************************************************************************ *************** 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 19:14:35 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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 0.06162923 Isotope 1 1 : 0.00000000 0.00000000 -2.13837077 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1383707690 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.327679 0.000000 1.000000 0.000000 IC 1.327679 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 380648.49 MHz ( 12.697067 cm-1) @ Nuclear repulsion energy : 7.727272727273 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.09067384 -2.77221621 -9.24711792 Time used in DERHAM is 0.12 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 1.90 seconds Total CPU time used in HERMIT: 2.21 seconds Total wall time used in HERMIT: 0.57 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 -104.884403 -10.690540 -8.073244 -2.519022 -0.694003 -0.274069 -0.222224 -0.100529 -0.018114 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 19:14:36 2020 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -459.987993062 1.69D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003305 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.095365601 3.33D-01 -1.07D-01 5 2 2 0 Virial theorem: -V/T = 1.998596 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.102546454 9.21D-02 -7.18D-03 5 2 2 0 Virial theorem: -V/T = 1.999826 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.103326277 2.46D-02 -7.80D-04 5 2 2 0 Virial theorem: -V/T = 1.999503 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.103421584 4.83D-03 -9.53D-05 5 2 2 0 Virial theorem: -V/T = 1.999536 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.103425544 9.59D-04 -3.96D-06 5 2 2 0 Virial theorem: -V/T = 1.999539 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.103425696 2.65D-04 -1.52D-07 5 2 2 0 Virial theorem: -V/T = 1.999540 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 8 -460.103425708 7.08D-05 -1.19D-08 5 2 2 0 Virial theorem: -V/T = 1.999540 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 9 -460.103425708 8.11D-06 -6.32D-10 5 2 2 0 Virial theorem: -V/T = 1.999540 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 10 -460.103425708 7.73D-07 -6.37D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.103425708476 7.73D-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 -104.84185336 -10.57064334 -8.03833351 -1.14065281 -0.64867817 0.11324028 0.24611266 0.26742872 0.43007775 0.51451849 0.71827893 0.93912460 1.06391385 1.09857124 1.47245884 1.51273597 1.56236000 1.59859794 2.18052790 2.27387825 2.40205837 2.43482807 2.68924271 3.17040746 3.93600532 2 B1 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344 1.14001384 1.39253818 1.55444356 1.78026073 2.12352799 2.31420787 3.09981815 3.89338481 3.94754991 4.29384073 4.37492083 4.62842258 5.13792112 6.16701665 6.21606301 8.48343295 8.62082454 3 B2 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344 1.14001384 1.39253818 1.55444356 1.78026073 2.12352799 2.31420787 3.09981815 3.89338481 3.94754991 4.29384073 4.37492083 4.62842258 5.13792112 6.16701665 6.21606301 8.48343295 8.62082454 4 A2 0.51451849 1.47245884 1.51273597 2.40205837 3.93600532 4.00810886 4.14147221 4.34556260 7.05384556 8.24710198 8.70954609 E(LUMO) : 0.11324028 au (symmetry 1) - E(HOMO) : -0.47969655 au (symmetry 3) ------------------------------------------ gap : 0.59293684 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.371 0.371 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.103425708476 @ Nuclear repulsion: 7.727272727273 @ Electronic energy: -467.830698435749 @ Final gradient norm: 0.000000773415 Date and time (Linux) : Wed Jan 22 19:14:36 2020 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 0.0015 0.0038 -0.4944 0.7131 0.2781 -0.1216 2 H :s -0.0002 -0.0004 -0.0016 0.0276 -0.0332 0.1606 0.3582 3 H :s -0.0002 -0.0003 -0.0045 0.1737 -0.1532 0.0196 -1.6850 4 H :s 0.0000 -0.0007 -0.0011 0.1366 -0.1697 2.7935 0.5304 5 H :pz 0.0002 0.0001 0.0006 -0.0067 0.0043 0.0505 -0.0243 6 H :pz -0.0007 0.0001 -0.0020 -0.0103 0.0165 -0.1820 0.1999 7 H :pz -0.0001 0.0002 -0.0012 -0.0099 0.0024 0.4599 0.0273 10 H :dzz 0.0000 0.0001 0.0001 -0.0023 0.0023 0.0048 0.0106 11 H :dxx -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048 12 H :dyy -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048 13 H :dzz -0.0001 0.0001 -0.0004 -0.0035 0.0014 0.0921 0.1780 14 H :fxxz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058 15 H :fyyz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058 16 H :fzzz 0.0001 0.0001 0.0001 -0.0007 0.0003 0.0269 -0.0031 17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0006 -0.0040 18 Cl :s -0.0022 1.0044 -0.0018 0.0072 -0.0103 -0.0191 -0.0657 19 Cl :s -0.0058 0.0142 0.0073 -0.9024 -0.3439 -0.2899 -0.0025 20 Cl :s -0.0012 -0.0094 0.0007 -0.0249 0.0301 0.3214 1.3638 21 Cl :s 0.0037 0.0164 0.0010 0.0497 -0.0151 0.4211 -0.8978 22 Cl :s 0.0014 -0.0011 -0.0017 0.0552 -0.2024 -3.9481 -2.8563 23 Cl :pz 0.0031 0.0042 -0.9889 -0.0105 0.0157 -0.1560 0.3695 24 Cl :pz 0.0103 0.0244 0.0353 0.1229 -0.7661 -0.2860 1.3696 25 Cl :pz -0.0061 -0.0161 -0.0224 0.0080 -0.0143 0.7066 -2.3418 26 Cl :pz -0.0061 -0.0137 -0.0261 -0.0307 0.0420 -0.7116 5.3094 27 Cl :pz -0.0023 -0.0057 -0.0075 -0.0251 0.0738 1.4009 -2.1634 28 Cl :dxx 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686 29 Cl :dyy 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686 30 Cl :dzz 0.0006 -0.0008 0.0007 -0.0132 0.0314 0.0267 -0.0201 31 Cl :dxx -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553 32 Cl :dyy -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553 33 Cl :dzz -0.0000 -0.0042 -0.0035 0.0058 -0.0237 -0.0360 0.1847 34 Cl :dxx 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974 35 Cl :dyy 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974 36 Cl :dzz 0.0001 -0.0013 0.0006 -0.0103 0.0407 0.1343 0.5727 37 Cl :fxxz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317 38 Cl :fyyz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317 40 Cl :fxxz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610 41 Cl :fyyz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610 42 Cl :fzzz 0.0001 0.0003 0.0009 0.0029 -0.0053 0.1763 -0.6291 43 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169 44 Cl :g500 0.0000 -0.0012 -0.0002 0.0015 -0.0048 -0.0012 0.0338 45 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172 46 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169 47 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172 Orbital 8 9 10 11 12 13 14 1 H :s 0.1870 0.2673 0.0000 -0.6286 0.2949 -1.9444 0.3651 2 H :s -0.1887 -0.1734 -0.0000 -0.3528 0.4668 -2.1705 0.8090 3 H :s -0.1976 -1.3297 -0.0000 3.0267 6.1575 0.9689 13.1448 4 H :s 1.0449 -4.0513 -0.0000 -0.3040 -0.6485 -0.0616 2.9288 5 H :pz -0.0529 -0.1297 0.0000 -0.5193 -0.1124 0.5574 0.0400 6 H :pz 0.1339 0.4570 -0.0000 1.7599 0.6166 -2.6527 0.2268 7 H :pz -0.6010 -1.3461 -0.0000 -1.3210 2.6681 -0.7494 7.2610 8 H :dxx -0.0031 -0.0048 -0.0006 -0.0080 0.0034 -0.0169 0.0086 9 H :dyy -0.0031 -0.0048 0.0006 -0.0080 0.0034 -0.0169 0.0086 10 H :dzz -0.0040 0.0009 -0.0000 -0.0188 0.0039 -0.0469 -0.0091 11 H :dxx -0.0529 -0.0385 -0.0000 -0.1241 0.0422 -0.5170 -0.0160 12 H :dyy -0.0529 -0.0385 0.0000 -0.1241 0.0422 -0.5170 -0.0160 13 H :dzz -0.0994 -0.0838 -0.0000 -0.2825 0.2685 -0.8447 0.5719 14 H :fxxz -0.0203 -0.0486 0.0000 -0.1870 -0.0381 0.1955 0.0260 15 H :fyyz -0.0203 -0.0486 -0.0000 -0.1870 -0.0381 0.1955 0.0260 16 H :fzzz -0.0231 -0.0564 0.0000 -0.2080 -0.0258 0.1803 0.0613 17 Cl :s -0.0121 0.0074 0.0000 -0.0042 0.0268 0.0015 -0.0168 18 Cl :s -0.2079 0.1254 0.0000 -0.0780 0.5091 0.0419 -0.3354 19 Cl :s -0.3985 0.0489 0.0000 -0.2850 1.8996 0.2239 -1.3220 20 Cl :s 4.0280 -3.2720 -0.0000 2.0548 -9.5354 -1.1285 9.1246 21 Cl :s -0.5979 0.2637 0.0000 -0.9895 6.7572 2.9871 -15.6552 22 Cl :s -12.6470 14.7514 0.0000 -4.7469 14.3648 1.2782 -17.0278 23 Cl :pz 0.0566 0.6010 -0.0000 -0.1480 -0.1520 -0.8987 -0.2487 24 Cl :pz 0.5296 2.5841 -0.0000 -0.4009 -0.1016 -2.9788 -0.3575 25 Cl :pz -0.3508 -2.9787 0.0000 1.3364 1.7586 6.0375 1.8165 26 Cl :pz 0.2216 4.5983 -0.0000 -3.6496 -0.8663 -15.9090 4.1437 27 Cl :pz 0.4177 -3.9049 0.0000 1.4214 0.7086 1.5404 3.1559 28 Cl :dxx 0.0894 -0.0924 -0.0681 0.0989 -0.2717 0.0199 0.1700 29 Cl :dyy 0.0894 -0.0924 0.0681 0.0989 -0.2717 0.0199 0.1700 30 Cl :dzz 0.1699 -0.0626 0.0000 -0.0906 -0.2228 -0.0864 0.1892 31 Cl :dxx 0.5590 -0.4586 -0.0525 0.2387 -1.2494 -0.2680 1.3154 32 Cl :dyy 0.5590 -0.4586 0.0525 0.2387 -1.2494 -0.2680 1.3154 33 Cl :dzz 0.5303 -0.3735 -0.0000 0.5637 -1.4905 0.2591 0.8532 34 Cl :dxx 1.9912 -2.0220 -0.4872 1.1490 -3.4165 -0.5330 2.9379 35 Cl :dyy 1.9912 -2.0220 0.4872 1.1490 -3.4165 -0.5330 2.9379 36 Cl :dzz 2.3562 -1.1783 0.0000 0.1364 -5.1887 1.3150 -0.5939 37 Cl :fxxz -0.0025 -0.0225 -0.0005 0.0266 0.0287 0.0617 0.0152 38 Cl :fyyz -0.0025 -0.0225 0.0005 0.0266 0.0287 0.0617 0.0152 39 Cl :fzzz -0.0105 -0.0173 -0.0000 -0.0194 0.0355 0.0202 0.0565 40 Cl :fxxz -0.0762 -0.6643 0.0079 0.3984 0.4644 1.8219 0.2967 41 Cl :fyyz -0.0762 -0.6643 -0.0079 0.3984 0.4644 1.8219 0.2967 42 Cl :fzzz -0.1335 -0.7666 0.0000 0.4437 0.7314 1.4834 0.7943 43 Cl :g500 0.0271 -0.0209 0.0084 0.0173 -0.0763 0.0097 0.0490 44 Cl :g500 0.0541 -0.0419 -0.0000 0.0346 -0.1526 0.0194 0.0980 45 Cl :g500 0.0643 -0.0552 0.0066 0.0116 -0.1266 -0.0367 0.1239 46 Cl :g500 0.0271 -0.0209 -0.0084 0.0173 -0.0763 0.0097 0.0490 47 Cl :g500 0.0643 -0.0552 -0.0066 0.0116 -0.1266 -0.0367 0.1239 48 Cl :g500 0.0447 -0.0274 0.0000 -0.0001 -0.0742 0.0056 0.0277 Orbital 15 11 H :dxx 0.0274 12 H :dyy -0.0274 28 Cl :dxx 0.4582 29 Cl :dyy -0.4582 31 Cl :dxx -0.8006 32 Cl :dyy 0.8006 34 Cl :dxx -0.5160 35 Cl :dyy 0.5160 40 Cl :fxxz -0.0429 41 Cl :fyyz 0.0429 43 Cl :g500 0.1489 45 Cl :g500 0.1489 46 Cl :g500 -0.1489 47 Cl :g500 -0.1489 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791 2 H :px 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487 3 H :px -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887 4 H :dxz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164 5 H :dxz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955 6 H :fxxx -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973 7 H :fxyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973 8 H :fxzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033 9 Cl :px -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138 10 Cl :px 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908 11 Cl :px -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046 12 Cl :px -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176 13 Cl :px -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586 14 Cl :dxz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323 15 Cl :dxz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699 16 Cl :dxz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679 17 Cl :fxxx 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017 18 Cl :fxyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017 19 Cl :fxzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052 20 Cl :fxxx 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792 21 Cl :fxyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792 22 Cl :fxzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281 23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411 24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411 25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.2783 -2.2335 -0.4733 0.7087 2 H :px 0.0000 1.0116 8.5848 1.8302 -3.0223 3 H :px -0.0000 -2.1417 -1.5383 -0.4943 -1.9530 4 H :dxz -0.0000 0.0265 0.0334 0.0002 0.1714 5 H :dxz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198 6 H :fxxx -0.0001 -0.1084 -0.8417 -0.1737 0.2520 7 H :fxyy 0.0002 -0.1084 -0.8417 -0.1737 0.2520 8 H :fxzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881 9 Cl :px 0.0000 0.2229 -0.1950 0.9947 -0.5512 10 Cl :px 0.0000 0.6593 -0.9016 4.6046 -1.7774 11 Cl :px -0.0000 -0.9897 1.8373 -11.4065 2.3027 12 Cl :px -0.0000 2.0480 -4.7325 30.8920 -1.4813 13 Cl :px -0.0000 0.0913 0.7294 -2.6443 0.7361 14 Cl :dxz -0.0000 0.3627 0.3721 0.1101 -0.5334 15 Cl :dxz 0.0000 -0.5727 -0.5562 -0.1996 0.6120 16 Cl :dxz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196 17 Cl :fxxx 0.0217 0.0097 0.0152 -0.1867 0.0215 18 Cl :fxyy -0.0650 0.0097 0.0152 -0.1867 0.0215 19 Cl :fxzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429 20 Cl :fxxx -0.2167 -0.3911 0.7541 -4.1904 0.2789 21 Cl :fxyy 0.6502 -0.3911 0.7541 -4.1904 0.2789 22 Cl :fxzz -0.0000 0.8349 0.1369 -4.2422 1.5485 23 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420 24 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420 25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791 2 H :py 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487 3 H :py -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887 4 H :dyz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164 5 H :dyz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955 6 H :fxxy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973 7 H :fyyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973 8 H :fyzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033 9 Cl :py -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138 10 Cl :py 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908 11 Cl :py -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046 12 Cl :py -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176 13 Cl :py -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586 14 Cl :dyz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323 15 Cl :dyz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699 16 Cl :dyz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679 17 Cl :fxxy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017 18 Cl :fyyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017 19 Cl :fyzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052 20 Cl :fxxy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792 21 Cl :fyyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792 22 Cl :fyzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281 23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411 24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411 25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.2783 -2.2335 -0.4733 0.7087 2 H :py 0.0000 1.0116 8.5848 1.8302 -3.0223 3 H :py -0.0000 -2.1417 -1.5383 -0.4943 -1.9530 4 H :dyz -0.0000 0.0265 0.0334 0.0002 0.1714 5 H :dyz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198 6 H :fxxy 0.0002 -0.1084 -0.8417 -0.1737 0.2520 7 H :fyyy -0.0001 -0.1084 -0.8417 -0.1737 0.2520 8 H :fyzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881 9 Cl :py 0.0000 0.2229 -0.1950 0.9947 -0.5512 10 Cl :py 0.0000 0.6593 -0.9016 4.6046 -1.7774 11 Cl :py -0.0000 -0.9897 1.8373 -11.4065 2.3027 12 Cl :py -0.0000 2.0480 -4.7325 30.8920 -1.4813 13 Cl :py -0.0000 0.0913 0.7294 -2.6443 0.7361 14 Cl :dyz -0.0000 0.3627 0.3721 0.1101 -0.5334 15 Cl :dyz 0.0000 -0.5727 -0.5562 -0.1996 0.6120 16 Cl :dyz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196 17 Cl :fxxy -0.0650 0.0097 0.0152 -0.1867 0.0215 18 Cl :fyyy 0.0217 0.0097 0.0152 -0.1867 0.0215 19 Cl :fyzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429 20 Cl :fxxy 0.6502 -0.3911 0.7541 -4.1904 0.2789 21 Cl :fyyy -0.2167 -0.3911 0.7541 -4.1904 0.2789 22 Cl :fyzz -0.0000 0.8349 0.1369 -4.2422 1.5485 23 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420 24 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420 25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0011 0.0073 0.0283 -0.1463 0.0000 0.0041 -0.0660 2 H :dxy 0.0000 -0.0548 -0.1633 1.2574 -0.0000 0.0010 0.3439 3 H :fxyz -0.0000 0.0012 0.0239 0.0046 -0.0000 0.0033 -0.1268 4 Cl :dxy 0.1361 -0.9163 0.1066 -0.0653 0.0000 -0.3775 0.0508 5 Cl :dxy 0.1049 1.6013 -0.1680 0.1167 -0.0000 -2.4794 0.0935 6 Cl :dxy 0.9743 1.0319 -0.0559 -0.2989 0.0000 -0.6123 -0.0494 7 Cl :fxyz 0.0010 -0.0029 -0.0959 -0.0467 0.0000 0.0127 0.7791 8 Cl :fxyz -0.0158 0.0859 0.9743 0.7205 -0.0000 -0.0036 -0.2926 9 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 -0.2887 0.4386 0.0620 10 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 0.2887 0.4386 0.0620 11 Cl :g500 -0.0132 -0.2978 0.0296 0.0023 0.0000 0.3697 -0.5059 Orbital 8 9 10 1 H :dxy 0.0165 0.1416 1.2477 2 H :dxy -0.4857 0.4085 -0.8215 3 H :fxyz -0.0442 1.1709 -0.2315 4 Cl :dxy 0.0040 -0.0916 0.2638 5 Cl :dxy -0.2106 0.4645 -0.8910 6 Cl :dxy 0.0822 -0.0162 0.1529 7 Cl :fxyz 0.9750 0.3057 0.0417 8 Cl :fxyz -0.7752 0.2540 -0.2541 9 Cl :g500 -0.0483 -0.0176 0.0835 10 Cl :g500 -0.0483 -0.0176 0.0835 11 Cl :g500 0.5297 -0.4954 0.1643 Total CPU time used in SIRIUS : 1.44 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Wed Jan 22 19:14:36 2020 Host name : nazare070.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 : -460.4590069782934165 Iter. 1: Coupled cluster CC2 energy : -460.4589713392668955 Iter. 2: Coupled cluster CC2 energy : -460.4601526575787034 Iter. 3: Coupled cluster CC2 energy : -460.4602335942245190 Iter. 4: Coupled cluster CC2 energy : -460.4601903393665339 Iter. 5: Coupled cluster CC2 energy : -460.4601926485578360 Iter. 6: Coupled cluster CC2 energy : -460.4601938391280100 Iter. 7: Coupled cluster CC2 energy : -460.4601935897475755 Iter. 8: Coupled cluster CC2 energy : -460.4601935342148522 Iter. 9: Coupled cluster CC2 energy : -460.4601935463792302 Iter. 10: Coupled cluster CC2 energy : -460.4601935481550186 CC2 energy converged to within 0.10D-07 is -460.460193548155 Final 2-norm of the CC vector function: 8.75122722D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1034257085 Total MP2 energy: -460.4590069783 Total CC2 energy: -460.4601935482 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4953016471 13.4778434185 2 0.5165910266 14.0571569035 3 0.5609516959 15.2642721213 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.964891901076840 @@ 1 2 -459.943602521582648 @@ 1 3 -459.899241852222303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7252 % Double Excitation Contribution : 3.2748 % ||T1||/||T2|| : 5.4347 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 | | 0.905558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.040068 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038844 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.043367 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038844 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.043367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5118 % Double Excitation Contribution : 2.4882 % ||T1||/||T2|| : 6.2601 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 | | -0.692814 | | 3 3 | 1 2 | 285 | | 0.692814 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047840 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4398 % Double Excitation Contribution : 2.5602 % ||T1||/||T2|| : 6.1692 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 | | 0.690542 | | 3 3 | 2 2 | 286 | | -0.690542 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.010642 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.009507 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012547 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.006806 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.009409 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.011677 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008766 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.012019 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012249 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008068 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012250 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013137 | | 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.006706 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.007193 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009204 | | 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.006637 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.010642 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.009507 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012547 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.006806 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.009409 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.011677 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008766 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.012019 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012249 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008068 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012250 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013137 | | 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.006706 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.007193 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009204 | | 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.006637 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.024979 | | 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.007693 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013989 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010734 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.023084 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.015273 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.009606 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.018102 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007018 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010187 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.018290 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.018290 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009534 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009534 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.024979 | | 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.007693 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013989 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010734 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.023084 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.015273 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.009606 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.018102 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007018 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010187 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008286 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.025447 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.010181 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.007441 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.007266 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010147 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.008651 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.009306 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.016120 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.008612 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009551 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008008 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008840 | | 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | -0.006480 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.027472 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.012502 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011102 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016132 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007442 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.006932 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.008533 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.013267 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017829 | | 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | -0.006835 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018310 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008286 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.025447 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.010181 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.007441 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.027472 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.012502 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011102 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016132 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.007266 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010147 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.008651 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.009306 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.016120 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.008612 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009551 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008008 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008840 | | 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | 0.006480 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018310 | | 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | 0.006835 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007442 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.006932 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.008533 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.013267 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017829 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.014522 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.007908 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.006650 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009208 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.014522 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.007908 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.006650 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009208 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012493 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008813 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008813 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006400 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4372919559 11.8993194229 2 0.4836262321 13.1601392150 3 0.5039037977 13.7119198436 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.022901592293522 @@ 1 2 -459.976567316081173 @@ 1 3 -459.956289750472934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2342 % Double Excitation Contribution (+/-): 0.2210 % / 0.5449 % ||T1||/||T2|| : 11.3831 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 | | 0.791738 | | 1 1 | 2 5 | 174 | | -0.300924 | | 1 1 | 3 5 | 175 | | 0.341530 | | 1 1 | 4 5 | 176 | | 0.339849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005335 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010559 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005614 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.010428 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.015032 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011201 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008557 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.006207 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.003716 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004552 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007032 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004734 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005126 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.005073 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.003917 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004286 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.003817 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.006357 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005360 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004974 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006679 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008148 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007844 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005125 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007803 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.003678 | | 1 1 1 1 | 4 2 5 5 | 176 174 | (-) 15574 | -0.003514 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.004088 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005231 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007599 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004509 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009571 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016049 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004280 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004434 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006738 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003536 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.006014 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004349 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006103 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006326 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.014096 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016166 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006933 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003684 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007305 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007911 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.004929 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004141 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003672 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005048 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003612 | | 2 1 2 1 | 1 5 2 5 | 239 177 | (+) 28618 | -0.003540 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005159 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008254 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006318 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003647 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009571 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016049 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004280 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004434 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006738 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003536 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.006014 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004349 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006103 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006326 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.014096 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016166 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006933 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003684 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007305 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007911 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.004929 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004141 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003672 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005048 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003612 | | 3 1 3 1 | 1 5 2 5 | 285 177 | (+) 40647 | 0.003540 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005159 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008254 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006318 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003647 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004282 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005702 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003519 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.003881 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.004651 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003786 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003963 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.005705 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (+) 69949 | -0.003540 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.004651 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005159 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.005705 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.006838 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.006838 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004282 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (+) 80348 | -0.003540 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.004651 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005159 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.005705 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005702 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003519 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.003881 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.004651 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003786 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003963 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.005705 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.006838 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.006838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.003500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3602 % Double Excitation Contribution (+/-): 0.2577 % / 0.3821 % ||T1||/||T2|| : 12.4622 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 | | 0.680360 | | 3 3 | 1 2 | 285 | | 0.680360 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.015997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1928 % Double Excitation Contribution (+/-): 0.2074 % / 0.5998 % ||T1||/||T2|| : 11.0851 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 | | 0.691779 | | 3 3 | 1 2 | 285 | | -0.691779 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017969 ******************************************************************************* -------------------------- 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 0.3307719052 9.0007613978 2 0.4317867097 11.7495140533 3 0.4805957229 13.0776748658 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.129421642973170 @@ 2 2 -460.028406838496210 @@ 2 3 -459.979597825244014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7727 % Double Excitation Contribution : 3.2273 % ||T1||/||T2|| : 5.4760 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 | | 0.920998 | | 1 2 | 4 2 | 162 | | 0.240339 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.059657 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.047814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9724 % Double Excitation Contribution : 3.0276 % ||T1||/||T2|| : 5.6594 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 | | -0.260779 | | 1 2 | 2 2 | 160 | | -0.555149 | | 1 2 | 3 2 | 161 | | 0.741187 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.048651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8320 % Double Excitation Contribution : 3.1680 % ||T1||/||T2|| : 5.5287 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 | | 0.776988 | | 1 2 | 3 2 | 161 | | 0.590688 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046185 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.048622 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.037745 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035597 ******************************************************************************* -------------------------- 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 0.3109294577 8.4608209360 2 0.4052751101 11.0280967313 3 0.4722991715 12.8519142169 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.149264090443012 @@ 2 2 -460.054918438067034 @@ 2 3 -459.987894376684551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0960 % Double Excitation Contribution (+/-): 0.2347 % / 0.6693 % ||T1||/||T2|| : 10.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.880603 | | 1 2 | 2 2 | 160 | | -0.263548 | | 1 2 | 3 2 | 161 | | 0.223694 | | 1 2 | 4 2 | 162 | | 0.294593 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.026669 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.021476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1803 % Double Excitation Contribution (+/-): 0.2204 % / 0.5993 % ||T1||/||T2|| : 10.9996 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 | | -0.366055 | | 1 2 | 2 2 | 160 | | -0.476680 | | 1 2 | 3 2 | 161 | | 0.763844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004267 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005143 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004385 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004528 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005228 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.003655 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006282 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005660 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009789 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.003921 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005407 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004083 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004371 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005047 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009002 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010523 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.008349 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004823 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007399 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004573 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004911 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006424 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.009887 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004557 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006124 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.003763 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005266 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014183 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.003627 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.011491 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005174 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004826 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.004838 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005795 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004930 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004256 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013392 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006379 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006946 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003951 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004024 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.008605 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.006252 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006298 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.004724 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006694 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004395 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005575 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004119 | | 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004418 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.003658 | | 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004042 | | 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.003650 | | 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003622 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005589 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005662 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006642 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004023 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006021 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015697 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006766 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007448 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012374 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015579 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006235 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007102 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006703 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006915 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.003734 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.004995 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010048 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.007694 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005053 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.009882 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004386 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007977 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004563 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004536 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006992 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014985 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.003833 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005581 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008160 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003951 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006687 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004278 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.007587 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006603 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012264 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004303 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005733 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005385 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003715 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.003933 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004907 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004651 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.010797 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005220 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.004780 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004267 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004852 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004713 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005092 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005950 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004684 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006687 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004278 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.007587 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006603 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012264 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005733 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004023 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006021 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006694 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005322 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.003993 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004563 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004303 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006049 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003763 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003951 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.003642 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003829 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.006648 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004486 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.003913 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005527 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.003622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2596 % / 0.7033 % ||T1||/||T2|| : 10.1418 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 | | 0.811421 | | 1 2 | 3 2 | 161 | | 0.552037 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021271 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023588 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 ******************************************************************************* -------------------------- 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 0.3307719052 9.0007613978 2 0.4317867097 11.7495140533 3 0.4805957229 13.0776748658 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.129421642973170 @@ 3 2 -460.028406838496210 @@ 3 3 -459.979597825244014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7727 % Double Excitation Contribution : 3.2273 % ||T1||/||T2|| : 5.4760 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 | | 0.920998 | | 1 3 | 4 2 | 184 | | 0.240339 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.059657 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.047814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9724 % Double Excitation Contribution : 3.0276 % ||T1||/||T2|| : 5.6594 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 | | -0.260779 | | 1 3 | 2 2 | 182 | | -0.555149 | | 1 3 | 3 2 | 183 | | 0.741187 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.048651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8320 % Double Excitation Contribution : 3.1680 % ||T1||/||T2|| : 5.5287 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 | | 0.776988 | | 1 3 | 3 2 | 183 | | 0.590688 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046185 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055487 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.037745 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.048622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035597 ******************************************************************************* -------------------------- 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 0.3109294577 8.4608209360 2 0.4052751101 11.0280967313 3 0.4722991715 12.8519142169 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.149264090443069 @@ 3 2 -460.054918438067034 @@ 3 3 -459.987894376684551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0960 % Double Excitation Contribution (+/-): 0.2347 % / 0.6693 % ||T1||/||T2|| : 10.