************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:10:04 2020 Host name : nazare092.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 0.04762259 Isotope 1 1 : 0.00000000 0.00000000 -1.65237741 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6523774124 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.792767 0.000000 1.000000 0.000000 IC 0.792767 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 637487.44 MHz ( 21.264292 cm-1) @ Nuclear repulsion energy : 10.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.84279342 -2.14216707 -7.14550021 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.06 seconds Total CPU time used in HERMIT: 2.40 seconds Total wall time used in HERMIT: 0.62 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884703 -10.702401 -8.074881 -2.594948 -0.673588 -0.256542 -0.222224 -0.052232 -0.014629 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:10:04 2020 Host name : nazare092.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.85 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -459.708090022 2.23D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001564 @ MULPOP H 0.14; Cl -0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.914623744 4.93D-01 -2.07D-01 5 2 2 0 Virial theorem: -V/T = 1.995935 @ MULPOP H 0.25; Cl -0.25; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.926723138 1.19D-01 -1.21D-02 5 2 2 0 Virial theorem: -V/T = 1.997486 @ MULPOP H 0.28; Cl -0.28; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.927952822 2.79D-02 -1.23D-03 5 2 2 0 Virial theorem: -V/T = 1.997163 @ MULPOP H 0.29; Cl -0.29; ----------------------------------------------------------------------------- @ 5 -459.928047295 3.59D-03 -9.45D-05 5 2 2 0 Virial theorem: -V/T = 1.997184 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 6 -459.928049067 5.02D-04 -1.77D-06 5 2 2 0 Virial theorem: -V/T = 1.997186 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 7 -459.928049100 6.28D-05 -3.28D-08 5 2 2 0 Virial theorem: -V/T = 1.997185 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 8 -459.928049100 1.73D-05 -5.94D-10 5 2 2 0 Virial theorem: -V/T = 1.997185 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 9 -459.928049100 2.77D-06 -5.24D-11 5 2 2 0 Virial theorem: -V/T = 1.997185 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 10 -459.928049100 6.52D-07 -8.53D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.928049100215 6.52D-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 -104.81708998 -10.56317306 -8.03434212 -1.22549818 -0.69608988 0.12313867 0.23910893 0.29209214 0.48874187 0.51016901 0.74230357 0.93225013 1.00708989 1.18682994 1.46505225 1.52421116 1.67149404 1.70681600 2.12942379 2.29716058 2.47751554 2.56888653 2.97971499 3.32625367 3.92994228 2 B1 -8.02530235 -0.48751254 0.29450109 0.45592673 0.87270960 1.12481294 1.36583626 1.54893428 1.79108637 2.27079445 2.33093175 3.41824492 3.84711329 3.89886476 4.28520631 4.42114208 4.96668902 5.45392044 6.45058043 6.68846497 8.16722219 8.92232612 3 B2 -8.02530235 -0.48751254 0.29450109 0.45592673 0.87270960 1.12481294 1.36583626 1.54893428 1.79108637 2.27079445 2.33093175 3.41824492 3.84711329 3.89886476 4.28520631 4.42114208 4.96668902 5.45392044 6.45058043 6.68846497 8.16722219 8.92232612 4 A2 0.51016901 1.46505225 1.52421116 2.56888653 3.92994228 4.00255040 4.23639468 4.45857691 7.83684078 8.35584782 8.73146578 E(LUMO) : 0.12313867 au (symmetry 1) - E(HOMO) : -0.48751254 au (symmetry 3) ------------------------------------------ gap : 0.61065120 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.438 0.415 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.928049100215 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -469.928049100215 @ Final gradient norm: 0.000000651639 Date and time (Linux) : Wed Jan 22 19:10:05 2020 Host name : nazare092.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0001 0.0077 0.0206 -0.8380 0.7873 0.0600 0.1019 2 H :s -0.0006 -0.0022 -0.0061 0.0738 -0.0755 0.3513 -0.3720 3 H :s -0.0002 -0.0059 -0.0185 0.3658 -0.3584 1.2016 3.9025 4 H :s -0.0000 -0.0028 -0.0055 0.2417 -0.2208 3.8876 0.4447 5 H :pz 0.0002 0.0012 -0.0003 -0.0195 0.0156 0.0569 0.0960 6 H :pz -0.0010 -0.0019 0.0049 0.0100 -0.0206 -0.1248 -0.4685 7 H :pz -0.0001 -0.0007 -0.0018 0.0016 -0.0490 0.8313 0.7758 10 H :dzz -0.0000 0.0003 0.0006 -0.0037 0.0022 0.0110 -0.0050 11 H :dxx -0.0000 -0.0002 0.0002 0.0005 -0.0053 0.0656 -0.0887 12 H :dyy -0.0000 -0.0002 0.0002 0.0005 -0.0053 0.0656 -0.0887 13 H :dzz -0.0001 -0.0002 0.0009 -0.0001 -0.0091 0.1377 -0.1377 14 H :fxxz 0.0001 0.0002 -0.0006 -0.0026 0.0020 0.0208 0.0267 15 H :fyyz 0.0001 0.0002 -0.0006 -0.0026 0.0020 0.0208 0.0267 16 H :fzzz 0.0001 0.0002 -0.0003 -0.0028 0.0020 0.0301 0.0289 17 Cl :s -1.0001 0.0002 0.0000 0.0001 -0.0002 -0.0013 0.0033 18 Cl :s -0.0018 1.0067 -0.0040 0.0121 -0.0084 -0.0306 0.0512 19 Cl :s -0.0046 0.0225 0.0066 -0.8640 -0.4115 -0.3095 -0.0216 20 Cl :s -0.0008 -0.0090 0.0000 -0.0302 0.0163 0.8920 -0.4095 21 Cl :s 0.0032 0.0178 0.0028 0.0560 0.0952 -0.5842 -1.5350 22 Cl :s 0.0011 -0.0020 -0.0044 0.0988 -0.2139 -6.8525 1.1075 23 Cl :pz 0.0029 0.0021 -0.9881 -0.0152 0.0160 -0.1305 -0.2633 24 Cl :pz 0.0096 0.0216 0.0354 0.2658 -0.8245 -0.3305 -1.1092 25 Cl :pz -0.0059 -0.0148 -0.0201 0.0039 -0.0179 0.9077 1.9756 26 Cl :pz -0.0054 -0.0144 -0.0355 -0.0682 0.0014 -0.6033 -4.1992 27 Cl :pz -0.0022 -0.0052 -0.0072 -0.0558 0.0941 1.6472 2.6781 28 Cl :dxx 0.0005 -0.0037 -0.0009 0.0122 -0.0205 0.0171 -0.0569 29 Cl :dyy 0.0005 -0.0037 -0.0009 0.0122 -0.0205 0.0171 -0.0569 30 Cl :dzz 0.0005 -0.0011 0.0015 -0.0315 0.0457 0.0092 0.0265 31 Cl :dxx -0.0001 0.0011 0.0007 -0.0210 0.0243 0.1483 -0.0305 32 Cl :dyy -0.0001 0.0011 0.0007 -0.0210 0.0243 0.1483 -0.0305 33 Cl :dzz 0.0001 -0.0062 -0.0052 0.0382 -0.0530 0.0370 -0.0278 34 Cl :dxx 0.0000 -0.0017 0.0006 -0.0060 0.0055 0.6431 -0.4761 35 Cl :dyy 0.0000 -0.0017 0.0006 -0.0060 0.0055 0.6431 -0.4761 36 Cl :dzz 0.0001 -0.0011 0.0020 -0.0193 0.0582 0.3016 -0.8787 37 Cl :fxxz 0.0002 0.0008 0.0018 -0.0026 0.0036 0.0026 0.0318 38 Cl :fyyz 0.0002 0.0008 0.0018 -0.0026 0.0036 0.0026 0.0318 39 Cl :fzzz 0.0002 0.0008 0.0013 0.0016 -0.0020 0.0090 0.0125 40 Cl :fxxz 0.0001 0.0004 0.0020 0.0005 0.0036 0.1761 0.6354 41 Cl :fyyz 0.0001 0.0004 0.0020 0.0005 0.0036 0.1761 0.6354 42 Cl :fzzz 0.0000 0.0002 0.0016 0.0044 -0.0057 0.2165 0.6615 43 Cl :g500 0.0000 -0.0006 -0.0001 0.0022 -0.0037 0.0048 -0.0136 44 Cl :g500 0.0001 -0.0012 -0.0002 0.0043 -0.0075 0.0097 -0.0272 45 Cl :g500 0.0001 -0.0005 0.0003 -0.0037 0.0045 0.0153 -0.0075 46 Cl :g500 0.0000 -0.0006 -0.0001 0.0022 -0.0037 0.0048 -0.0136 47 Cl :g500 0.0001 -0.0005 0.0003 -0.0037 0.0045 0.0153 -0.0075 Orbital 8 9 10 11 12 13 14 1 H :s 0.1551 0.1571 -0.0000 0.8848 -0.5759 1.6240 -0.6569 2 H :s -0.9928 -0.6853 -0.0000 -0.4172 -4.2274 4.9718 -4.5625 3 H :s -3.2073 -5.8140 -0.0000 -10.5626 -22.6642 4.8033 -30.7405 4 H :s 2.9065 -5.2418 -0.0000 -0.1853 1.4172 -0.8184 -3.9894 5 H :pz 0.0554 -0.1284 -0.0000 0.5124 0.4004 -0.8021 0.2381 6 H :pz -0.6149 0.2999 -0.0000 -1.7558 -3.0782 4.4186 -2.3997 7 H :pz -1.4729 -2.6357 -0.0000 -0.0568 -7.0785 0.4625 -11.5696 8 H :dxx -0.0050 -0.0006 -0.0025 0.0092 -0.0056 0.0171 -0.0025 9 H :dyy -0.0050 -0.0006 0.0025 0.0092 -0.0056 0.0171 -0.0025 10 H :dzz -0.0164 -0.0201 0.0000 0.0215 -0.0492 0.0444 -0.0554 11 H :dxx -0.0963 -0.1089 0.0077 0.0497 -0.3435 0.6820 -0.4090 12 H :dyy -0.0963 -0.1089 -0.0077 0.0497 -0.3435 0.6820 -0.4090 13 H :dzz -0.2757 -0.2031 0.0000 0.3539 -0.8851 0.8313 -1.0896 14 H :fxxz 0.0169 -0.0364 -0.0007 0.1838 0.1412 -0.2679 0.0927 15 H :fyyz 0.0169 -0.0364 0.0007 0.1838 0.1412 -0.2679 0.0927 16 H :fzzz 0.0080 -0.0563 -0.0000 0.2161 0.1287 -0.2985 0.0568 17 Cl :s -0.0124 0.0080 0.0000 0.0056 -0.0232 -0.0012 0.0225 18 Cl :s -0.2191 0.1338 0.0000 0.1042 -0.4486 -0.0175 0.4421 19 Cl :s -0.4414 0.0443 0.0000 0.3857 -1.6718 -0.1391 1.6938 20 Cl :s 4.2682 -4.9514 -0.0000 -3.9690 7.0176 0.7424 -14.3683 21 Cl :s 3.5062 5.0138 0.0000 7.3917 12.6616 -7.8966 39.0261 22 Cl :s -17.2591 19.2538 0.0000 6.2217 -16.5501 0.7417 22.5469 23 Cl :pz -0.0126 0.3732 -0.0000 -0.0926 -0.1246 0.8067 0.0049 24 Cl :pz 0.2110 1.6770 -0.0000 -0.5300 -0.8583 2.5121 -0.3553 25 Cl :pz -0.1365 -2.6277 0.0000 0.6995 -0.5427 -6.8705 -1.9775 26 Cl :pz -2.9887 2.2875 -0.0000 -3.9265 -14.5888 25.6915 -15.5110 27 Cl :pz 1.3263 -3.9702 -0.0000 -1.7070 -0.3227 -1.8718 -3.4493 28 Cl :dxx 0.0834 -0.1332 -0.0691 -0.1181 0.2475 -0.0160 -0.1955 29 Cl :dyy 0.0834 -0.1332 0.0691 -0.1181 0.2475 -0.0160 -0.1955 30 Cl :dzz 0.1982 -0.0038 0.0000 0.0692 0.1511 0.0657 -0.3364 31 Cl :dxx 0.5590 -0.6882 -0.0493 -0.4390 0.7341 0.2473 -2.2677 32 Cl :dyy 0.5590 -0.6882 0.0493 -0.4390 0.7341 0.2473 -2.2677 33 Cl :dzz 0.8019 -0.6438 -0.0000 -0.8631 2.1433 -0.8427 -0.7473 34 Cl :dxx 2.5156 -2.4697 -0.4884 -1.1474 3.9667 0.2682 -3.3838 35 Cl :dyy 2.5156 -2.4697 0.4884 -1.1474 3.9667 0.2682 -3.3838 36 Cl :dzz 3.2413 -0.9544 0.0000 1.2141 7.9887 -2.6249 1.8609 37 Cl :fxxz 0.0117 -0.0195 -0.0006 -0.0211 0.0121 -0.0802 0.0029 38 Cl :fyyz 0.0117 -0.0195 0.0006 -0.0211 0.0121 -0.0802 0.0029 39 Cl :fzzz -0.0252 -0.0219 -0.0000 0.0006 -0.1002 0.0009 -0.1027 40 Cl :fxxz 0.1340 -0.6120 0.0126 0.1476 0.4136 -2.6463 0.0051 41 Cl :fyyz 0.1340 -0.6120 -0.0126 0.1476 0.4136 -2.6463 0.0051 42 Cl :fzzz 0.0184 -0.7584 0.0000 -0.1807 -0.2235 -2.0197 -0.6325 43 Cl :g500 0.0255 -0.0335 0.0080 -0.0289 0.0626 0.0008 -0.0660 44 Cl :g500 0.0509 -0.0671 -0.0000 -0.0578 0.1252 0.0017 -0.1319 45 Cl :g500 0.0611 -0.0618 0.0052 -0.0208 0.0689 0.0336 -0.2001 46 Cl :g500 0.0255 -0.0335 -0.0080 -0.0289 0.0626 0.0008 -0.0660 47 Cl :g500 0.0611 -0.0618 -0.0052 -0.0208 0.0689 0.0336 -0.2001 48 Cl :g500 0.0472 -0.0201 0.0000 0.0435 0.0654 -0.0273 -0.0840 Orbital 15 11 H :dxx 0.0484 12 H :dyy -0.0484 28 Cl :dxx 0.4538 29 Cl :dyy -0.4538 31 Cl :dxx -0.7902 32 Cl :dyy 0.7902 34 Cl :dxx -0.5213 35 Cl :dyy 0.5213 40 Cl :fxxz -0.0139 41 Cl :fyyz 0.0139 43 Cl :g500 0.1474 45 Cl :g500 0.1435 46 Cl :g500 -0.1474 47 Cl :g500 -0.1435 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0003 -0.0113 0.1171 -0.3606 -0.4547 0.2797 0.8598 2 H :px -0.0006 0.0043 -0.4942 1.1991 1.3288 -1.4205 -3.2015 3 H :px -0.0002 -0.0267 0.0284 -0.9050 -4.0840 -1.1937 0.3593 5 H :dxz -0.0003 -0.0028 -0.0979 -0.0942 -0.6456 -0.5454 0.0564 6 H :fxxx 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344 7 H :fxyy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344 8 H :fxzz 0.0001 -0.0024 0.0390 -0.1434 -0.2321 0.0719 0.3351 9 Cl :px 0.9924 0.0070 1.1068 0.2064 0.0572 2.9775 -0.2720 10 Cl :px -0.0262 -0.9537 4.2868 0.7949 0.3502 9.5102 -0.8499 11 Cl :px 0.0148 -0.0189 -5.0051 -0.8488 0.0330 -14.9851 1.5154 12 Cl :px 0.0156 0.0296 8.5208 1.5664 1.9102 27.2141 -2.6347 13 Cl :px 0.0055 -0.0215 -3.1950 -0.1979 0.5407 -4.5108 0.3333 14 Cl :dxz -0.0031 0.0139 -0.0340 0.1689 -0.0519 -0.0214 0.7589 15 Cl :dxz 0.0081 -0.0154 0.0114 -0.1118 -0.6152 -0.2938 -1.2631 16 Cl :dxz -0.0002 0.0092 -0.0293 0.5206 -2.3239 -0.7755 -1.0720 17 Cl :fxxx -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142 18 Cl :fxyy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142 19 Cl :fxzz -0.0004 -0.0018 -0.0029 0.0111 0.0729 -0.0088 -0.0196 20 Cl :fxxx -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851 21 Cl :fxyy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851 22 Cl :fxzz -0.0004 -0.0072 -1.0710 -0.1483 0.3586 -3.2879 0.3611 23 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352 24 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352 25 Cl :g500 -0.0009 0.0027 -0.0232 0.0024 -0.0257 -0.0600 0.2444 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.5363 -1.5949 -1.5100 -1.6898 2 H :px 0.0000 2.9191 5.9815 5.6462 8.6214 3 H :px 0.0000 3.8319 -1.3828 -1.6417 3.3989 4 H :dxz -0.0000 0.0168 0.0035 0.0059 -0.0426 5 H :dxz 0.0000 1.3886 -0.6363 -0.6155 3.7038 6 H :fxxx 0.0015 -0.1788 -0.5893 -0.5559 -0.5867 7 H :fxyy -0.0046 -0.1788 -0.5893 -0.5559 -0.5867 8 H :fxzz -0.0000 -0.0834 -0.6759 -0.6202 -0.3814 9 Cl :px 0.0000 0.3867 -0.5224 0.9328 1.5569 10 Cl :px 0.0000 1.3926 -2.6305 4.0762 5.0546 11 Cl :px -0.0000 -0.9605 6.7132 -9.6663 -6.8509 12 Cl :px -0.0000 -3.9141 -18.0743 26.0858 1.9293 13 Cl :px -0.0000 -0.6407 1.7806 -2.1235 -1.6936 14 Cl :dxz 0.0000 -0.1625 0.4126 0.4055 0.4384 15 Cl :dxz -0.0000 1.1919 -1.1912 -1.1213 1.9534 16 Cl :dxz -0.0000 2.5405 -0.1634 -0.3823 1.8832 17 Cl :fxxx 0.0216 0.0181 0.0904 -0.1684 -0.0274 18 Cl :fxyy -0.0647 0.0181 0.0904 -0.1684 -0.0274 19 Cl :fxzz 0.0000 -0.1165 0.2667 -0.0025 -0.1887 20 Cl :fxxx -0.2169 0.3789 2.5678 -3.4504 -0.6439 21 Cl :fxyy 0.6508 0.3789 2.5678 -3.4504 -0.6439 22 Cl :fxzz -0.0000 -1.4920 2.1271 -3.7462 -2.4380 23 Cl :g500 0.0017 -0.0848 0.1611 0.1571 0.0847 24 Cl :g500 -0.0051 -0.0848 0.1611 0.1571 0.0847 25 Cl :g500 0.0000 0.0856 0.1120 0.1060 0.3058 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0003 -0.0113 0.1171 -0.3606 -0.4547 0.2797 0.8598 2 H :py -0.0006 0.0043 -0.4942 1.1991 1.3288 -1.4205 -3.2015 3 H :py -0.0002 -0.0267 0.0284 -0.9050 -4.0840 -1.1937 0.3593 5 H :dyz -0.0003 -0.0028 -0.0979 -0.0942 -0.6456 -0.5454 0.0564 6 H :fxxy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344 7 H :fyyy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344 8 H :fyzz 0.0001 -0.0024 0.0390 -0.1434 -0.2321 0.0719 0.3351 9 Cl :py 0.9924 0.0070 1.1068 0.2064 0.0572 2.9775 -0.2720 10 Cl :py -0.0262 -0.9537 4.2868 0.7949 0.3502 9.5102 -0.8499 11 Cl :py 0.0148 -0.0189 -5.0051 -0.8488 0.0330 -14.9851 1.5154 12 Cl :py 0.0156 0.0296 8.5208 1.5664 1.9102 27.2141 -2.6347 13 Cl :py 0.0055 -0.0215 -3.1950 -0.1979 0.5407 -4.5108 0.3333 14 Cl :dyz -0.0031 0.0139 -0.0340 0.1689 -0.0519 -0.0214 0.7589 15 Cl :dyz 0.0081 -0.0154 0.0114 -0.1118 -0.6152 -0.2938 -1.2631 16 Cl :dyz -0.0002 0.0092 -0.0293 0.5206 -2.3239 -0.7755 -1.0720 17 Cl :fxxy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142 18 Cl :fyyy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142 19 Cl :fyzz -0.0004 -0.0018 -0.0029 0.0111 0.0729 -0.0088 -0.0196 20 Cl :fxxy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851 21 Cl :fyyy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851 22 Cl :fyzz -0.0004 -0.0072 -1.0710 -0.1483 0.3586 -3.2879 0.3611 23 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352 24 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352 25 Cl :g500 -0.0009 0.0027 -0.0232 0.0024 -0.0257 -0.0600 0.2444 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.5363 -1.5949 -1.5100 -1.6898 2 H :py -0.0000 2.9191 5.9815 5.6462 8.6214 3 H :py -0.0000 3.8319 -1.3828 -1.6417 3.3989 4 H :dyz -0.0000 0.0168 0.0035 0.0059 -0.0426 5 H :dyz -0.0000 1.3886 -0.6363 -0.6155 3.7038 6 H :fxxy -0.0046 -0.1788 -0.5893 -0.5559 -0.5867 7 H :fyyy 0.0015 -0.1788 -0.5893 -0.5559 -0.5867 8 H :fyzz 0.0000 -0.0834 -0.6759 -0.6202 -0.3814 9 Cl :py 0.0000 0.3867 -0.5224 0.9328 1.5569 10 Cl :py 0.0000 1.3926 -2.6305 4.0762 5.0546 11 Cl :py -0.0000 -0.9605 6.7132 -9.6663 -6.8509 12 Cl :py -0.0000 -3.9141 -18.0743 26.0858 1.9293 13 Cl :py -0.0000 -0.6407 1.7806 -2.1235 -1.6936 14 Cl :dyz 0.0000 -0.1625 0.4126 0.4055 0.4384 15 Cl :dyz 0.0000 1.1919 -1.1912 -1.1213 1.9534 16 Cl :dyz -0.0000 2.5405 -0.1634 -0.3823 1.8832 17 Cl :fxxy -0.0647 0.0181 0.0904 -0.1684 -0.0274 18 Cl :fyyy 0.0216 0.0181 0.0904 -0.1684 -0.0274 19 Cl :fyzz 0.0000 -0.1165 0.2667 -0.0025 -0.1887 20 Cl :fxxy 0.6508 0.3789 2.5678 -3.4504 -0.6439 21 Cl :fyyy -0.2169 0.3789 2.5678 -3.4504 -0.6439 22 Cl :fyzz 0.0000 -1.4920 2.1271 -3.7462 -2.4380 23 Cl :g500 -0.0051 -0.0848 0.1611 0.1571 0.0847 24 Cl :g500 0.0017 -0.0848 0.1611 0.1571 0.0847 25 Cl :g500 -0.0000 0.0856 0.1120 0.1060 0.3058 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0051 0.0129 0.0102 0.1523 0.0000 -0.0103 -0.0632 2 H :dxy -0.0155 -0.0967 0.0115 -1.6852 0.0000 0.0102 -0.1813 3 H :fxyz 0.0014 -0.0005 0.0228 -0.0753 0.0000 -0.0153 -0.1175 4 Cl :dxy 0.1382 -0.9077 0.0829 0.1936 0.0000 -0.3717 0.0178 5 Cl :dxy 0.0986 1.5804 -0.1454 -0.2255 -0.0000 -2.4540 0.0849 6 Cl :dxy 0.9768 1.0426 -0.0645 0.3334 0.0000 -0.6101 0.0258 7 Cl :fxyz 0.0012 0.0008 -0.0931 0.0013 0.0000 0.0405 1.1738 8 Cl :fxyz -0.0253 0.0279 1.0629 -0.9765 -0.0000 -0.0191 -0.7775 9 Cl :g500 -0.0159 -0.2949 0.0271 0.0584 -0.2887 0.4420 -0.0287 10 Cl :g500 -0.0159 -0.2949 0.0271 0.0584 0.2887 0.4420 -0.0287 11 Cl :g500 -0.0104 -0.2869 0.0047 0.1369 0.0000 0.3224 0.1708 Orbital 8 9 10 1 H :dxy 0.0258 -0.2580 1.2440 2 H :dxy -1.1976 1.4495 -0.4065 3 H :fxyz -0.1538 1.5407 0.3514 4 Cl :dxy -0.0242 -0.2845 -1.5003 5 Cl :dxy -0.3531 0.0880 5.0221 6 Cl :dxy 0.1255 -0.1108 0.0689 7 Cl :fxyz -0.2698 0.8252 0.4462 8 Cl :fxyz -0.5548 0.5190 -0.1561 9 Cl :g500 -0.0398 -0.0069 -0.4929 10 Cl :g500 -0.0398 -0.0069 -0.4929 11 Cl :g500 0.9735 -0.6430 -0.7674 Total CPU time used in SIRIUS : 1.52 seconds Total wall time used in SIRIUS : 0.43 seconds Date and time (Linux) : Wed Jan 22 19:10:05 2020 Host name : nazare092.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.2862229316932599 Iter. 1: Coupled cluster CC2 energy : -460.2861911772326380 Iter. 2: Coupled cluster CC2 energy : -460.2873138293906550 Iter. 3: Coupled cluster CC2 energy : -460.2873856070668239 Iter. 4: Coupled cluster CC2 energy : -460.2873407159081012 Iter. 5: Coupled cluster CC2 energy : -460.2873429017494118 Iter. 6: Coupled cluster CC2 energy : -460.2873440366502109 Iter. 7: Coupled cluster CC2 energy : -460.2873438861356590 Iter. 8: Coupled cluster CC2 energy : -460.2873438435290154 Iter. 9: Coupled cluster CC2 energy : -460.2873438490848343 CC2 energy converged to within 0.10D-07 is -460.287343849085 Final 2-norm of the CC vector function: 2.23914111D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9280491002 Total MP2 energy: -460.2862229317 Total CC2 energy: -460.2873438491 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5230010569 14.2315827007 2 0.5553460790 15.1117355243 3 0.5689530639 15.4820004181 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.764342792216041 @@ 1 2 -459.731997770116493 @@ 1 3 -459.718390785224642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6366 % Double Excitation Contribution : 2.3634 % ||T1||/||T2|| : 6.4274 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 | | 0.695231 | | 3 3 | 1 2 | 285 | | -0.695231 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047812 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3064 % Double Excitation Contribution : 3.6936 % ||T1||/||T2|| : 5.1063 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 | | 0.917484 | | 2 2 | 1 2 | 239 | | -0.206210 | | 3 3 | 1 2 | 285 | | -0.206210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.045624 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056626 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6960 % Double Excitation Contribution : 3.3040 % ||T1||/||T2|| : 5.4099 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 | | 0.265327 | | 1 1 | 2 5 | 174 | | 0.274149 | | 2 2 | 1 2 | 239 | | 0.631764 | | 3 3 | 1 2 | 285 | | 0.631764 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.046613 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.072000 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036354 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4899193813 13.3313845157 2 0.5110452807 13.9062494809 3 0.5113647070 13.9149415137 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.797424467813869 @@ 1 2 -459.776298568419975 @@ 1 3 -459.775979142081951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4138 % Double Excitation Contribution (+/-): 0.2366 % / 0.3495 % ||T1||/||T2|| : 13.0230 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 | | 0.671199 | | 3 3 | 1 2 | 285 | | 0.671199 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2317 % Double Excitation Contribution (+/-): 0.1915 % / 0.5768 % ||T1||/||T2|| : 11.3650 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 | | 0.698207 | | 3 3 | 1 2 | 285 | | -0.698207 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4400 % Double Excitation Contribution (+/-): 0.1753 % / 0.3847 % ||T1||/||T2|| : 13.3260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.657263 | | 3 3 | 2 2 | 286 | | 0.657263 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.005162 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.004277 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004675 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004394 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003236 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007622 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004926 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003828 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003063 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003311 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.003932 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003089 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005617 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004908 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004752 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003626 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004309 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003912 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005286 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.003709 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.003563 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004045 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | -0.003258 | | 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003162 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003741 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.005162 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.004277 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004675 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004394 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003236 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007622 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004926 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003828 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003063 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003311 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.003932 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003089 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005617 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004908 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004752 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003626 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004309 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003912 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005286 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.003709 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.003563 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004045 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | -0.003258 | | 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003162 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003741 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009940 | | 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003233 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005011 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006591 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005113 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007239 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004523 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005113 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007239 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.003364 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007117 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003207 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004058 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004705 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007117 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003207 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004058 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003401 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004523 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003401 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004705 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009940 | | 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003233 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005011 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003779 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004726 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004220 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003750 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004733 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003190 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.011388 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005427 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.006539 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003319 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.003197 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007069 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004926 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011388 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005427 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.006539 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003197 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003162 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.007069 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003693 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.010269 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003399 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010269 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003399 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003693 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003779 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004726 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004220 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004926 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011388 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005427 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.006539 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003197 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003162 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.007069 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003750 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004733 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003190 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.011388 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005427 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.006539 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003319 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.003197 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007069 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003693 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002993 ******************************************************************************* -------------------------- 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 0.3739797513 10.1765066998 2 0.4457304454 12.1289424026 3 0.4948316728 13.4650547665 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.913364097769488 @@ 2 2 -459.841613403732765 @@ 2 3 -459.792512176333389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8833 % Double Excitation Contribution : 3.1167 % ||T1||/||T2|| : 5.5755 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 | | 0.965779 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.075000 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4280 % Double Excitation Contribution : 2.5720 % ||T1||/||T2|| : 6.1547 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 | | 0.714402 | | 1 2 | 3 2 | 161 | | 0.614541 | | 1 2 | 4 2 | 162 | | 0.215883 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.041588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197411 Printed all double excitations greater than 0.032075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9975 % Double Excitation Contribution : 3.0025 % ||T1||/||T2|| : 5.6838 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 | | -0.654766 | | 1 2 | 3 2 | 161 | | 0.711873 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.042449 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.051432 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.040126 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034656 ******************************************************************************* -------------------------- 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 0.3639491380 9.9035598273 2 0.4088515514 11.1254166500 3 0.4851956065 13.2028440645 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.923394711074309 @@ 2 2 -459.878492297683749 @@ 2 3 -459.802148242620717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0580 % Double Excitation Contribution (+/-): 0.2602 % / 0.6819 % ||T1||/||T2|| : 10.2546 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 | | 0.960477 | | 1 2 | 4 2 | 162 | | 0.213385 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031142 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.022524 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3875 % Double Excitation Contribution (+/-): 0.1490 % / 0.4635 % ||T1||/||T2|| : 12.7388 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 | | 0.593199 | | 1 2 | 3 2 | 161 | | 0.716373 | | 1 2 | 4 2 | 162 | | 0.267553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003229 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.003605 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003691 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004783 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (+) 28796 | -0.003137 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004544 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.003640 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004307 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006980 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005020 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008068 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005379 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005974 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004137 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004931 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.003593 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (+) 48943 | 0.003154 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.004615 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005062 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.003414 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.009381 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011786 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003683 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.003397 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004993 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006080 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004443 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007193 