^3A1 -460.1506807869 2 ^3A1 -459.9831450192 3 ^3A1 -459.9631563884 1 ^1B1 -460.2031723476 2 ^1B1 -460.0289777045 3 ^1B1 -459.9846491919 1 ^3B1 -460.2246582888 2 ^3B1 -460.0479688450 3 ^3B1 -459.9935158585 1 ^1B2 -460.2031723476 2 ^1B2 -460.0289777045 3 ^1B2 -459.9846491919 1 ^3B2 -460.2246582888 2 ^3B2 -460.0479688450 3 ^3B2 -459.9935158585 1 ^1A2 -459.9493935563 2 ^1A2 -459.9467256186 3 ^1A2 -459.9059082665 1 ^3A2 -459.9631571447 2 ^3A2 -459.9454021232 3 ^3A2 -459.9283347607 Total SCF energy: -460.0982592738 Total RSTAR energy: -460.4562658604 Total CCSD energy: -460.4704576931 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4151826 | 11.29769 | 91122.047 | 95.51 | | ^1A1 | 2 | 0.5037798 | 13.70854 | 110566.874 | 96.29 | | ^1A1 | 3 | 0.5459721 | 14.85666 | 119827.018 | 95.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3031146 | 8.24817 | 66525.960 | 99.20 | | ^3A1 | 2 | 0.4710757 | 12.81862 | 103389.155 | 99.08 | | ^3A1 | 3 | 0.4906290 | 13.35069 | 107680.623 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2488415 | 6.77132 | 54614.390 | 94.17 | | ^1B1 | 2 | 0.4254301 | 11.57654 | 93371.113 | 95.27 | | ^1B1 | 3 | 0.4704311 | 12.80108 | 103247.692 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2288152 | 6.22638 | 50219.129 | 98.62 | | ^3B1 | 2 | 0.4067073 | 11.06707 | 89261.927 | 98.78 | | ^3B1 | 3 | 0.4619009 | 12.56896 | 101375.525 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2488415 | 6.77132 | 54614.390 | 94.17 | | ^1B2 | 2 | 0.4254301 | 11.57654 | 93371.113 | 95.27 | | ^1B2 | 3 | 0.4704311 | 12.80108 | 103247.692 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2288152 | 6.22638 | 50219.129 | 98.62 | | ^3B2 | 2 | 0.4067073 | 11.06707 | 89261.927 | 98.78 | | ^3B2 | 3 | 0.4619009 | 12.56896 | 101375.525 | 98.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5037796 | 13.70854 | 110566.833 | 95.71 | | ^1A2 | 2 | 0.5062378 | 13.77543 | 111106.343 | 95.89 | | ^1A2 | 3 | 0.5451325 | 14.83381 | 119642.750 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4906291 | 13.35070 | 107680.643 | 98.90 | | ^3A2 | 2 | 0.5071488 | 13.80022 | 111306.292 | 98.72 | | ^3A2 | 3 | 0.5241707 | 14.26341 | 115042.166 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0552750927 2 ^1A1 -459.9666779428 3 ^1A1 -459.9244856202 1 ^3A1 -460.1673431115 2 ^3A1 -459.9993820373 3 ^3A1 -459.9798286695 1 ^1B1 -460.2216162216 2 ^1B1 -460.0450275953 3 ^1B1 -460.0000265890 1 ^3B1 -460.2416425052 2 ^3B1 -460.0637504240 3 ^3B1 -460.0085568126 1 ^1B2 -460.2216162216 2 ^1B2 -460.0450275953 3 ^1B2 -460.0000265890 1 ^3B2 -460.2416425052 2 ^3B2 -460.0637504240 3 ^3B2 -460.0085568126 1 ^1A2 -459.9666781300 2 ^1A2 -459.9642199404 3 ^1A2 -459.9253252095 1 ^3A2 -459.9798285792 2 ^3A2 -459.9633089052 3 ^3A2 -459.9462870100 Total SCF energy: -460.0982592738 Total RSTAR energy: -460.4704576931 Total CC3 energy: -460.4823891255 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4123302 | 11.22007 | 90496.009 | 94.55 | | ^1A1 | 2 | 0.5015673 | 13.64834 | 110081.308 | 95.44 | | ^1A1 | 3 | 0.5429415 | 14.77419 | 119161.878 | 93.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3035168 | 8.25911 | 66614.246 | 99.06 | | ^3A1 | 2 | 0.4701059 | 12.79223 | 103176.328 | 98.86 | | ^3A1 | 3 | 0.4890104 | 13.30665 | 107325.372 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2447740 | 6.66064 | 53721.691 | 92.76 | | ^1B1 | 2 | 0.4225751 | 11.49885 | 92744.518 | 94.06 | | ^1B1 | 3 | 0.4676887 | 12.72646 | 102645.807 | 94.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2262214 | 6.15580 | 49649.855 | 98.29 | | ^3B1 | 2 | 0.4048480 | 11.01648 | 88853.875 | 98.43 | | ^3B1 | 3 | 0.4595563 | 12.50516 | 100860.948 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2447740 | 6.66064 | 53721.691 | 92.76 | | ^1B2 | 2 | 0.4225751 | 11.49885 | 92744.518 | 94.06 | | ^1B2 | 3 | 0.4676887 | 12.72646 | 102645.807 | 94.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2262214 | 6.15580 | 49649.855 | 98.29 | | ^3B2 | 2 | 0.4048480 | 11.01648 | 88853.875 | 98.43 | | ^3B2 | 3 | 0.4595563 | 12.50516 | 100860.948 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5015649 | 13.64828 | 110080.769 | 94.71 | | ^1A2 | 2 | 0.5040499 | 13.71589 | 110626.159 | 94.90 | | ^1A2 | 3 | 0.5435600 | 14.79102 | 119297.625 | 94.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4890146 | 13.30676 | 107326.296 | 98.63 | | ^3A2 | 2 | 0.5052629 | 13.74890 | 110892.390 | 98.38 | | ^3A2 | 3 | 0.5232616 | 14.23867 | 114842.636 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0700589634 2 ^1A1 -459.9808217779 3 ^1A1 -459.9394476560 1 ^3A1 -460.1788722839 2 ^3A1 -460.0122831787 3 ^3A1 -459.9933787451 1 ^1B1 -460.2376150902 2 ^1B1 -460.0598140052 3 ^1B1 -460.0147004131 1 ^3B1 -460.2561677401 2 ^3B1 -460.0775410770 3 ^3B1 -460.0228328294 1 ^1B2 -460.2376150902 2 ^1B2 -460.0598140052 3 ^1B2 -460.0147004131 1 ^3B2 -460.2561677401 2 ^3B2 -460.0775410770 3 ^3B2 -460.0228328294 1 ^1A2 -459.9808242302 2 ^1A2 -459.9783392508 3 ^1A2 -459.9388291456 1 ^3A2 -459.9933745351 2 ^3A2 -459.9771262132 3 ^3A2 -459.9591275675 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 51865.874 24512.091 Date and time (Linux) : Thu Jan 23 02:08:21 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 24 minutes 30 seconds Total wall time used in DALTON: 6 hours 48 minutes 33 seconds Date and time (Linux) : Thu Jan 23 02:08:21 2020 Host name : nazare086.cluster