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.880603 | | 1 3 | 2 2 | 182 | | -0.263548 | | 1 3 | 3 2 | 183 | | 0.223694 | | 1 3 | 4 2 | 184 | | 0.294593 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.026669 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.021476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1803 % Double Excitation Contribution (+/-): 0.2204 % / 0.5993 % ||T1||/||T2|| : 10.9996 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 | | -0.366055 | | 1 3 | 2 2 | 182 | | -0.476680 | | 1 3 | 3 2 | 183 | | 0.763844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004267 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005143 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006687 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004278 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.007587 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006603 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012264 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005733 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004023 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006021 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004385 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005228 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004528 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.003655 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006282 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005660 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009789 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.003921 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005407 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005322 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.003993 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004083 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004371 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005047 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015697 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006766 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007448 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.009887 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006124 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005266 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.010797 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005220 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.004780 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.009882 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004386 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007977 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004563 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004536 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014183 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.003627 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.011491 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005174 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004826 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.004838 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005795 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004930 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004256 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005733 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004267 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004852 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004395 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005575 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004119 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004713 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005092 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005950 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004684 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006642 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009002 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010523 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.008349 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004823 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.004724 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015579 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007102 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006915 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007399 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004573 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004911 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.003734 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.004995 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010048 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.007694 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005053 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014985 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008160 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003951 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013392 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006379 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006946 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003951 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004024 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.008605 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.006252 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006298 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006687 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004278 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.007587 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006603 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012264 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004303 | | 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003715 | | 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004418 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.003658 | | 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004042 | | 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.003650 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004907 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004651 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005589 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004023 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006021 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004563 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004303 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003951 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012374 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006424 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006992 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003829 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006694 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.006648 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005385 | | 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003622 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004486 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.003833 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.003913 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006049 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006694 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005527 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006235 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004557 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.003933 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005662 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006703 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.003763 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005581 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003763 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003951 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.003642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.003622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2596 % / 0.7033 % ||T1||/||T2|| : 10.1418 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 | | 0.811421 | | 1 3 | 3 2 | 183 | | 0.552037 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023588 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028442 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 ******************************************************************************* -------------------------- 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 0.5165909953 14.0571560517 2 0.5200059792 14.1500824917 3 0.5572461324 15.1634386088 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.943602552883874 @@ 4 2 -459.940187568946442 @@ 4 3 -459.902947415735582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0022 % Double Excitation Contribution : 2.9978 % ||T1||/||T2|| : 5.6884 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 | | 0.690997 | | 3 2 | 1 2 | 79 | | 0.691005 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050710 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044719 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044719 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1554 % Double Excitation Contribution : 2.8446 % ||T1||/||T2|| : 5.8442 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 | | 0.689842 | | 3 2 | 1 2 | 79 | | -0.689840 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042164 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042164 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042164 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4108 % Double Excitation Contribution : 2.5892 % ||T1||/||T2|| : 6.1337 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 | | 0.688090 | | 3 2 | 2 2 | 80 | | -0.688090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007717 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007717 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010363 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009339 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010362 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009339 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.007095 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010196 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008713 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.009151 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027535 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008674 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012549 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027535 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012549 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008033 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.011104 | | 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006458 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016030 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.011105 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016030 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027535 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.011105 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012549 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016029 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.007095 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010196 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008034 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008713 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.009151 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027535 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011105 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008674 | | 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006458 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012549 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016030 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.006910 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013247 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007455 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007455 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.006910 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.006910 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.006910 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013247 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007455 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013247 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013247 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007455 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009161 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.009041 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011697 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011878 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.006624 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007074 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009071 | | 4 1 1 1 | 10 38 3 4 | 32 167 | 74163 | 0.006507 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009161 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.011430 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012006 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012878 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015386 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009913 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007207 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012451 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006794 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010986 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014456 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007888 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.006624 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.025886 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009200 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009578 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012701 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012451 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008439 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008826 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008106 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.006749 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014455 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007888 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.006625 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009160 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010435 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009411 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012320 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014456 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006659 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007888 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016868 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009200 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010912 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012451 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010169 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008462 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012451 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.009041 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011698 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.011878 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.006624 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007074 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009071 | | 4 3 1 3 | 9 2 4 1 | 42 263 | 88285 | -0.006507 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009160 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009578 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012701 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012451 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008439 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.011430 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012006 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012877 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010169 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008462 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012451 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012451 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010986 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016868 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009200 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008826 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008106 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006793 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010435 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009411 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012320 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014456 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006659 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007888 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010912 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012451 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.025886 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009200 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015386 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009912 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007208 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.006749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.006436 ******************************************************************************* -------------------------- 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 0.5039035475 13.7119130361 2 0.5211614700 14.1815249956 3 0.5323513764 14.4860178376 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.956290000642355 @@ 4 2 -459.939032078153730 @@ 4 3 -459.927842171766144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1928 % Double Excitation Contribution (+/-): 0.2074 % / 0.5998 % ||T1||/||T2|| : 11.0851 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 | | 0.691778 | | 3 2 | 1 2 | 79 | | 0.691778 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019508 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0720 % Double Excitation Contribution (+/-): 0.2162 % / 0.7117 % ||T1||/||T2|| : 10.3325 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 | | 0.696832 | | 3 2 | 1 2 | 79 | | -0.696826 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024363 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3477 % Double Excitation Contribution (+/-): 0.1572 % / 0.4951 % ||T1||/||T2|| : 12.3412 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 | | 0.686702 | | 3 2 | 2 2 | 80 | | 0.686704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003692 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003692 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005074 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004542 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005073 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004542 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003625 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.003757 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007803 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004614 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005324 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012807 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006087 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004149 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005034 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003318 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004843 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007283 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005324 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012806 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003318 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004843 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006087 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007283 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003625 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.003757 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007803 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004150 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005033 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004615 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003506 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004909 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003513 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004746 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003513 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003515 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004338 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003514 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006599 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003676 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004746 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006796 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006599 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003506 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003460 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004202 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003676 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004909 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.005228 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004179 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007065 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005574 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006459 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005602 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003258 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003451 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003991 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004435 