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004456 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005519 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004553 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.011647 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007257 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.004720 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003747 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004109 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.003709 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004511 | | 2 2 1 2 | 4 10 2 1 | 27 225 | (-) 49979 | 0.003140 | | 2 2 1 2 | 22 10 3 1 | 68 225 | (+) 50020 | -0.003340 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004405 | | 2 2 1 2 | 3 10 4 1 | 72 225 | (+) 50024 | 0.003146 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004366 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004959 | | 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003314 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005857 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005944 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006440 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.003476 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004578 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005170 | | 2 2 1 2 | 2 21 2 1 | 25 236 | (-) 52430 | 0.003294 | | 2 2 1 2 | 2 21 4 1 | 71 236 | (+) 52476 | -0.003425 | | 2 2 1 2 | 2 21 4 1 | 71 236 | (-) 52476 | 0.003299 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.003694 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.004435 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.003631 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.004625 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006531 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.004915 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004468 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.006622 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003545 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.004921 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003259 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.005617 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.003370 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.004160 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006107 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.010336 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004668 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.003632 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006147 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003747 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004773 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008551 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005411 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.010286 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004515 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (+) 49908 | 0.003303 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.005271 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (+) 49909 | 0.003168 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007018 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003823 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003631 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005199 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004502 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.004419 | | 1 2 2 2 | 13 12 1 1 | 128 227 | (+) 50526 | 0.003160 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.003670 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014476 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005805 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006198 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.003428 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003842 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005575 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003609 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005779 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003733 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004434 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004773 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008551 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005411 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.010286 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (+) 65258 | -0.003303 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.005271 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (+) 65259 | -0.003168 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007018 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004578 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005170 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (+) 65324 | 0.003340 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.003605 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004405 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005515 | | 4 3 3 3 | 11 9 1 2 | 212 293 | (+) 65328 | 0.003146 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.003863 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.003370 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004515 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004133 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004370 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003747 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004600 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004113 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003653 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005373 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.003694 | | 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.003301 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (+) 86395 | -0.003317 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005064 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.003130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1045 % Double Excitation Contribution (+/-): 0.2360 % / 0.6595 % ||T1||/||T2|| : 10.5200 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 | | 0.762579 | | 1 2 | 3 2 | 161 | | -0.608942 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.020734 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023344 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018926 ******************************************************************************* -------------------------- 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 0.3739797513 10.1765066998 2 0.4457304454 12.1289424026 3 0.4948316728 13.4650547665 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.913364097769488 @@ 3 2 -459.841613403732708 @@ 3 3 -459.792512176333332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8833 % Double Excitation Contribution : 3.1167 % ||T1||/||T2|| : 5.5755 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 | | 0.965779 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.075000 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4280 % Double Excitation Contribution : 2.5720 % ||T1||/||T2|| : 6.1547 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 | | 0.714402 | | 1 3 | 3 2 | 183 | | 0.614541 | | 1 3 | 4 2 | 184 | | 0.215883 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.041588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197411 Printed all double excitations greater than 0.032075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9975 % Double Excitation Contribution : 3.0025 % ||T1||/||T2|| : 5.6838 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 | | -0.654766 | | 1 3 | 3 2 | 183 | | 0.711873 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.042449 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051136 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.040126 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.051432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034656 ******************************************************************************* -------------------------- 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 0.3639491380 9.9035598273 2 0.4088515514 11.1254166500 3 0.4851956065 13.2028440645 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.923394711074309 @@ 3 2 -459.878492297683692 @@ 3 3 -459.802148242620774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0580 % Double Excitation Contribution (+/-): 0.2602 % / 0.6819 % ||T1||/||T2|| : 10.2546 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 | | 0.960477 | | 1 3 | 4 2 | 184 | | 0.213385 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031142 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028080 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.022524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3875 % Double Excitation Contribution (+/-): 0.1490 % / 0.4635 % ||T1||/||T2|| : 12.7388 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 | | 0.593199 | | 1 3 | 3 2 | 183 | | 0.716373 | | 1 3 | 4 2 | 184 | | 0.267553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003229 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.003605 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003691 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004783 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (+) 28842 | -0.003137 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004544 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004773 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008551 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005411 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.010286 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (+) 38856 | -0.003303 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.005271 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (+) 38857 | -0.003168 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007018 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004578 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005170 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.003640 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004307 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006980 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005020 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008068 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005379 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005974 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004137 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004931 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.003605 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005515 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.003863 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.003694 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003545 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011786 | | 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.003397 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006080 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014476 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005805 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006198 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.003428 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.004921 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003259 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.005617 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.003370 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.004160 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004443 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007193 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004456 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005519 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004553 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (+) 56662 | -0.003303 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.005271 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (+) 56663 | -0.003168 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007018 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003842 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004366 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005575 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003609 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005779 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003733 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004434 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006440 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.003593 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004511 | | 4 2 2 2 | 11 17 2 2 | 137 255 | (-) 56779 | -0.003140 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.003476 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.004435 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.004625 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (+) 55697 | 0.003154 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.004615 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005062 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.003414 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006531 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.004915 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004468 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.006622 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.010336 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006147 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003747 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.011647 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007257 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.004720 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003747 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004109 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.003709 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004773 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008551 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005411 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.010286 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004515 | | 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003631 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004502 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004959 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.004419 | | 1 2 3 2 | 12 19 2 2 | 192 257 | (+) 57280 | 0.003160 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005857 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004578 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005170 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.003670 | | 3 3 1 3 | 20 5 4 1 | 89 266 | (-) 59184 | 0.003299 | | 4 3 2 3 | 9 5 2 1 | 135 266 | (-) 59230 | 0.003294 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.003370 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004515 | | 4 1 1 2 | 10 7 4 1 | 43 122 | (+) 86291 | -0.003340 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003747 | | 4 1 1 2 | 9 13 5 1 | 53 128 | (+) 87183 | -0.003146 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.009381 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006107 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003823 | | 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003314 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004113 | | 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.003301 | | 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003683 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004668 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003653 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004405 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005373 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.003694 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004370 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004405 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.003631 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (+) 96499 | -0.003340 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004133 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005199 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005944 | | 2 1 3 2 | 15 33 1 2 | 116 191 | (+) 96507 | 0.003425 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (+) 96653 | -0.003317 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005064 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004993 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.003632 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003747 | | 2 1 3 2 | 17 39 1 2 | 118 197 | (+) 97391 | 0.003146 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.003130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1045 % Double Excitation Contribution (+/-): 0.2360 % / 0.6595 % ||T1||/||T2|| : 10.5200 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 | | 0.762579 | | 1 3 | 3 2 | 183 | | -0.608942 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023344 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027311 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.020734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018926 ******************************************************************************* -------------------------- 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 0.5230011009 14.2315838988 2 0.5266849280 14.3318259335 3 0.5713809479 15.5480665049 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.764342748184049 @@ 4 2 -459.760658921079539 @@ 4 3 -459.715962901135072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1313 % Double Excitation Contribution : 2.8687 % ||T1||/||T2|| : 5.8188 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 | | 0.693429 | | 3 2 | 1 2 | 79 | | 0.693430 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050503 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044868 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044868 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2751 % Double Excitation Contribution : 2.7249 % ||T1||/||T2|| : 5.9748 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 | | 0.693374 | | 3 2 | 1 2 | 79 | | -0.693370 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042255 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042256 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042256 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6259 % Double Excitation Contribution : 2.3741 % ||T1||/||T2|| : 6.4125 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 | | 0.693358 | | 3 2 | 2 2 | 80 | | -0.693334 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007351 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007351 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009852 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009210 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009853 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009211 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.007136 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009052 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012016 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.025199 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.011944 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.025199 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011945 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008581 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.009108 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.016203 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.006431 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015554 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.016203 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.006431 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015554 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.025200 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.016205 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011945 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.006432 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015554 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.007137 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008582 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009052 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.009108 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012016 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.025200 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.016205 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.011945 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.006432 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015555 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007571 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012914 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007808 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007806 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007571 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007571 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007570 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012914 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007806 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012915 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012915 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007807 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008719 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008499 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009707 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008531 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.006571 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008719 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.006981 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.010041 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011388 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016787 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.010950 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008395 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012898 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007359 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011739 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.013135 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007624 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009707 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.022582 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011275 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011165 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012897 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008178 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008277 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008327 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007562 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.013134 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007624 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009707 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008719 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007061 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012722 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013134 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007743 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007624 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013900 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009479 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012897 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011142 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009631 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007470 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012898 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008499 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009708 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008532 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.006571 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008719 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.006981 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011275 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011166 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012898 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008179 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.010041 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011388 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011143 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009631 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007471 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012898 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012898 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011739 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013900 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008278 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008327 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007359 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007062 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012722 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013134 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007744 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007625 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009479 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012898 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.022581 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016788 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.010950 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008396 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197612 Printed all double excitations greater than 0.006163 ******************************************************************************* -------------------------- 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 0.5110453001 13.9062500092 2 0.5278537226 14.3636304529 3 0.5443866353 14.8135138926 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.776298549003400 @@ 4 2 -459.759490126464186 @@ 4 3 -459.742957213759325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2317 % Double Excitation Contribution (+/-): 0.1915 % / 0.5768 % ||T1||/||T2|| : 11.3650 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 | | 0.698206 | | 3 2 | 1 2 | 79 | | 0.698207 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019568 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1206 % Double Excitation Contribution (+/-): 0.1996 % / 0.6798 % ||T1||/||T2|| : 10.6166 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 | | 0.700356 | | 3 2 | 1 2 | 79 | | -0.700356 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024231 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.1292 % / 0.4343 % ||T1||/||T2|| : 13.2833 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 | | 0.694693 | | 3 2 | 2 2 | 80 | | 0.694652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003648 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003648 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004851 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004505 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004851 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004506 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003378 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004214 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.006846 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004225 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004664 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011756 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005776 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004934 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003938 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003116 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003940 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006956 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.003074 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007027 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004664 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011755 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003941 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006958 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005777 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.003074 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007027 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003378 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004214 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.006846 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004935 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003938 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004226 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003116 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003326 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005111 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003683 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004939 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003682 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003988 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003118 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.003985 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003987 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006308 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003855 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004939 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006518 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006308 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003326 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004863 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.003735 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003855 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005111 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004068 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006093 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003484 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004765 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004201 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003841 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.003181 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003224 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004304 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003454 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003862 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004792 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003553 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005482 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006594 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005433 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004177 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003362 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004516 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.011241 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004041 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005177 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004391 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003452 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004018 | | 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003192 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003199 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004091 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003717 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005876 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003503 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003420 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006216 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005730 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006484 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003784 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003786 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006651 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004234 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003958 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004600 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006375 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003140 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005102 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003869 | | 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003021 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004071 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006096 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003485 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004767 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004202 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003841 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.003181 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003224 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004304 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003454 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004041 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005177 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004391 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003863 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004792 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003553 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005482 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005103 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003869 | | 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003022 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003140 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004516 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005878 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006655 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003452 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004018 | | 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003192 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003199 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004091 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003362 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003420 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006215 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005730 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006484 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003784 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003786 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004600 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006375 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.011246 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004235 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006595 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003958 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003502 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005433 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004178 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.003003 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 : -460.2873438490848343 Iter. 1: Coupled cluster CCSD energy : -460.2967299727820318 Iter. 2: Coupled cluster CCSD energy : -460.3009252054051785 Iter. 3: Coupled cluster CCSD energy : -460.3008606452531239 Iter. 4: Coupled cluster CCSD energy : -460.3008354254588994 Iter. 5: Coupled cluster CCSD energy : -460.3008423353175544 Iter. 6: Coupled cluster CCSD energy : -460.3008418472476819 Iter. 7: Coupled cluster CCSD energy : -460.3008417972126836 Iter. 8: Coupled cluster CCSD energy : -460.3008418568246043 Iter. 9: Coupled cluster CCSD energy : -460.3008418486400615 CCSD energy converged to within 0.10D-07 is -460.300841848640 Final 2-norm of the CC vector function: 4.47757625D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9280491002 Total RSTAR energy: -460.2873438491 Total CCSD energy: -460.3008418486 +--------------------------------------------+ ! 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 0.5200378082 14.1509486015 2 0.5513524816 15.0030642126 3 0.5669842977 15.4284275645 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.780804040483474 @@ 1 2 -459.749489367016622 @@ 1 3 -459.733857550986727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8134 % Double Excitation Contribution : 3.1866 % ||T1||/||T2|| : 5.5120 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 | | 0.692091 | | 3 3 | 1 2 | 285 | | -0.692091 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053653 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196788 Printed all double excitations greater than 0.035702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9888 % Double Excitation Contribution : 5.0112 % ||T1||/||T2|| : 4.3538 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 | | 0.929991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051499 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056334 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.194924 Printed all double excitations greater than 0.044771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7945 % Double Excitation Contribution : 4.2055 % ||T1||/||T2|| : 4.7727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.300008 | | 2 2 | 1 2 | 239 | | 0.637441 | | 3 3 | 1 2 | 285 | | 0.637441 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.049822 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.071760 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.049822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041015 -------------------------- 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 0.4885848447 13.2950699289 2 0.5079566173 13.8222026755 3 0.5090122970 13.8509291820 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.812257003919342 @@ 1 2 -459.792885231333912 @@ 1 3 -459.791829551613830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2832 % Double Excitation Contribution (+/-): 0.2707 % / 0.4461 % ||T1||/||T2|| : 11.7693 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 | | 0.667547 | | 3 3 | 1 2 | 285 | | 0.667547 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2520 % Double Excitation Contribution (+/-): 0.1874 % / 0.5606 % ||T1||/||T2|| : 11.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.653329 | | 3 3 | 2 2 | 286 | | 0.653329 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.005769 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005411 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004158 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005723 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004103 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009500 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004576 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004725 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003566 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003532 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.004799 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005491 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005030 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005672 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003824 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005317 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004343 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006406 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004470 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.003808 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003979 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | -0.003481 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003878 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.005769 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005411 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004158 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005723 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004103 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009500 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004576 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004725 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003566 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003532 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.004799 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005491 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005030 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005672 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003824 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005317 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004343 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006406 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004470 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.003808 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003979 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | -0.003481 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003878 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012804 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005867 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007646 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006116 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008148 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004413 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006116 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008148 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004351 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007331 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004183 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004982 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007331 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004183 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003519 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004413 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003519 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004982 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012804 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005867 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003959 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004729 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004852 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003536 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004856 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005536 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004244 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.013763 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007000 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003593 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008690 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003924 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004251 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008728 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004576 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013763 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007000 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008690 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004251 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008728 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.003555 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003811 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.003555 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.010735 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003646 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010735 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003646 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003811 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003959 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004729 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004852 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003536 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004576 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013763 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007000 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008690 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004251 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008728 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004856 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005536 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004244 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.013763 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007000 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003593 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008690 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003924 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004251 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008728 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003811 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.003555 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.003555 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.003459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0569 % Double Excitation Contribution (+/-): 0.1744 % / 0.7688 % ||T1||/||T2|| : 10.2484 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 | | 0.697205 | | 3 3 | 1 2 | 285 | | -0.697205 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019423 ******************************************************************************* -------------------------- 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 0.3734408809 10.1618432906 2 0.4420183270 12.0279305245 3 0.4922151333 13.3938551069 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.927400967713368 @@ 2 2 -459.858823521614738 @@ 2 3 -459.808626715312926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2924 % Double Excitation Contribution : 3.7076 % ||T1||/||T2|| : 5.0963 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 | | 0.961295 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.078311 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.056466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4445 % Double Excitation Contribution : 3.5555 % ||T1||/||T2|| : 5.2082 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 | | 0.696555 | | 1 2 | 3 2 | 161 | | 0.623506 | | 1 2 | 4 2 | 162 | | 0.220434 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.045081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1163 % Double Excitation Contribution : 3.8837 % ||T1||/||T2|| : 4.9748 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 | | -0.664759 | | 1 2 | 3 2 | 161 | | 0.695147 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043785 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057100 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.042587 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039414 ******************************************************************************* -------------------------- 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 0.3631663527 9.8822591559 2 0.4057875630 11.0420412838 3 0.4831330670 13.1467195103 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.937675495924509 @@ 2 2 -459.895054285663889 @@ 2 3 -459.817708781653835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9339 % Double Excitation Contribution (+/-): 0.2349 % / 0.8311 % ||T1||/||T2|| : 9.6333 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 | | 0.957600 | | 1 2 | 4 2 | 162 | | 0.219288 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033035 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021210 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1942 % Double Excitation Contribution (+/-): 0.1480 % / 0.6578 % ||T1||/||T2|| : 11.0947 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 | | 0.585785 | | 1 2 | 3 2 | 161 | | 0.720084 | | 1 2 | 4 2 | 162 | | 0.268958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004255 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005043 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003658 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005405 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005334 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.003752 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003892 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007779 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004639 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009217 | | 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003727 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006890 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008094 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005010 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006005 | | 4 1 3 1 | 10 4 1 4 | 211 133 | (-) 29647 | -0.003655 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005166 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006081 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004157 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.003926 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008802 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012132 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003612 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.003699 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004638 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006324 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004311 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004189 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.006495 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005479 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004738 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007200 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003869 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005866 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.014581 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008880 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005646 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005348 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005293 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.003797 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003706 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004745 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.003658 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004121 | | 2 2 1 2 | 3 10 4 1 | 72 225 | (+) 50024 | 0.003613 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005185 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005274 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006195 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006087 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006631 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004010 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005919 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006755 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.003732 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.005156 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.003607 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005004 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006628 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.005313 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004782 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007419 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004208 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.005937 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007597 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004970 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005218 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003778 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005725 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.011836 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004787 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003655 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006812 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005348 | | 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.003867 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004538 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009810 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005311 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012267 | | 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004358 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006291 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.006469 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008974 | | 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004265 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005483 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004705 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.004649 | | 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.003960 | | 1 2 2 2 | 39 16 1 1 | 154 231 | (-) 51444 | -0.003716 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004322 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.016333 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006767 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007103 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004311 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004297 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003735 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005406 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003660 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005575 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003958 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005083 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004538 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009810 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005311 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012267 | | 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004358 | | 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.003960 | | 2 3 1 3 | 4 11 1 2 | 4 295 | (-) 65566 | 0.003716 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.006469 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008974 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005919 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006755 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.003658 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004600 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004121 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006190 | | 4 3 3 3 | 11 9 1 2 | 212 293 | (+) 65328 | 0.003613 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004219 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004157 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004970 | | 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004265 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006291 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003778 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004738 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005166 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004598 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004311 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005348 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005403 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005435 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003915 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006043 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004201 | | 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.003733 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005725 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004311 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.003591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9268 % Double Excitation Contribution (+/-): 0.2192 % / 0.8540 % ||T1||/||T2|| : 9.6010 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 | | 0.765436 | | 1 2 | 3 2 | 161 | | -0.602353 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024468 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.029643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020719 ******************************************************************************* -------------------------- 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 0.3734408809 10.1618432906 2 0.4420183270 12.0279305245 3 0.4922151333 13.3938551069 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.927400967713709 @@ 3 2 -459.858823521615079 @@ 3 3 -459.808626715313096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2924 % Double Excitation Contribution : 3.7076 % ||T1||/||T2|| : 5.0963 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 | | 0.961295 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.078311 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.056466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4445 % Double Excitation Contribution : 3.5555 % ||T1||/||T2|| : 5.2082 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 | | 0.696555 | | 1 3 | 3 2 | 183 | | 0.623506 | | 1 3 | 4 2 | 184 | | 0.220434 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.045081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1163 % Double Excitation Contribution : 3.8837 % ||T1||/||T2|| : 4.9748 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 | | -0.664759 | | 1 3 | 3 2 | 183 | | 0.695147 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043785 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055719 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.042587 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039414 ******************************************************************************* -------------------------- 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 0.3631663527 9.8822591559 2 0.4057875630 11.0420412838 3 0.4831330670 13.1467195103 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.937675495924850 @@ 3 2 -459.895054285664287 @@ 3 3 -459.817708781654062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9339 % Double Excitation Contribution (+/-): 0.2349 % / 0.8311 % ||T1||/||T2|| : 9.6333 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 | | 0.957600 | | 1 3 | 4 2 | 184 | | 0.219288 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033035 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028288 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1942 % Double Excitation Contribution (+/-): 0.1480 % / 0.6578 % ||T1||/||T2|| : 11.0947 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 | | 0.585785 | | 1 3 | 3 2 | 183 | | 0.720084 | | 1 3 | 4 2 | 184 | | 0.268958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004255 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005043 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003658 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005405 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005334 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004538 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009810 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005311 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012267 | | 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004358 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.006469 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008974 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005919 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006755 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.003752 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003892 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007779 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004639 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009217 | | 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003727 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006890 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008094 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005010 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006005 | | 1 1 3 1 | 31 4 2 4 | 211 133 | (-) 29647 | -0.003655 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004600 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006190 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004219 | | 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.003960 | | 1 1 3 1 | 2 4 1 5 | 139 176 | (-) 39164 | 0.003716 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.003732 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004208 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012132 | | 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.003699 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006324 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004311 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.016333 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006767 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007103 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004311 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004297 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.005937 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007597 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004970 