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003680 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003240 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004512 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005356 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004567 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005600 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003868 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006053 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005904 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004832 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003589 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004098 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012591 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003690 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003395 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005781 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004319 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003880 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004406 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003993 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003344 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006645 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003332 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005001 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004586 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005923 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006190 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007123 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003909 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008148 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003777 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004127 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004127 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005292 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006152 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004598 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003433 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.005230 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004180 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007064 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005576 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006461 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005602 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003258 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003451 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003990 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004435 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003680 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003240 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004512 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003396 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005781 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004318 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005356 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004567 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005600 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003867 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006053 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004597 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003433 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004098 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006646 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008150 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003778 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003880 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004405 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003993 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005002 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004587 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005923 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006190 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007122 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003909 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005292 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006152 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012593 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003691 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004126 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005903 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004126 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003332 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004831 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003589 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003231 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 : -460.4601935481550186 Iter. 1: Coupled cluster CCSD energy : -460.4694709208808376 Iter. 2: Coupled cluster CCSD energy : -460.4739513015045418 Iter. 3: Coupled cluster CCSD energy : -460.4739169480539545 Iter. 4: Coupled cluster CCSD energy : -460.4738928318295734 Iter. 5: Coupled cluster CCSD energy : -460.4739020574362485 Iter. 6: Coupled cluster CCSD energy : -460.4739017814054023 Iter. 7: Coupled cluster CCSD energy : -460.4739015462223506 Iter. 8: Coupled cluster CCSD energy : -460.4739016358615231 Iter. 9: Coupled cluster CCSD energy : -460.4739016210974114 Iter. 10: Coupled cluster CCSD energy : -460.4739016147156576 CCSD energy converged to within 0.10D-07 is -460.473901614716 Final 2-norm of the CC vector function: 2.30456504D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1034257085 Total RSTAR energy: -460.4601935482 Total CCSD energy: -460.4739016147 +--------------------------------------------+ ! 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 0.4919953561 13.3878746634 2 0.5135339817 13.9739704796 3 0.5560948137 15.1321096333 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.981906258650611 @@ 1 2 -459.960367633062390 @@ 1 3 -459.917806800996573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5865 % Double Excitation Contribution : 4.4135 % ||T1||/||T2|| : 4.6538 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 | | 0.895010 | | 1 1 | 4 5 | 176 | | 0.198086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.047241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.042017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6567 % Double Excitation Contribution : 3.3433 % ||T1||/||T2|| : 5.3769 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 | | -0.689038 | | 3 3 | 1 2 | 285 | | 0.689038 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053273 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196628 Printed all double excitations greater than 0.036569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4045 % Double Excitation Contribution : 3.5955 % ||T1||/||T2|| : 5.1781 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 | | 0.686194 | | 3 3 | 2 2 | 286 | | -0.686194 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013578 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.011813 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015979 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.007714 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.009883 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012478 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009042 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.011259 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012225 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008628 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012826 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014475 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009414 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009641 | | 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.007955 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013578 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.011813 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015979 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.007714 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.009883 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012478 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009042 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.011259 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012225 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008628 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012826 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014475 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009414 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009641 | | 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.007955 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.030363 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014331 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010434 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025246 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017810 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.011721 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022148 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008118 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010935 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019982 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019982 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009663 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009663 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.030363 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014331 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010434 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025246 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017810 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.011721 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022148 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008118 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010935 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008525 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.030404 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012914 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008940 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009884 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009573 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010496 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.012610 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.010000 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.013062 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.017672 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.010976 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011747 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009430 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009660 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.031744 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016001 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013038 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019399 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009038 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.008273 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009031 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008303 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.009445 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.007832 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.015140 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021557 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021567 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008525 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.030404 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012914 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008940 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009884 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009573 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.031744 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016001 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013038 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019399 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010496 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.012610 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.010000 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.013062 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.017672 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.010976 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011747 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009430 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009660 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021567 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009038 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.008273 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009031 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008303 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.009445 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.007832 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.015140 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021557 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020518 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011986 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010212 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012950 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020518 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011986 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010212 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012950 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.007969 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016969 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008629 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008629 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012128 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012128 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.007969 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196372 Printed all double excitations greater than 0.007585 -------------------------- 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 0.4335678113 11.7979802949 2 0.4820750539 13.1179295092 3 0.5016835952 13.6515050621 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.040333803396777 @@ 1 2 -459.991826560833488 @@ 1 3 -459.972218019469722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9925 % Double Excitation Contribution (+/-): 0.2185 % / 0.7890 % ||T1||/||T2|| : 9.9122 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 | | 0.786666 | | 1 1 | 2 5 | 174 | | -0.303647 | | 1 1 | 3 5 | 175 | | 0.345271 | | 1 1 | 4 5 | 176 | | 0.344110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005058 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011268 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.004965 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.011567 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017208 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010400 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010758 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007341 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004720 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005551 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.006899 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004392 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006368 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004588 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006268 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006973 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004762 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004316 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005004 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008841 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004318 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006521 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005551 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007065 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009300 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007793 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005352 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009582 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004954 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005081 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006173 | | 1 1 1 1 | 8 3 5 5 | 180 175 | (-) 16285 | -0.004159 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009092 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005101 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008226 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016824 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005264 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004690 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008398 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007393 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004292 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007375 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007952 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.014365 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.016470 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.009822 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007226 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008266 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004138 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.004719 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004188 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004985 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005412 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005421 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008253 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006398 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008226 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016824 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005264 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004690 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008398 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007393 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004292 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007375 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007952 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.014365 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.016470 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.009822 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007226 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008266 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004138 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.004719 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004188 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004985 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005412 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005421 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008253 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006398 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004763 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007794 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005189 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004613 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005154 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005025 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005649 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006112 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006262 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004108 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005025 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005421 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006262 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009609 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004858 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005106 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009609 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005106 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004763 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005025 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005421 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006262 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007794 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005189 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004613 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005154 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005025 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005649 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006112 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006262 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004108 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009609 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005106 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009609 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004858 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.004015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2199 % Double Excitation Contribution (+/-): 0.2864 % / 0.4937 % ||T1||/||T2|| : 11.2780 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 | | 0.675734 | | 3 3 | 1 2 | 285 | | 0.675734 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.017664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1895 % / 0.7956 % ||T1||/||T2|| : 10.0258 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 | | 0.689203 | | 3 3 | 1 2 | 285 | | -0.689203 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019850 ******************************************************************************* -------------------------- 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 0.3290514888 8.9539464865 2 0.4286270718 11.6635359329 3 0.4784904452 13.0203873463 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.144850125920641 @@ 2 2 -460.045274542937648 @@ 2 3 -459.995411169471822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8711 % Double Excitation Contribution : 