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005218 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003778 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004189 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.006495 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005479 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004738 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007200 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003869 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005866 | | 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.003867 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.006469 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008974 | | 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004265 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003735 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005185 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005406 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003660 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005575 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003958 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005083 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006631 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004745 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004010 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.005156 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005004 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005166 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006081 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004157 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.003926 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006628 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.005313 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004782 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007419 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.011836 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003655 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006812 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005348 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.014581 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008880 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005646 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005348 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005293 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.003797 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003706 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004538 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009810 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005311 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012267 | | 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004358 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006291 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004705 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005274 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.004649 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006195 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005919 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006755 | | 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.003960 | | 1 2 3 2 | 38 23 2 2 | 218 261 | (-) 58198 | 0.003716 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004322 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004157 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004970 | | 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004265 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006291 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003778 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004738 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005348 | | 4 1 1 2 | 9 13 5 1 | 53 128 | (+) 87183 | -0.003613 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008802 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005725 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.003658 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005435 | | 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.003733 | | 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003612 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004787 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003915 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004121 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006043 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004201 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004598 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.003658 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004121 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004311 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.003607 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005166 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005483 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006087 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005725 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004638 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004311 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005348 | | 2 1 3 2 | 17 39 1 2 | 118 197 | (+) 97391 | 0.003613 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.003591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9268 % Double Excitation Contribution (+/-): 0.2192 % / 0.8540 % ||T1||/||T2|| : 9.6010 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 | | 0.765436 | | 1 3 | 3 2 | 183 | | -0.602353 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024468 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.029643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020719 ******************************************************************************* -------------------------- 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 0.5200380330 14.1509547209 2 0.5237378412 14.2516316233 3 0.5653381932 15.3836347827 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.780803815597494 @@ 4 2 -459.777104007400055 @@ 4 3 -459.735503655478112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1800 % Double Excitation Contribution : 3.8200 % ||T1||/||T2|| : 5.0177 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 | | 0.689823 | | 3 2 | 1 2 | 79 | | 0.689823 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058094 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048859 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048859 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.039090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3771 % Double Excitation Contribution : 3.6229 % ||T1||/||T2|| : 5.1578 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 | | 0.689801 | | 3 2 | 1 2 | 79 | | -0.689801 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046050 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046050 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046050 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4363 % Double Excitation Contribution : 3.5637 % ||T1||/||T2|| : 5.2020 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 | | 0.688744 | | 3 2 | 2 2 | 80 | | -0.688722 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009071 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010554 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009072 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010554 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008681 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010793 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015892 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.030032 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.007701 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.015449 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.030032 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015449 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011244 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.011306 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.007883 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021292 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008513 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.008812 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.018836 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021292 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008812 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018837 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.030033 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021292 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015449 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008812 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018836 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008682 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011244 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010793 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.011307 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015893 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.007883 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.030033 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021292 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008513 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.007702 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.015449 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.008812 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.018837 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011189 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014805 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007776 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007776 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011189 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011189 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011189 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.014805 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007776 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.014806 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014806 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007776 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011538 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010963 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.015872 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011268 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011538 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008608 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.010458 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012825 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018495 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011079 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008733 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018167 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013245 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019029 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011515 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.015873 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009478 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030335 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015383 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013479 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018167 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012049 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007919 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008932 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008360 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019029 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011515 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.015872 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011538 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008714 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.007778 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016758 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019029 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009579 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011515 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014760 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009498 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018167 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010025 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008008 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007634 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018167 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009478 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010963 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.015873 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011268 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011539 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008608 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015384 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013480 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018167 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012049 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.010459 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012826 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010026 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008009 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007634 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018167 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018167 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013246 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014760 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007920 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008932 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008714 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.007778 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016759 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019029 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009579 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011516 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009498 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018167 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030336 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018496 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011079 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008733 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.007551 ******************************************************************************* -------------------------- 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 0.5090128472 13.8509441524 2 0.5243355997 14.2678974597 3 0.5402340209 14.7005155058 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.791829001461679 @@ 4 2 -459.776506248892304 @@ 4 3 -459.760607827745673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0569 % Double Excitation Contribution (+/-): 0.1744 % / 0.7687 % ||T1||/||T2|| : 10.2486 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 | | 0.697203 | | 3 2 | 1 2 | 79 | | 0.697203 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021889 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8794 % Double Excitation Contribution (+/-): 0.1861 % / 0.9345 % ||T1||/||T2|| : 9.3934 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 | | 0.699347 | | 3 2 | 1 2 | 79 | | -0.699347 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027946 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2197 % Double Excitation Contribution (+/-): 0.1294 % / 0.6509 % ||T1||/||T2|| : 11.2763 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 | | 0.693778 | | 3 2 | 2 2 | 80 | | 0.693778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003790 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003790 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005001 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005408 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005001 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005408 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004225 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004817 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003991 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007383 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005105 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004343 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015090 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007815 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005267 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004343 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004156 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.009988 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004382 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008991 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004343 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015090 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004156 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.009988 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007815 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004382 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008991 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004225 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004817 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003991 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007383 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005267 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004343 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005105 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005565 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003716 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005112 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003716 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006012 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004298 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004118 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006012 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007574 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004170 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003576 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005112 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006309 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007574 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005209 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.003932 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004170 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005565 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003576 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005363 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006222 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003681 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.008182 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005653 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003604 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005920 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004341 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003625 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005275 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003648 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006510 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006855 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005687 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004527 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004774 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015003 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005291 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006322 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005947 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004040 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003675 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004127 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004723 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004369 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004920 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004402 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003895 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008502 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005814 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.009842 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004860 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005803 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007598 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004477 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003552 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004834 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009258 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004996 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003778 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005363 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006222 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003681 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.008182 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005653 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003604 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005920 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004341 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005291 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006322 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005947 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004040 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003625 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005275 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003648 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006510 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004996 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003778 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004774 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004920 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007598 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003675 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004127 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004723 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004402 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003895 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008502 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005814 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.009842 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004860 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005803 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003552 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004834 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009258 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015003 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004477 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006855 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005687 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004527 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.003533 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 : -460.3008418486400615 Iter. 1: Coupled cluster CC3 energy : -460.3109446635661470 Iter. 2: Coupled cluster CC3 energy : -460.3113114748331327 Iter. 3: Coupled cluster CC3 energy : -460.3114554528668805 Iter. 4: Coupled cluster CC3 energy : -460.3114574789914855 Iter. 5: Coupled cluster CC3 energy : -460.3114537513795881 Iter. 6: Coupled cluster CC3 energy : -460.3114542463399630 Iter. 7: Coupled cluster CC3 energy : -460.3114543135376948 Iter. 8: Coupled cluster CC3 energy : -460.3114543076407017 CC3 energy converged to within 0.10D-07 is -460.311454307641 Final 2-norm of the CC vector function: 6.74783940D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9280491002 Total RSTAR energy: -460.3008418486 Total CC3 energy: -460.3114543076 +--------------------------------------------+ ! 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= 0.566984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5177674168 14.0891681103 2 0.5479870507 14.9114861787 3 0.5631158547 15.3231618775 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.793686890826677 @@ 1 2 -459.763467256939634 @@ 1 3 -459.748338452922667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2119 % Double Excitation Contribution : 3.7881 % ||T1||/||T2|| : 5.0397 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 | | 0.689969 | | 3 3 | 1 2 | 285 | | -0.689969 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060311 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.038926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5413 % Double Excitation Contribution : 6.4587 % ||T1||/||T2|| : 3.8057 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 | | 0.925621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060115 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068987 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052319 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068987 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7155 % Double Excitation Contribution : 5.2845 % ||T1||/||T2|| : 4.2336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.285595 | | 2 2 | 1 2 | 239 | | 0.640817 | | 3 3 | 1 2 | 285 | | 0.640817 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057368 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087635 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045976 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= 0.563116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517769 14.089218 2 0.547988 14.911518 3 0.563121 15.323291 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.748333699971624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2119 % Double Excitation Contribution : 3.7881 % ||T1||/||T2|| : 5.0397 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 | | 0.689969 | | 3 3 | 1 2 | 285 | | -0.689969 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060311 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196175 Printed all double excitations greater than 0.038926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5417 % Double Excitation Contribution : 6.4583 % ||T1||/||T2|| : 3.8058 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 | | 0.925607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060113 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068984 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052318 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068984 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7169 % Double Excitation Contribution : 5.2831 % ||T1||/||T2|| : 4.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.285600 | | 2 2 | 1 2 | 239 | | 0.640813 | | 3 3 | 1 2 | 285 | | 0.640813 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057356 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087611 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045970 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= 0.547988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517791 14.089815 2 0.548012 14.912162 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.763442433912530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2159 % Double Excitation Contribution : 3.7841 % ||T1||/||T2|| : 5.0425 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 | | 0.689984 | | 3 3 | 1 2 | 285 | | -0.689984 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060259 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5517 % Double Excitation Contribution : 6.4483 % ||T1||/||T2|| : 3.8089 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 | | 0.925665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060055 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068881 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052265 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068881 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.193444 Printed all double excitations greater than 0.050787 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517829 14.090846 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.793625245651128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2228 % Double Excitation Contribution : 3.7772 % ||T1||/||T2|| : 5.0472 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 | | 0.690009 | | 3 3 | 1 2 | 285 | | -0.690009 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060173 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038870 -------------------------- 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= 0.509012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4877727649 13.2729721126 2 0.5073068581 13.8045218270 3 0.5075996588 13.8124893397 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.823681542750592 @@ 1 2 -459.804147449581194 @@ 1 3 -459.803854648869446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1470 % Double Excitation Contribution (+/-): 0.3423 % / 0.5107 % ||T1||/||T2|| : 10.7810 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 | | 0.668319 | | 3 3 | 1 2 | 285 | | 0.668319 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.2109 % / 0.9340 % ||T1||/||T2|| : 9.2920 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 | | 0.696626 | | 3 3 | 1 2 | 285 | | -0.696626 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1352 % Double Excitation Contribution (+/-): 0.2192 % / 0.6456 % ||T1||/||T2|| : 10.