4.1289 % ||T1||/||T2|| : 4.8186 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 | | 0.909446 | | 1 2 | 2 2 | 160 | | -0.196774 | | 1 2 | 4 2 | 162 | | 0.247935 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.061580 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.045148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9974 % Double Excitation Contribution : 4.0026 % ||T1||/||T2|| : 4.8973 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 | | -0.278533 | | 1 2 | 2 2 | 160 | | -0.532564 | | 1 2 | 3 2 | 161 | | 0.744574 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0123 % Double Excitation Contribution : 3.9877 % ||T1||/||T2|| : 4.9069 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 | | 0.782747 | | 1 2 | 3 2 | 161 | | 0.574275 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046646 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052381 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039938 ******************************************************************************* -------------------------- 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 0.3092595998 8.4153817906 2 0.4029882974 10.9658693928 3 0.4705440825 12.8041558171 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.164642014922435 @@ 2 2 -460.070913317310328 @@ 2 3 -460.003357532197526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2075 % / 0.8768 % ||T1||/||T2|| : 9.5514 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 | | 0.872170 | | 1 2 | 2 2 | 160 | | -0.272616 | | 1 2 | 3 2 | 161 | | 0.232697 | | 1 2 | 4 2 | 162 | | 0.300831 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.028303 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.020864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0053 % Double Excitation Contribution (+/-): 0.2039 % / 0.7908 % ||T1||/||T2|| : 9.9765 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 | | -0.377398 | | 1 2 | 2 2 | 160 | | -0.461918 | | 1 2 | 3 2 | 161 | | 0.766923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005489 | | 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004064 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006134 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004040 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004406 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004508 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005133 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005216 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007108 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005109 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011130 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005428 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004154 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006751 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004535 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004938 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005916 | | 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004084 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.008146 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.010596 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.008357 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004913 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008922 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004334 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006280 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.005164 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.009441 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004252 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005954 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005299 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.013339 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.004337 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.010289 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005788 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004181 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005203 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004219 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007983 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005289 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004758 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005177 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016195 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007913 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007976 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005601 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005238 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004182 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.008115 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005120 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006625 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005220 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007626 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004018 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006350 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004576 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.005750 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.005671 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.006665 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005121 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007932 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015961 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005992 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008320 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011720 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015888 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005444 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006840 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006509 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007471 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.005514 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010458 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.009026 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005386 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004589 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012265 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010482 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006585 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005454 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004529 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006302 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016828 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004986 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009036 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005601 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007053 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004079 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008611 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006269 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014277 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005837 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007042 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005070 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004908 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004166 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.011554 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005047 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005187 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004472 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004826 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004672 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004599 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005500 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005773 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005712 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007053 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004079 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008611 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006269 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014277 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007042 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005121 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007932 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007626 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006132 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004517 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004124 | | 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004084 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006585 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005837 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004529 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004219 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006645 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004580 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005601 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004178 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007556 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004718 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004439 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006122 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.003989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8710 % Double Excitation Contribution (+/-): 0.2338 % / 0.8952 % ||T1||/||T2|| : 9.3581 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 | | 0.815862 | | 1 2 | 3 2 | 161 | | 0.542008 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024288 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 ******************************************************************************* -------------------------- 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 0.3290514888 8.9539464865 2 0.4286270718 11.6635359330 3 0.4784904452 13.0203873463 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.144850125920300 @@ 3 2 -460.045274542937307 @@ 3 3 -459.995411169471481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8711 % Double Excitation Contribution : 4.1289 % ||T1||/||T2|| : 4.8186 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 | | 0.909446 | | 1 3 | 2 2 | 182 | | -0.196774 | | 1 3 | 4 2 | 184 | | 0.247935 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.061580 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.045148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9974 % Double Excitation Contribution : 4.0026 % ||T1||/||T2|| : 4.8973 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 | | -0.278533 | | 1 3 | 2 2 | 182 | | -0.532564 | | 1 3 | 3 2 | 183 | | 0.744574 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0123 % Double Excitation Contribution : 3.9877 % ||T1||/||T2|| : 4.9069 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 | | 0.782747 | | 1 3 | 3 2 | 183 | | 0.574275 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046646 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060222 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039938 ******************************************************************************* -------------------------- 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 0.3092595998 8.4153817906 2 0.4029882974 10.9658693928 3 0.4705440825 12.8041558171 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.164642014922094 @@ 3 2 -460.070913317309987 @@ 3 3 -460.003357532197128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2075 % / 0.8768 % ||T1||/||T2|| : 9.5514 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 | | 0.872170 | | 1 3 | 2 2 | 182 | | -0.272616 | | 1 3 | 3 2 | 183 | | 0.232697 | | 1 3 | 4 2 | 184 | | 0.300831 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.028303 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.020864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0053 % Double Excitation Contribution (+/-): 0.2039 % / 0.7908 % ||T1||/||T2|| : 9.9765 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 | | -0.377398 | | 1 3 | 2 2 | 182 | | -0.461918 | | 1 3 | 3 2 | 183 | | 0.766923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005489 | | 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004064 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006134 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004040 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004406 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007053 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004079 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008611 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006269 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014277 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007042 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005121 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007932 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004508 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005216 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005133 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007108 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005109 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011130 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005428 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004154 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006751 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006132 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004517 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004124 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004535 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004938 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005916 | | 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004084 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015961 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005992 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008320 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.009441 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005954 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005299 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.011554 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005047 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005187 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012265 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010482 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006585 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005454 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004529 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.013339 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.004337 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.010289 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005788 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004181 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005203 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004219 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007983 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005289 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004758 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005177 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004182 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007042 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004472 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004826 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004018 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006350 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004576 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004672 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004599 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005500 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005773 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005712 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.006665 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.008146 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.010596 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.008357 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004913 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005220 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015888 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006840 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007471 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008922 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004334 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006280 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.005514 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010458 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.009026 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005386 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004589 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016828 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009036 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005601 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016195 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007913 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007976 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005601 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005238 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.008115 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005120 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006625 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007053 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004079 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008611 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006269 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014277 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005837 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004908 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004166 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.005750 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005121 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007932 | | 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004084 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006585 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005837 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004529 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004219 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005601 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011720 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.005164 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006302 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007626 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007556 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005070 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004718 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004439 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006645 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007626 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006122 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005444 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004252 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.005671 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006509 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004986 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004580 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005601 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.003989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8710 % Double Excitation Contribution (+/-): 0.2338 % / 0.8952 % ||T1||/||T2|| : 9.3581 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 | | 0.815862 | | 1 3 | 3 2 | 183 | | 0.542008 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024288 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 ******************************************************************************* -------------------------- 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 0.5135338246 13.9739662046 2 0.5168857466 14.0651766423 3 0.5513928701 15.0041632403 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.960367790165435 @@ 4 2 -459.957015868155793 @@ 4 3 -459.922508744566812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0319 % Double Excitation Contribution : 3.9681 % ||T1||/||T2|| : 4.9194 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 | | 0.686807 | | 3 2 | 1 2 | 79 | | 0.686807 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058012 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048193 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048193 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2318 % Double Excitation Contribution : 3.7682 % ||T1||/||T2|| : 5.0535 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 | | 0.685479 | | 3 2 | 1 2 | 79 | | -0.685479 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045399 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045399 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045399 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2145 % Double Excitation Contribution : 3.7855 % ||T1||/||T2|| : 5.0415 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 | | 0.682518 | | 3 2 | 2 2 | 80 | | -0.682518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009804 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010955 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009804 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010955 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010052 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012550 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010141 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012639 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032809 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011004 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016361 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032809 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016361 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.009727 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014372 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019514 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014372 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019514 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032809 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014372 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016361 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019514 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010052 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012550 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.009727 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010141 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012639 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032809 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014372 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011004 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016361 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019514 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.009554 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.009342 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009017 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015278 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.009554 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.009554 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.009342 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.009342 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009017 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009017 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.009554 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.009342 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009017 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015278 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015278 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015278 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012374 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.008356 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.010181 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011421 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010620 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009270 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009221 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012374 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.012460 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012213 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014403 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016015 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009928 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017531 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012348 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020915 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012136 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010620 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008292 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.033249 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008583 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012871 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015138 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017531 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012108 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008733 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008698 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020915 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012136 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010620 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012374 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.013605 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012235 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016051 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020915 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012136 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017372 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008583 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010924 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017531 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008173 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017531 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008292 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.008356 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.010181 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.011421 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010620 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009270 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009221 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012374 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012871 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015138 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017531 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012108 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.012460 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012213 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014403 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008173 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017531 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017531 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012348 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017372 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008583 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008733 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008698 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.013605 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012235 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016051 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020915 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012136 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010924 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017531 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.033249 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008583 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016015 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.007783 ******************************************************************************* -------------------------- 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 0.5016826872 13.6514803540 2 0.5174562945 14.0807020428 3 0.5282218065 14.3736465255 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.972218927473079 @@ 4 2 -459.956445320168029 @@ 4 3 -459.945679808186583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1895 % / 0.7956 % ||T1||/||T2|| : 10.0256 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 | | 0.689204 | | 3 2 | 1 2 | 79 | | 0.689204 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021516 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8274 % Double Excitation Contribution (+/-): 0.2000 % / 0.9726 % ||T1||/||T2|| : 9.1803 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 | | 0.694989 | | 3 2 | 1 2 | 79 | | -0.694989 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027920 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1232 % Double Excitation Contribution (+/-): 0.1493 % / 0.7275 % ||T1||/||T2|| : 10.6325 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 | | 0.684261 | | 3 2 | 2 2 | 80 | | 0.684261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005360 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005541 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005360 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005541 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004460 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004347 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008432 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005663 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005024 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016428 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008282 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004442 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005851 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006732 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009280 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005024 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016428 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006732 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008282 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009280 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004460 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004347 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008432 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004442 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005851 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005663 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005357 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.005605 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005016 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005124 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.005605 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005110 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005016 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005124 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007917 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003996 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006439 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007917 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004492 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003996 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005357 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.005007 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.003901 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006601 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005047 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006199 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005523 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005479 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004605 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004727 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003815 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006229 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006176 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.003799 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004061 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005930 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007091 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005596 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005004 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003862 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004220 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003850 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015994 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004423 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006835 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005875 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004169 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004118 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004646 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004531 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003931 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005440 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006875 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006235 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008033 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006287 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010788 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003799 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006049 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008909 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004009 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004159 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005552 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008917 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004113 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003820 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003849 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.005007 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.003901 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006601 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005047 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006199 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005523 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005479 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004605 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004727 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003815 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006229 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004423 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006835 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005875 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004169 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006176 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.003799 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004061 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005930 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007091 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004113 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003820 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004220 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005440 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008909 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004009 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004118 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004646 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004531 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006875 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006235 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008033 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006287 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010788 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003799 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006049 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005552 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008917 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015994 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004159 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005596 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005004 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003862 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.003746 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 : -460.4739016147156576 Iter. 1: Coupled cluster CC3 energy : -460.4844899480996219 Iter. 2: Coupled cluster CC3 energy : -460.4848547024852792 Iter. 3: Coupled cluster CC3 energy : -460.4850166603246748 Iter. 4: Coupled cluster CC3 energy : -460.4850220431627577 Iter. 5: Coupled cluster CC3 energy : -460.4850182052289824 Iter. 6: Coupled cluster CC3 energy : -460.4850183998884745 Iter. 7: Coupled cluster CC3 energy : -460.4850184781167854 Iter. 8: Coupled cluster CC3 energy : -460.4850184574998480 Iter. 9: Coupled cluster CC3 energy : -460.4850184572883904 CC3 energy converged to within 0.10D-07 is -460.485018457288 Final 2-norm of the CC vector function: 1.45425991D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1034257085 Total RSTAR energy: -460.4739016147 Total CC3 energy: -460.4850184573 +--------------------------------------------+ ! 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= 0.556095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4894010178 13.3172791283 2 0.5113118495 13.9135031883 3 0.5549682040 15.1014530221 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.995617439482544 @@ 1 2 -459.973706607771703 @@ 1 3 -459.930050253336049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4951 % Double Excitation Contribution : 5.5049 % ||T1||/||T2|| : 4.1432 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 | | 0.892370 | | 1 1 | 4 5 | 176 | | 0.196208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054941 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048330 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051589 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9968 % Double Excitation Contribution : 4.0032 % ||T1||/||T2|| : 4.8970 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 | | -0.686826 | | 3 3 | 1 2 | 285 | | 0.686826 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060054 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8427 % Double Excitation Contribution : 4.1573 % ||T1||/||T2|| : 4.8014 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 | | 0.684358 | | 3 3 | 2 2 | 286 | | -0.684358 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.015071 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013134 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.017414 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.012203 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.014076 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008293 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009577 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013536 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013624 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.009059 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014863 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015926 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010209 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010392 | | 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.008507 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.015071 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013134 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.017414 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.012203 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.014076 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008293 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009577 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013536 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013624 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.009059 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014863 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015926 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010209 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010392 | | 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.008507 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034537 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014599 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011683 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.027550 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018844 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012082 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022877 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008313 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011140 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.023900 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.023900 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010504 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010504 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034537 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014599 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011683 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.027550 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018844 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012082 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022877 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008313 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011140 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008575 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032803 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013337 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009306 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.010712 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010375 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011487 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.013810 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.011242 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014105 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018944 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.011581 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012105 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010685 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010755 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034387 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016696 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.014520 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020146 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011377 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.009883 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011141 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009591 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.010281 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009070 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.016027 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022550 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022384 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008575 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032803 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013337 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009306 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.010712 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010375 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034387 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016696 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.014520 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020146 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011487 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013810 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.011242 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014105 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018944 