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.652825 | | 3 3 | 2 2 | 286 | | 0.652825 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.006540 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006052 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004630 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006423 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004336 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010408 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004919 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005012 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004594 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004087 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005391 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004011 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006371 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005616 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.006142 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004052 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005492 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004724 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006931 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004650 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.004254 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004407 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004140 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.006540 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006052 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004630 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006423 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004336 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010408 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004919 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005012 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004594 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004087 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005391 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004011 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006371 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005616 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.006142 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004052 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005492 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004724 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006931 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004650 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.004254 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004407 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004140 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014382 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006220 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008589 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007318 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009495 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004639 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007318 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009495 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004890 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008102 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004529 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005231 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008102 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004529 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004639 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005231 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014382 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006220 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.004021 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.005009 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004962 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003757 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005244 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006082 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004552 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014827 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007309 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.003742 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003966 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004108 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009569 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004164 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004431 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009051 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004919 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014827 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007309 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.003742 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009569 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004431 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009051 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.004493 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003922 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004493 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.011319 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003747 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011319 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003747 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003922 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.004021 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.005009 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004962 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003757 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004919 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014827 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007309 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.003742 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009569 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004431 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009051 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005244 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006082 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004552 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014827 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007309 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.003742 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003966 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004108 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009569 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004164 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004431 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009051 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003922 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004493 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.004493 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.003720 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= 0.507600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487772 13.272964 2 0.507306 13.804512 3 0.507600 13.812495 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.803854439198005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1470 % Double Excitation Contribution (+/-): 0.3423 % / 0.5107 % ||T1||/||T2|| : 10.7810 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 | | 0.668320 | | 3 3 | 1 2 | 285 | | 0.668320 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.2109 % / 0.9340 % ||T1||/||T2|| : 9.2920 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 | | 0.696626 | | 3 3 | 1 2 | 285 | | -0.696626 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1352 % Double Excitation Contribution (+/-): 0.2192 % / 0.6456 % ||T1||/||T2|| : 10.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.652825 | | 3 3 | 2 2 | 286 | | 0.652825 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.006541 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006052 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004630 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006423 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004336 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010408 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004919 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005012 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004594 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004087 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005391 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004011 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006371 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005616 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.006142 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004052 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005492 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004724 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006931 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004650 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.004254 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004407 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004140 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.006541 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006052 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004630 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006423 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004336 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010408 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004919 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005012 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004594 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004087 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005391 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004011 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006371 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005616 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.006142 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004052 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005492 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004724 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006931 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004650 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.004254 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004407 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004140 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014382 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006220 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008589 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007318 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009495 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004639 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007318 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009495 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004890 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008102 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004529 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005231 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008102 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004529 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004639 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005231 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014382 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006220 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.004021 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.005009 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004962 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003757 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005244 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006082 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004552 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014827 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007309 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.003742 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003966 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004108 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009569 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004164 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004431 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009051 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004919 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014827 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007309 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.003742 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009569 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004431 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009051 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.004493 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003922 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004493 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.011319 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003747 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011319 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003747 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003922 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.004021 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.005009 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004962 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003757 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004919 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014827 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007309 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.003742 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009569 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004431 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009051 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005244 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006082 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004552 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014827 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007309 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.003742 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003966 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004108 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009569 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004164 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004431 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009051 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003922 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004493 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.004493 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.003720 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= 0.507306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487772 13.272962 2 0.507306 13.804509 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.804147904696549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1470 % Double Excitation Contribution (+/-): 0.3423 % / 0.5107 % ||T1||/||T2|| : 10.7810 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 | | 0.668320 | | 3 3 | 1 2 | 285 | | 0.668320 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.2109 % / 0.9340 % ||T1||/||T2|| : 9.2920 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 | | 0.696626 | | 3 3 | 1 2 | 285 | | -0.696626 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.487772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487768 13.272853 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.823685931450939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1470 % Double Excitation Contribution (+/-): 0.3423 % / 0.5107 % ||T1||/||T2|| : 10.7810 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 | | 0.668320 | | 3 3 | 1 2 | 285 | | 0.668320 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018472 ******************************************************************************* -------------------------- 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= 0.492215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3708276840 10.0907345838 2 0.4403290390 11.9819626586 3 0.4896442592 13.3238980624 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.940626623684068 @@ 2 2 -459.871125268655476 @@ 2 3 -459.821810048472059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4316 % Double Excitation Contribution : 4.5684 % ||T1||/||T2|| : 4.5705 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 | | 0.956851 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090402 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8857 % Double Excitation Contribution : 4.1143 % ||T1||/||T2|| : 4.8276 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 | | 0.699318 | | 1 2 | 3 2 | 161 | | 0.617896 | | 1 2 | 4 2 | 162 | | 0.218094 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3082 % Double Excitation Contribution : 4.6918 % ||T1||/||T2|| : 4.5071 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 | | -0.657707 | | 1 2 | 3 2 | 161 | | 0.695827 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052085 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.064885 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048689 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043321 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= 0.489644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370829 10.090759 2 0.440331 11.982025 3 0.489646 13.323941 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.821808488119757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4316 % Double Excitation Contribution : 4.5684 % ||T1||/||T2|| : 4.5705 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 | | 0.956851 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090402 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8857 % Double Excitation Contribution : 4.1143 % ||T1||/||T2|| : 4.8276 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 | | 0.699322 | | 1 2 | 3 2 | 161 | | 0.617892 | | 1 2 | 4 2 | 162 | | 0.218093 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3082 % Double Excitation Contribution : 4.6918 % ||T1||/||T2|| : 4.5071 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 | | -0.657700 | | 1 2 | 3 2 | 161 | | 0.695834 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052085 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.064886 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048689 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043321 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= 0.440331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370883 10.092242 2 0.440391 11.983659 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.871062944525931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4504 % Double Excitation Contribution : 4.5496 % ||T1||/||T2|| : 4.5804 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 | | 0.956952 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090104 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8953 % Double Excitation Contribution : 4.1047 % ||T1||/||T2|| : 4.8335 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 | | 0.699385 | | 1 2 | 3 2 | 161 | | 0.617910 | | 1 2 | 4 2 | 162 | | 0.218053 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040520 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370956 10.094235 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.940497987331469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4742 % Double Excitation Contribution : 4.5258 % ||T1||/||T2|| : 4.5930 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 | | 0.957077 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.089729 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.067933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042548 ******************************************************************************* -------------------------- 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= 0.483133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3611525108 9.8274597290 2 0.4051390325 11.0243938723 3 0.4810832024 13.0909398572 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.950301796870804 @@ 2 2 -459.906315275122211 @@ 2 3 -459.830371105250606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.3047 % / 1.0258 % ||T1||/||T2|| : 8.6115 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 | | 0.956970 | | 1 2 | 4 2 | 162 | | 0.217301 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038412 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026365 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.1753 % / 0.7602 % ||T1||/||T2|| : 10.2905 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 | | 0.590827 | | 1 2 | 3 2 | 161 | | 0.716695 | | 1 2 | 4 2 | 162 | | 0.268056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 | | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005604 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003987 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005874 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005537 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004166 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008378 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004932 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009825 | | 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003908 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007644 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008904 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005195 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006162 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004356 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005718 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006672 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004569 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004153 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010899 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014624 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004096 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004141 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005181 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006958 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004487 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004948 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007656 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006248 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005295 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007737 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003945 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006042 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016458 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009518 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005988 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005497 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005437 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004276 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003955 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005019 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004146 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004476 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005614 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005693 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006516 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006565 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007121 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004204 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006149 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006968 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004245 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006045 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004290 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005992 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007874 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006032 | | 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004030 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005291 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008077 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004420 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006460 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008144 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005371 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005439 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003950 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006929 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013832 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005316 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003928 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007336 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005497 | | 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004117 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004854 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010592 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005644 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013072 | | 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004660 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006684 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007198 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009804 | | 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004727 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003883 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006071 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005153 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005017 | | 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004123 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004519 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018867 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007420 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007667 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004487 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004468 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003910 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005906 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003949 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006037 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004306 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005413 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004854 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010592 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005644 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013072 | | 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004660 | | 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004123 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007198 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009804 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006149 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006968 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004146 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005155 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004476 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006670 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004412 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004569 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005371 | | 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004727 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006684 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003950 | | 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004030 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005295 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005750 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004845 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004487 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005497 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005586 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006039 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004288 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006496 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004386 | | 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004049 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006176 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004487 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.003869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution (+/-): 0.2805 % / 1.0439 % ||T1||/||T2|| : 8.6316 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 | | 0.762349 | | 1 2 | 3 2 | 161 | | -0.604411 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025178 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029090 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 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= 0.481083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361151 9.827411 2 0.405139 11.024401 3 0.481082 13.090907 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.830372296505857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.3047 % / 1.0258 % ||T1||/||T2|| : 8.6115 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 | | 0.956971 | | 1 2 | 4 2 | 162 | | 0.217299 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038412 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026365 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.1753 % / 0.7602 % ||T1||/||T2|| : 10.2905 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 | | 0.590830 | | 1 2 | 3 2 | 161 | | 0.716693 | | 1 2 | 4 2 | 162 | | 0.268057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 | | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005604 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003987 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005874 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005537 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004166 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008378 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004932 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009825 | | 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003908 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007644 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008904 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005195 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006162 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004356 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005718 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006672 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004569 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004153 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010900 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014624 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004096 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004141 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005181 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006958 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004487 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004948 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007656 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006248 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005295 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007737 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003945 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006042 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016458 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009517 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005988 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005497 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005437 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004276 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003955 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005019 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004146 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004476 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005614 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005693 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006516 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006565 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007121 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004204 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006149 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006968 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004245 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006045 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004290 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005992 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007874 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006032 | | 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004030 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005291 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008077 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004420 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006460 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008144 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005371 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005439 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003950 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006929 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013832 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005316 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003928 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007336 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005497 | | 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004117 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004854 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010592 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005644 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013072 | | 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004660 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006684 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007198 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009804 | | 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004727 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003883 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006071 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005153 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005017 | | 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004123 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004519 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018867 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007420 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007667 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004487 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004468 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003910 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005906 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003949 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006037 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004306 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005413 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004854 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010592 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005644 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013072 | | 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004660 | | 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004123 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007198 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009804 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006149 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006968 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004146 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005155 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004476 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006670 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004412 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004569 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005371 | | 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004727 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006684 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003950 | | 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004030 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005295 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005750 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004845 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004487 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005497 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005586 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006039 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004288 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006496 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004386 | | 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004049 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006176 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004487 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.003869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution (+/-): 0.2805 % / 1.0439 % ||T1||/||T2|| : 8.6316 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 | | 0.762345 | | 1 2 | 3 2 | 161 | | -0.604416 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025178 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029089 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 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= 0.405139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361220 9.829293 2 0.405211 11.026340 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.906243770798483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6780 % Double Excitation Contribution (+/-): 0.3024 % / 1.0196 % ||T1||/||T2|| : 8.6397 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 | | 0.957021 | | 1 2 | 4 2 | 162 | | 0.217270 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038217 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026164 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0675 % Double Excitation Contribution (+/-): 0.1746 % / 0.7579 % ||T1||/||T2|| : 10.3071 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 | | 0.590869 | | 1 2 | 3 2 | 161 | | 0.716699 | | 1 2 | 4 2 | 162 | | 0.268045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003987 | | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004691 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005596 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003979 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005864 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005533 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004160 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008366 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004924 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009811 | | 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003905 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007632 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008890 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005193 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006160 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004335 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005705 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006663 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004562 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004150 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010843 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014560 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004086 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004133 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005171 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006948 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004485 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004923 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007620 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006228 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005287 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007725 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003944 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006040 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016416 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009504 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005984 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005495 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005434 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004263 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003952 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005011 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004135 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004466 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005605 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005682 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006506 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006551 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007108 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004198 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006147 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006965 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004229 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006011 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004270 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005967 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007840 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006014 | | 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004022 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005280 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008063 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004417 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006447 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008135 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005363 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005436 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003947 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006899 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013784 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005303 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003922 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007326 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005495 | | 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004113 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004848 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010578 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005636 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013055 | | 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004656 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006679 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007184 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009789 | | 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004722 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003867 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006057 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005142 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005005 | | 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004122 | | 1 2 2 2 | 39 16 1 1 | 154 231 | (-) 51444 | -0.003864 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004515 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018806 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007408 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007660 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004485 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004465 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003905 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005894 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003940 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006025 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004299 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005406 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004848 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010578 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005636 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013055 | | 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004656 | | 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004122 | | 2 3 1 3 | 4 11 1 2 | 4 295 | (-) 65566 | 0.003864 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007184 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009789 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006147 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006965 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004135 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005145 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004466 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006659 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004407 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004562 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005363 | | 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004722 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006679 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003947 | | 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004022 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005287 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005740 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004838 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004485 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005495 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005583 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006030 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004279 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006486 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004382 | | 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004042 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006166 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004485 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.003863 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361260 9.830371 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.950194793677042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6824 % Double Excitation Contribution (+/-): 0.3012 % / 1.0165 % ||T1||/||T2|| : 8.6542 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 | | 0.957048 | | 1 2 | 4 2 | 162 | | 0.217254 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038122 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026072 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022957 ******************************************************************************* -------------------------- 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= 0.492215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3708276840 10.0907345838 2 0.4403290390 11.9819626586 3 0.4896442592 13.3238980625 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.940626623683954 @@ 3 2 -459.871125268655362 @@ 3 3 -459.821810048471491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4316 % Double Excitation Contribution : 4.5684 % ||T1||/||T2|| : 4.5705 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 | | 0.956851 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090402 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8857 % Double Excitation Contribution : 4.1143 % ||T1||/||T2|| : 4.8276 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 | | 0.699318 | | 1 3 | 3 2 | 183 | | 0.617896 | | 1 3 | 4 2 | 184 | | 0.218094 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3082 % Double Excitation Contribution : 4.6918 % ||T1||/||T2|| : 4.5071 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 | | -0.657707 | | 1 3 | 3 2 | 183 | | 0.695827 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052085 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062749 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048689 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.064885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043321 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= 0.489644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370829 10.090759 2 0.440331 11.982025 3 0.489646 13.323941 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.821808488119530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4316 % Double Excitation Contribution : 4.5684 % ||T1||/||T2|| : 4.5705 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 | | 0.956851 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090402 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8857 % Double Excitation Contribution : 4.1143 % ||T1||/||T2|| : 4.8276 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 | | 0.699322 | | 1 3 | 3 2 | 183 | | 0.617892 | | 1 3 | 4 2 | 184 | | 0.218093 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3082 % Double Excitation Contribution : 4.6918 % ||T1||/||T2|| : 4.5071 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 | | -0.657700 | | 1 3 | 3 2 | 183 | | 0.695834 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052085 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062748 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048689 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.064886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043321 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= 0.440331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370883 10.092242 2 0.440391 11.983659 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.871062944525875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4504 % Double Excitation Contribution : 4.5496 % ||T1||/||T2|| : 4.5804 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 | | 0.956952 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090104 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8953 % Double Excitation Contribution : 4.1047 % ||T1||/||T2|| : 4.8335 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 | | 0.699385 | | 1 3 | 3 2 | 183 | | 0.617910 | | 1 3 | 4 2 | 184 | | 0.218053 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040520 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370956 10.094235 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.940497987331355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4742 % Double Excitation Contribution : 4.5258 % ||T1||/||T2|| : 4.5930 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 | | 0.957077 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.089729 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.067933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042548 ******************************************************************************* -------------------------- 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= 0.483133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3611525108 9.8274597290 2 0.4051390325 11.0243938723 3 0.4810832024 13.0909398572 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.950301796870633 @@ 3 2 -459.906315275122211 @@ 3 3 -459.830371105250777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.3047 % / 1.0258 % ||T1||/||T2|| : 8.6115 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 | | 0.956970 | | 1 3 | 4 2 | 184 | | 0.217301 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038412 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034348 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.1753 % / 0.7602 % ||T1||/||T2|| : 10.2905 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 | | 0.590827 | | 1 3 | 3 2 | 183 | | 0.716695 | | 1 3 | 4 2 | 184 | | 0.268056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 | | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005604 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003987 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005874 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005537 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004854 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010592 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005644 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013072 | | 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004660 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007198 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009804 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006149 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006968 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004166 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008378 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004932 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009825 | | 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003908 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007644 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008904 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005195 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006162 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005155 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006670 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004412 | | 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004123 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004245 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004420 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014624 | | 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004141 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006958 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004487 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018867 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007420 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007667 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004487 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004468 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006460 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008144 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005371 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005439 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003950 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004948 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007656 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006248 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005295 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007737 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003945 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006042 | | 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004117 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007198 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009804 | | 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004727 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003910 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005614 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005906 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003949 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006037 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004306 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005413 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007121 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004356 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005019 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004204 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006045 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005992 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005718 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006672 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004569 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004153 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007874 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006032 | | 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004030 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005291 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008077 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013832 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003928 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007336 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005497 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016458 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009518 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005988 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005497 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005437 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004276 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003955 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004854 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010592 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005644 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013072 | | 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004660 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006684 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005153 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005693 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005017 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006516 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006149 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006968 | | 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004123 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004519 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004569 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005371 | | 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004727 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006684 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003950 | | 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004030 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005295 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005497 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010899 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006929 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004146 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003883 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006039 | | 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004049 | | 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004096 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005316 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004288 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004476 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006496 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004386 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004845 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004146 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004476 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004487 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004290 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005750 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006071 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006565 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006176 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005181 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004487 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005497 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.003869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution (+/-): 0.2805 % / 1.0439 % ||T1||/||T2|| : 8.6316 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 | | 0.762349 | | 1 3 | 3 2 | 183 | | -0.604411 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029090 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034096 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 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= 0.481083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361151 9.827411 2 0.405139 11.024401 3 0.481082 13.090907 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.830372296505800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.3047 % / 1.0258 % ||T1||/||T2|| : 8.6115 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 | | 0.956971 | | 1 3 | 4 2 | 184 | | 0.217299 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038412 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034348 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.1753 % / 0.7602 % ||T1||/||T2|| : 10.2905 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 | | 0.590830 | | 1 3 | 3 2 | 183 | | 0.716693 | | 1 3 | 4 2 | 184 | | 0.268057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 | | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005604 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003987 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005874 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005537 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004854 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010592 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005644 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013072 | | 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004660 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007198 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009804 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006149 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006968 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004166 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008378 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004932 