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.011581 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012105 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010685 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010755 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022384 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011377 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.009883 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011141 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009591 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.010281 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009070 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.016027 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022550 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022145 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012558 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.011486 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013332 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022145 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012558 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.011486 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013332 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017581 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.009976 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.009976 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012581 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012581 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.008156 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= 0.554968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489401 13.317292 2 0.511312 13.913516 3 0.554969 15.101476 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.930049397659275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4951 % Double Excitation Contribution : 5.5049 % ||T1||/||T2|| : 4.1432 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 | | 0.892370 | | 1 1 | 4 5 | 176 | | 0.196208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054941 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048330 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051589 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9968 % Double Excitation Contribution : 4.0032 % ||T1||/||T2|| : 4.8970 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 | | -0.686826 | | 3 3 | 1 2 | 285 | | 0.686826 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060054 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8427 % Double Excitation Contribution : 4.1573 % ||T1||/||T2|| : 4.8014 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 | | 0.684358 | | 3 3 | 2 2 | 286 | | -0.684358 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.015071 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013134 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.017414 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.012203 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.014076 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008293 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009577 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013536 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013624 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.009059 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014863 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015926 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010209 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010392 | | 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | -0.008507 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.015071 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013134 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.017414 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.012203 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.014076 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008293 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009577 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013536 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013624 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.009059 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014863 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015926 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010209 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010392 | | 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | 0.008507 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034537 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014599 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011683 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.027550 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018844 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012082 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022877 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008313 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011140 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.023900 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.023900 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010504 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010504 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034537 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014599 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011683 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.027550 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018844 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012082 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022877 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008313 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011140 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008575 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032803 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013337 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009306 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.010712 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010375 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011487 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.013810 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.011242 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014105 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018944 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.011581 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012105 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010685 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010755 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034387 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016696 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.014520 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.020146 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011377 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.009883 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011141 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009591 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | 0.010281 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009070 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | 0.016027 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022550 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022384 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008575 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032803 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013337 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009306 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.010712 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010375 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034387 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016696 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.014520 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.020146 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011487 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013810 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | -0.011242 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014105 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018944 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.011581 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012105 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010685 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010755 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022384 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011377 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.009883 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011141 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009591 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | -0.010281 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009070 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | 0.016027 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022550 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022145 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012558 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.011486 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013332 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022145 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012558 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.011486 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013332 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017581 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.009976 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.009976 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012581 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012581 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.008156 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= 0.511312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489457 13.318810 2 0.511367 13.915001 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.973651548060730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5155 % Double Excitation Contribution : 5.4845 % ||T1||/||T2|| : 4.1513 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 | | 0.892475 | | 1 1 | 4 5 | 176 | | 0.196214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054812 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048230 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051361 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0085 % Double Excitation Contribution : 3.9915 % ||T1||/||T2|| : 4.9044 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 | | -0.686869 | | 3 3 | 1 2 | 285 | | 0.686869 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059919 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195968 Printed all double excitations greater than 0.039958 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489485 13.319560 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.995533602240812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5237 % Double Excitation Contribution : 5.4763 % ||T1||/||T2|| : 4.1546 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 | | 0.892526 | | 1 1 | 4 5 | 176 | | 0.196203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.054758 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048198 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051281 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046803 -------------------------- 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= 0.501684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4326654992 11.7734271334 2 0.4811968325 13.0940318886 3 0.5000411352 13.6068114509 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.052352958079894 @@ 1 2 -460.003821624831687 @@ 1 3 -459.984977322081477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.2713 % / 0.9633 % ||T1||/||T2|| : 8.9443 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 | | 0.787973 | | 1 1 | 2 5 | 174 | | -0.301917 | | 1 1 | 3 5 | 175 | | 0.341977 | | 1 1 | 4 5 | 176 | | 0.342283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005326 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012826 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005455 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012785 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019115 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011428 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011938 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007785 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005010 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005801 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007302 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004782 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006900 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004904 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006913 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007618 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005138 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004630 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005450 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009634 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004681 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007153 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005822 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007451 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010907 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008965 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005754 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009956 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005219 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005264 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006776 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009841 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005400 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009162 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018792 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004768 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008778 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008023 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004752 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008051 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008800 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017479 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019875 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011687 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007961 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009074 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005485 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004625 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004458 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005489 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006286 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005886 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009150 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007172 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009162 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018792 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004768 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008778 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008023 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004752 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008051 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008800 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017479 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019875 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011687 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007961 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009074 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005485 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004625 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004458 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005489 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006286 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005886 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009150 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007172 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005023 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008680 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005497 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005562 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004499 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006053 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004587 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005663 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006439 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006532 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006793 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005663 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005886 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006793 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011819 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005572 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004730 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004451 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011819 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004730 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004451 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005023 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005663 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005886 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006793 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008680 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005497 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005562 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004499 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006053 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004587 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005663 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006439 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006532 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006793 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011819 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004730 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004451 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011819 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005572 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004730 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.004444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0657 % Double Excitation Contribution (+/-): 0.3622 % / 0.5721 % ||T1||/||T2|| : 10.2973 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 | | 0.676175 | | 3 3 | 1 2 | 285 | | 0.676175 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7969 % Double Excitation Contribution (+/-): 0.2314 % / 0.9717 % ||T1||/||T2|| : 9.0619 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 | | 0.689698 | | 3 3 | 1 2 | 285 | | -0.689698 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021937 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= 0.500041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432665 11.773402 2 0.481196 13.094018 3 0.500041 13.606795 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.984977944095419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.2713 % / 0.9633 % ||T1||/||T2|| : 8.9443 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 | | 0.787973 | | 1 1 | 2 5 | 174 | | -0.301917 | | 1 1 | 3 5 | 175 | | 0.341977 | | 1 1 | 4 5 | 176 | | 0.342283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005326 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012826 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005455 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012785 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019115 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011428 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011938 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007785 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005010 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005801 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007302 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004782 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006900 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004904 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006913 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007618 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005138 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004630 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005450 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009634 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004681 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007153 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005822 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007451 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010907 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008965 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005754 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009956 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005219 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005264 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006776 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009841 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005400 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009162 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018792 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004768 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008778 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008023 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004752 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008051 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008800 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017479 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019875 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011687 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007961 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009074 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005485 