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009825 | | 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003908 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007644 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008904 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005195 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006162 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005155 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006670 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004412 | | 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004123 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004245 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004420 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014624 | | 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004141 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006958 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004487 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018867 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007420 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007667 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004487 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004468 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006460 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008144 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005371 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005439 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003950 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004948 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007656 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006248 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005295 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007737 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003945 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006042 | | 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004117 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007198 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009804 | | 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004727 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003910 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005614 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005906 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003949 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006037 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004306 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005413 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007121 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004356 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005019 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004204 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006045 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005992 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005718 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006672 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004569 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004153 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007874 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006032 | | 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004030 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005291 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008077 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013832 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003928 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007336 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005497 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016458 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009517 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005988 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005497 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005437 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004276 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003955 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004854 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010592 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005644 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013072 | | 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004660 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006684 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005153 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005693 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005017 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006516 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006149 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006968 | | 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004123 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004519 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004569 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005371 | | 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004727 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006684 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003950 | | 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004030 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005295 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005497 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010900 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006929 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004146 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003883 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006039 | | 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004049 | | 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004096 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005316 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004288 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004476 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006496 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004386 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004845 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004146 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004476 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004487 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004290 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005750 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006071 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006565 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006176 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005181 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004487 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005497 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.003869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution (+/-): 0.2805 % / 1.0439 % ||T1||/||T2|| : 8.6316 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 | | 0.762345 | | 1 3 | 3 2 | 183 | | -0.604416 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029089 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034096 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 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= 0.405139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361220 9.829293 2 0.405211 11.026340 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.906243770798255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6780 % Double Excitation Contribution (+/-): 0.3024 % / 1.0196 % ||T1||/||T2|| : 8.6397 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 | | 0.957021 | | 1 3 | 4 2 | 184 | | 0.217270 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038217 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034124 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0675 % Double Excitation Contribution (+/-): 0.1746 % / 0.7579 % ||T1||/||T2|| : 10.3071 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 | | 0.590869 | | 1 3 | 3 2 | 183 | | 0.716699 | | 1 3 | 4 2 | 184 | | 0.268045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003987 | | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004691 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005596 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003979 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005864 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005533 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004848 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010578 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005636 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013055 | | 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004656 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007184 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009789 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006147 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006965 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004160 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008366 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004924 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009811 | | 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003905 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007632 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008890 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005193 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006160 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005145 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006659 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004407 | | 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004122 | | 1 1 3 1 | 2 4 1 5 | 139 176 | (-) 39164 | 0.003864 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004229 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004417 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014560 | | 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004133 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006948 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004485 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018806 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007408 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007660 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004485 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004465 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006447 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008135 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005363 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005436 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003947 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004923 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007620 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006228 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005287 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007725 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003944 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006040 | | 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004113 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007184 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009789 | | 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004722 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003905 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005605 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005894 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003940 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006025 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004299 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005406 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007108 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004335 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005011 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004198 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006011 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005967 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005705 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006663 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004562 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004150 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007840 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006014 | | 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004022 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005280 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008063 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013784 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003922 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007326 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005495 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016416 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009504 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005984 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005495 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005434 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004263 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003952 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004848 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010578 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005636 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013055 | | 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004656 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006679 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005142 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005682 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005005 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006506 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006147 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006965 | | 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004122 | | 1 2 3 2 | 38 23 2 2 | 218 261 | (-) 58198 | 0.003864 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004515 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004562 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005363 | | 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004722 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006679 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003947 | | 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004022 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005287 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005495 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010843 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006899 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004135 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003867 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006030 | | 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004042 | | 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004086 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005303 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004279 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004466 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006486 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004382 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004838 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004135 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004466 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004485 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004270 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005740 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006057 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006551 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006166 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005171 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004485 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005495 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.003863 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361260 9.830371 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.950194793676872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6824 % Double Excitation Contribution (+/-): 0.3012 % / 1.0165 % ||T1||/||T2|| : 8.6542 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 | | 0.957048 | | 1 3 | 4 2 | 184 | | 0.217254 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038122 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034020 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022957 ******************************************************************************* -------------------------- 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= 0.565338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5177696123 14.0892278530 2 0.5215129344 14.1910888280 3 0.5643614290 15.3570556771 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.793684695325226 @@ 4 2 -459.789941373254862 @@ 4 3 -459.747092878666990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4217 % Double Excitation Contribution : 4.5783 % ||T1||/||T2|| : 4.5653 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 | | 0.687130 | | 3 2 | 1 2 | 79 | | 0.687130 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063746 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056369 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056369 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5950 % Double Excitation Contribution : 4.4050 % ||T1||/||T2|| : 4.6585 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 | | 0.687077 | | 3 2 | 1 2 | 79 | | -0.687077 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053702 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053702 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053702 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9565 % Double Excitation Contribution : 4.0435 % ||T1||/||T2|| : 4.8715 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 | | 0.687207 | | 3 2 | 2 2 | 80 | | -0.687203 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009439 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010804 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009439 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010804 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.009378 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011838 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016877 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032066 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016005 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032066 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016005 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012660 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012725 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.008430 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.023286 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.009078 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009197 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019611 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023286 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.009197 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019611 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032066 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023286 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016005 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.009197 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019611 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.009378 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012660 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011838 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012726 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016877 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.008431 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032066 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.023286 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.009078 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016005 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009197 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019611 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012623 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015895 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008315 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008315 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012623 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012623 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012623 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015895 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008315 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015895 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015895 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008315 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011955 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012459 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.017481 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012181 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011955 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008972 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011481 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013910 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020292 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011686 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009117 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018792 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013901 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020365 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012004 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017481 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009493 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034136 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016685 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014295 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018792 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012459 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008347 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009316 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008738 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020365 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012004 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017481 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011955 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009536 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.008480 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017982 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020365 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010006 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012004 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017662 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010374 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018792 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010982 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008283 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018792 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009493 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012459 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.017481 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012181 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011955 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008972 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016685 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014295 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018793 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012459 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011481 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013910 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010982 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008283 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018792 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018792 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013901 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017662 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008347 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009316 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009536 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.008480 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017983 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020365 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010006 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012004 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010374 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018793 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034136 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020292 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011686 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009117 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.008043 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= 0.564361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517770 14.089249 2 0.521514 14.191105 3 0.564362 15.357078 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 -459.747092063620244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4217 % Double Excitation Contribution : 4.5783 % ||T1||/||T2|| : 4.5653 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 | | 0.687130 | | 3 2 | 1 2 | 79 | | 0.687130 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063746 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056369 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056369 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5950 % Double Excitation Contribution : 4.4050 % ||T1||/||T2|| : 4.6585 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 | | 0.687077 | | 3 2 | 1 2 | 79 | | -0.687077 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053702 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053702 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053702 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9565 % Double Excitation Contribution : 4.0435 % ||T1||/||T2|| : 4.8715 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 | | 0.687207 | | 3 2 | 2 2 | 80 | | -0.687203 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009439 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010804 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009439 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010804 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.009378 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011838 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016877 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032066 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016005 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032066 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016005 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012660 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012725 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.008430 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.023286 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.009078 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009197 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019611 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023286 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.009197 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019611 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032066 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023286 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016005 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.009197 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019611 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.009378 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012660 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011838 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012726 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016877 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.008431 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032066 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.023286 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.009078 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016005 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009197 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019611 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012623 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015895 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008315 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008315 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012623 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012623 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012623 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015895 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008315 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015895 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015895 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008315 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011955 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012459 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.017481 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012181 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011955 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008972 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011481 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013910 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020292 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011686 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009117 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018792 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013901 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020365 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012004 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017481 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009493 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034136 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016685 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014295 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018792 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012459 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008347 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009316 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008738 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020365 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012004 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017481 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011955 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009536 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.008480 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017982 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020365 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010006 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012004 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017662 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010374 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018792 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010982 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008283 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018792 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009493 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012459 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.017481 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012181 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011955 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008972 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016685 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014295 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018793 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012459 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011481 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013910 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010982 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008283 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018792 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018792 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013901 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017662 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008347 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009316 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009536 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.008480 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017983 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020365 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010006 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012004 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010374 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018793 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034136 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020292 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011686 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009117 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.008043 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= 0.521514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517823 14.090672 2 0.521558 14.192316 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.789896263165815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4347 % Double Excitation Contribution : 4.5653 % ||T1||/||T2|| : 4.5721 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 | | 0.687177 | | 3 2 | 1 2 | 79 | | 0.687177 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063637 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056228 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056228 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6076 % Double Excitation Contribution : 4.3924 % ||T1||/||T2|| : 4.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687123 | | 3 2 | 1 2 | 79 | | -0.687123 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053568 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053568 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053568 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041916 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517826 14.090751 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.793628719891558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4347 % Double Excitation Contribution : 4.5653 % ||T1||/||T2|| : 4.5721 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 | | 0.687177 | | 3 2 | 1 2 | 79 | | 0.687177 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063637 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056228 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056228 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042733 ******************************************************************************* -------------------------- 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= 0.540234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5072780535 13.8037380137 2 0.5224690145 14.2171050912 3 0.5400207069 14.6947109357 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.804176254189372 @@ 4 2 -459.788985293146936 @@ 4 3 -459.771433600782473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8527 % Double Excitation Contribution (+/-): 0.2114 % / 0.9360 % ||T1||/||T2|| : 9.2822 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 | | 0.696618 | | 3 2 | 1 2 | 79 | | 0.696618 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025750 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6398 % Double Excitation Contribution (+/-): 0.2299 % / 1.1303 % ||T1||/||T2|| : 8.5157 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 | | 0.698546 | | 3 2 | 1 2 | 79 | | -0.698546 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031011 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1082 % Double Excitation Contribution (+/-): 0.1508 % / 0.7411 % ||T1||/||T2|| : 10.5417 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 | | 0.693847 | | 3 2 | 2 2 | 80 | | 0.693847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003825 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003825 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005167 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005167 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004482 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005225 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004217 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007882 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005291 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004594 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016131 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008119 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005845 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004672 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004492 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.010972 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004572 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009355 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004594 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016131 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004492 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.010972 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008119 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004572 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009355 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004482 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005225 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004217 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007882 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005845 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004672 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005291 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005825 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003928 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005399 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003928 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003792 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006846 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005176 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003792 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004764 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006846 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008201 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004354 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005399 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006973 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008201 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005572 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.004172 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004354 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005825 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006087 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007133 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004135 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.009061 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006086 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003938 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006154 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004518 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004047 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005771 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004010 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007054 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007567 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005999 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004716 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005038 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017031 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005818 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006768 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006192 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004220 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003941 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004351 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004915 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004561 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005983 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003802 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004808 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004242 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009123 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006222 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010614 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.005085 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006083 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008887 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004933 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003877 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005226 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009603 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005416 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003862 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003802 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006087 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007133 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004135 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.009061 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006086 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003938 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006154 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004518 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005818 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006768 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006192 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004220 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004047 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005771 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004010 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007054 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005416 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003862 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005038 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005983 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008887 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003941 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004351 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004915 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004808 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004242 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009123 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006222 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010614 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.005085 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006083 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003877 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005226 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009603 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017031 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004933 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007567 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005999 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004716 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.003777 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= 0.540021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507278 13.803736 2 0.522469 14.217103 3 0.540021 14.694712 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 -459.771433558516435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8527 % Double Excitation Contribution (+/-): 0.2114 % / 0.9360 % ||T1||/||T2|| : 9.2822 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 | | 0.696618 | | 3 2 | 1 2 | 79 | | 0.696618 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025750 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6398 % Double Excitation Contribution (+/-): 0.2299 % / 1.1303 % ||T1||/||T2|| : 8.5157 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 | | 0.698546 | | 3 2 | 1 2 | 79 | | -0.698546 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031011 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1082 % Double Excitation Contribution (+/-): 0.1508 % / 0.7411 % ||T1||/||T2|| : 10.5417 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 | | 0.693847 | | 3 2 | 2 2 | 80 | | 0.693847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003825 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003825 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005167 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005167 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004482 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005225 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004217 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007882 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005291 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004594 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016131 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008119 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005845 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004672 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004492 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.010972 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004572 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009355 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004594 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016131 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004492 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.010972 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008119 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004572 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009355 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004482 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005225 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004217 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007882 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005845 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004672 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005291 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005825 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003928 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005399 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003928 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003792 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006846 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005176 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003792 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004764 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006846 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008201 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004354 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005399 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006973 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008201 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005572 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.004172 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004354 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005825 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006087 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007133 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004135 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.009061 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006086 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003938 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006154 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004518 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004047 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005771 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004010 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007054 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007567 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005999 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004716 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005038 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017031 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005818 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006768 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006192 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004220 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003941 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004351 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004915 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004561 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005983 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003802 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004808 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004242 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009123 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006222 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010614 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.005085 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006083 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008887 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004933 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003877 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005226 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009603 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005416 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003862 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003802 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006087 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007133 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004135 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.009061 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006086 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003938 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006154 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004518 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005818 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006768 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006192 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004220 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004047 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005771 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004010 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007054 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005416 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003862 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005038 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005983 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008887 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003941 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004351 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004915 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004808 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004242 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009123 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006222 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010614 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.005085 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006083 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003877 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005226 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009603 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017031 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004933 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007567 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005999 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004716 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.003777 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= 0.522469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507294 13.804172 2 0.522488 14.217616 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.788966499645710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8539 % Double Excitation Contribution (+/-): 0.2111 % / 0.9350 % ||T1||/||T2|| : 9.2873 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 | | 0.696623 | | 3 2 | 1 2 | 79 | | 0.696623 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025724 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6413 % Double Excitation Contribution (+/-): 0.2296 % / 1.1291 % ||T1||/||T2|| : 8.5207 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 | | 0.698552 | | 3 2 | 1 2 | 79 | | -0.698552 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030988 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023312 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507290 13.804060 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.804164431305139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8539 % Double Excitation Contribution (+/-): 0.2111 % / 0.9350 % ||T1||/||T2|| : 9.2873 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 | | 0.696623 | | 3 2 | 1 2 | 79 | | 0.696623 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025724 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021411 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9280491002 Total MP2 energy: -460.2862229317 Total CC2 energy: -460.2873438491 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5230011 | 14.23158 | 114785.463 | 97.64 | | ^1A1 | 2 | 0.5553461 | 15.11174 | 121884.375 | 96.31 | | ^1A1 | 3 | 0.5689531 | 15.48200 | 124870.763 | 96.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4899194 | 13.33138 | 107524.875 | 99.41 | | ^3A1 | 2 | 0.5110453 | 13.90625 | 112161.474 | 99.23 | | ^3A1 | 3 | 0.5113647 | 13.91494 | 112231.580 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3739798 | 10.17651 | 82079.067 | 96.88 | | ^1B1 | 2 | 0.4457304 | 12.12894 | 97826.524 | 97.43 | | ^1B1 | 3 | 0.4948317 | 13.46505 | 108602.998 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3639491 | 9.90356 | 79877.602 | 99.06 | | ^3B1 | 2 | 0.4088516 | 11.12542 | 89732.543 | 99.39 | | ^3B1 | 3 | 0.4851956 | 13.20284 | 106488.126 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3739798 | 10.17651 | 82079.067 | 96.88 | | ^1B2 | 2 | 0.4457304 | 12.12894 | 97826.524 | 97.43 | | ^1B2 | 3 | 0.4948317 | 13.46505 | 108602.998 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3639491 | 9.90356 | 79877.602 | 99.06 | | ^3B2 | 2 | 0.4088516 | 11.12542 | 89732.543 | 99.39 | | ^3B2 | 3 | 0.4851956 | 13.20284 | 106488.126 | 99.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5230011 | 14.23158 | 114785.473 | 97.13 | | ^1A2 | 2 | 0.5266849 | 14.33183 | 115593.979 | 97.28 | | ^1A2 | 3 | 0.5713809 | 15.54807 | 125403.622 | 97.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5110453 | 13.90625 | 112161.478 | 99.23 | | ^3A2 | 2 | 0.5278537 | 14.36363 | 115850.500 | 99.12 | | ^3A2 | 3 | 0.5443866 | 14.81351 | 119479.055 | 99.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7643427922 2 ^1A1 -459.7319977701 3 ^1A1 -459.7183907852 1 ^3A1 -459.7974244678 2 ^3A1 -459.7762985684 3 ^3A1 -459.7759791421 1 ^1B1 -459.9133640978 2 ^1B1 -459.8416134037 3 ^1B1 -459.7925121763 1 ^3B1 -459.9233947111 2 ^3B1 -459.8784922977 3 ^3B1 -459.8021482426 1 ^1B2 -459.9133640978 2 ^1B2 -459.8416134037 3 ^1B2 -459.7925121763 1 ^3B2 -459.9233947111 2 ^3B2 -459.8784922977 3 ^3B2 -459.8021482426 1 ^1A2 -459.7643427482 2 ^1A2 -459.7606589211 3 ^1A2 -459.7159629011 1 ^3A2 -459.7762985490 2 ^3A2 -459.7594901265 3 ^3A2 -459.7429572138 Total SCF energy: -459.9280491002 Total RSTAR energy: -460.2873438491 Total CCSD energy: -460.3008418486 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5200378 | 14.15095 | 114135.105 | 96.81 | | ^1A1 | 2 | 0.5513525 | 15.00306 | 121007.882 | 94.99 | | ^1A1 | 3 | 0.5669843 | 15.42843 | 124438.669 | 95.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4885848 | 13.29507 | 107231.978 | 99.28 | | ^3A1 | 2 | 0.5079566 | 13.82220 | 111483.590 | 99.25 | | ^3A1 | 3 | 0.5090123 | 13.85093 | 111715.285 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3734409 | 10.16184 | 81960.799 | 96.29 | | ^1B1 | 2 | 0.4420183 | 12.02793 | 97011.808 | 96.44 | | ^1B1 | 3 | 0.4922151 | 13.39386 | 108028.734 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3631664 | 9.88226 | 79705.801 | 98.93 | | ^3B1 | 2 | 0.4057876 | 11.04204 | 89060.075 | 99.19 | | ^3B1 | 3 | 0.4831331 | 13.14672 | 106035.451 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3734409 | 10.16184 | 81960.799 | 96.29 | | ^1B2 | 2 | 0.4420183 | 12.02793 | 97011.808 | 96.44 | | ^1B2 | 3 | 0.4922151 | 13.39386 | 108028.734 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3631664 | 9.88226 | 79705.801 | 98.93 | | ^3B2 | 2 | 0.4057876 | 11.04204 | 89060.075 | 99.19 | | ^3B2 | 3 | 0.4831331 | 13.14672 | 106035.451 | 98.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5200380 | 14.15095 | 114135.155 | 96.18 | | ^1A2 | 2 | 0.5237378 | 14.25163 | 114947.169 | 96.38 | | ^1A2 | 3 | 0.5653382 | 15.38363 | 124077.390 | 96.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5090128 | 13.85094 | 111715.406 | 99.06 | | ^3A2 | 2 | 0.5243356 | 14.26790 | 115078.361 | 98.88 | | ^3A2 | 3 | 0.5402340 | 14.70052 | 118567.661 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7808040405 2 ^1A1 -459.7494893670 3 ^1A1 -459.7338575510 1 ^3A1 -459.8122570039 2 ^3A1 -459.7928852313 3 ^3A1 -459.7918295516 1 ^1B1 -459.9274009677 2 ^1B1 -459.8588235216 3 ^1B1 -459.8086267153 1 ^3B1 -459.9376754959 2 ^3B1 -459.8950542857 3 ^3B1 -459.8177087817 1 ^1B2 -459.9274009677 2 ^1B2 -459.8588235216 3 ^1B2 -459.8086267153 1 ^3B2 -459.9376754959 2 ^3B2 -459.8950542857 3 ^3B2 -459.8177087817 1 ^1A2 -459.7808038156 2 ^1A2 -459.7771040074 3 ^1A2 -459.7355036555 1 ^3A2 -459.7918290015 2 ^3A2 -459.7765062489 3 ^3A2 -459.7606078277 Total SCF energy: -459.9280491002 Total RSTAR energy: -460.3008418486 Total CC3 energy: -460.3114543076 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5178291 | 14.09085 | 113650.341 | 96.22 | | ^1A1 | 2 | 0.5480119 | 14.91216 | 120274.703 | 93.55 | | ^1A1 | 3 | 0.5631206 | 15.32329 | 123590.687 | 94.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4877684 | 13.27285 | 107052.784 | 99.15 | | ^3A1 | 2 | 0.5073064 | 13.80451 | 111340.885 | 98.86 | | ^3A1 | 3 | 0.5075999 | 13.81250 | 111405.293 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3709563 | 10.09423 | 81415.501 | 95.47 | | ^1B1 | 2 | 0.4403914 | 11.98366 | 96654.731 | 95.90 | | ^1B1 | 3 | 0.4896458 | 13.32394 | 107464.835 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3612595 | 9.83037 | 79287.298 | 98.68 | | ^3B1 | 2 | 0.4052105 | 11.02634 | 88933.432 | 99.07 | | ^3B1 | 3 | 0.4810820 | 13.09091 | 105585.296 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3709563 | 10.09423 | 81415.501 | 95.47 | | ^1B2 | 2 | 0.4403914 | 11.98366 | 96654.731 | 95.90 | | ^1B2 | 3 | 0.4896458 | 13.32394 | 107464.835 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3612595 | 9.83037 | 79287.298 | 98.68 | | ^3B2 | 2 | 0.4052105 | 11.02634 | 88933.432 | 99.07 | | ^3B2 | 3 | 0.4810820 | 13.09091 | 105585.296 | 98.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5178256 | 14.09075 | 113649.579 | 95.43 | | ^1A2 | 2 | 0.5215580 | 14.19232 | 114468.758 | 95.61 | | ^1A2 | 3 | 0.5643622 | 15.35708 | 123863.194 | 95.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5072899 | 13.80406 | 111337.258 | 98.85 | | ^3A2 | 2 | 0.5224878 | 14.21762 | 114672.818 | 98.64 | | ^3A2 | 3 | 0.5400207 | 14.69471 | 118520.854 | 99.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7936252457 2 ^1A1 -459.7634424339 3 ^1A1 -459.7483337000 1 ^3A1 -459.8236859315 2 ^3A1 -459.8041479047 3 ^3A1 -459.8038544392 1 ^1B1 -459.9404979873 2 ^1B1 -459.8710629445 3 ^1B1 -459.8218084881 1 ^3B1 -459.9501947937 2 ^3B1 -459.9062437708 3 ^3B1 -459.8303722965 1 ^1B2 -459.9404979873 2 ^1B2 -459.8710629445 3 ^1B2 -459.8218084881 1 ^3B2 -459.9501947937 2 ^3B2 -459.9062437708 3 ^3B2 -459.8303722965 1 ^1A2 -459.7936287199 2 ^1A2 -459.7898962632 3 ^1A2 -459.7470920636 1 ^3A2 -459.8041644313 2 ^3A2 -459.7889664996 3 ^3A2 -459.7714335585 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 41689.943 46816.033 Date and time (Linux) : Thu Jan 23 08:10:21 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 34 minutes 54 seconds Total wall time used in DALTON: 13 hours 0 minutes 17 seconds Date and time (Linux) : Thu Jan 23 08:10:21 2020 Host name : nazare092.cluster