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004625 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004458 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005489 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006286 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005886 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009150 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007172 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009162 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018792 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004768 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008778 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008023 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004752 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008051 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008800 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017479 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019875 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011687 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007961 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009074 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005485 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004625 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004458 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005489 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006286 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005886 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009150 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007172 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005023 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008680 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005497 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005562 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004499 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006053 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004587 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005663 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006439 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006532 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006793 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005663 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005886 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006793 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011819 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005572 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004730 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004451 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011819 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004730 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004451 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005023 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005663 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005886 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006793 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008680 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005497 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005562 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004499 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006053 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004587 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005663 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006439 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006532 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006793 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011819 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004730 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004451 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011819 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005572 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004730 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.004444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0657 % Double Excitation Contribution (+/-): 0.3622 % / 0.5721 % ||T1||/||T2|| : 10.2973 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 | | 0.676175 | | 3 3 | 1 2 | 285 | | 0.676175 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7969 % Double Excitation Contribution (+/-): 0.2314 % / 0.9717 % ||T1||/||T2|| : 9.0619 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 | | 0.689698 | | 3 3 | 1 2 | 285 | | -0.689698 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021937 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= 0.481196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432680 11.773833 2 0.481210 13.094379 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -460.003808876891412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7669 % Double Excitation Contribution (+/-): 0.2709 % / 0.9622 % ||T1||/||T2|| : 8.9497 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 | | 0.787999 | | 1 1 | 2 5 | 174 | | -0.301912 | | 1 1 | 3 5 | 175 | | 0.341964 | | 1 1 | 4 5 | 176 | | 0.342268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005323 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012815 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005452 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012777 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019102 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011422 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011930 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007783 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005009 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005799 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007301 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004779 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006897 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004902 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006908 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007614 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005135 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004628 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005448 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009631 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004679 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007149 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005820 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007444 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010896 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008958 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005752 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009953 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005218 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005263 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006773 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009837 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005399 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009156 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018777 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005443 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004769 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008777 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008020 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004749 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008046 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008796 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017455 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019848 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011674 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007956 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009069 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005479 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004623 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004455 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005485 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006281 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005884 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009145 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007167 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009156 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018777 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005443 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004769 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008777 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008020 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004749 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008046 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008796 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017455 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019848 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011674 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007956 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009069 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005479 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004623 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004455 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005485 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006281 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005884 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009145 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007167 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005022 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008674 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005496 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005558 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004495 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006049 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004586 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005658 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006432 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006529 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006790 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005658 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005884 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006790 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011810 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005569 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005287 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004727 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004449 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011810 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005287 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004727 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004449 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005022 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005658 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005884 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006790 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008674 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005496 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005558 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004495 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006049 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004586 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005658 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006432 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006529 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006790 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011810 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004727 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004449 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005287 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011810 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005569 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005287 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004727 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.004442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0668 % Double Excitation Contribution (+/-): 0.3617 % / 0.5715 % ||T1||/||T2|| : 10.3032 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 | | 0.676181 | | 3 3 | 1 2 | 285 | | 0.676181 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019321 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432719 11.774894 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.052299043979531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7706 % Double Excitation Contribution (+/-): 0.2699 % / 0.9595 % ||T1||/||T2|| : 8.9632 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 | | 0.788057 | | 1 1 | 2 5 | 174 | | -0.301895 | | 1 1 | 3 5 | 175 | | 0.341938 | | 1 1 | 4 5 | 176 | | 0.342246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005318 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012787 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005443 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.012757 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.019071 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011406 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011913 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007780 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.005006 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005796 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007296 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004773 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006890 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004898 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.006898 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007606 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.005129 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004624 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005442 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009621 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004675 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.007140 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005817 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.007429 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.010870 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008939 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.005747 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009947 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005216 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005260 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006765 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009828 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.005395 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009138 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018745 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.005442 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004769 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008775 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008012 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004742 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008036 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008786 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.017390 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.019779 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.011643 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007947 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009060 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.005465 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004616 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004443 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005475 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006270 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005876 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009130 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007154 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009138 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018745 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.005442 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004769 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008775 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008012 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004742 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008036 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008786 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.017390 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.019779 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.011643 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007947 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009060 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.005465 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004616 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004443 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005475 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006270 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005876 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009130 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007154 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005017 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008661 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005493 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005546 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | -0.004486 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006038 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | 0.004580 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005648 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006419 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006523 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006782 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005648 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005876 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006782 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.011781 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005561 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004436 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005286 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004720 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | 0.004442 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.011781 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004436 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005286 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004720 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | -0.004442 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005017 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005648 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005876 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006782 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008661 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005493 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005546 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | -0.004486 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006038 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | 0.004580 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005648 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006419 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006523 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006782 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.011781 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004720 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | 0.004442 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004436 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005286 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.011781 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005561 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004436 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005286 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004720 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | -0.004442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.004435 ******************************************************************************* -------------------------- 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= 0.478490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3262834839 8.8786252429 2 0.4264987904 11.6056224505 3 0.4758295119 12.9479796666 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.158734973346895 @@ 2 2 -460.058519666894085 @@ 2 3 -460.009188945394783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9542 % Double Excitation Contribution : 5.0458 % ||T1||/||T2|| : 4.3380 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 | | 0.904799 | | 1 2 | 2 2 | 160 | | -0.196319 | | 1 2 | 4 2 | 162 | | 0.247436 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045423 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071472 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194889 Printed all double excitations greater than 0.044926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2221 % Double Excitation Contribution : 4.7779 % ||T1||/||T2|| : 4.4643 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 | | -0.273662 | | 1 2 | 2 2 | 160 | | -0.530101 | | 1 2 | 3 2 | 161 | | 0.743354 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195164 Printed all double excitations greater than 0.043717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1197 % Double Excitation Contribution : 4.8803 % ||T1||/||T2|| : 4.4148 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 | | 0.781393 | | 1 2 | 3 2 | 161 | | 0.568498 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056107 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.059104 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.045370 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.068647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044183 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= 0.475830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326285 8.878671 2 0.426501 11.605674 3 0.475831 12.948017 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.009187561982287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9542 % Double Excitation Contribution : 5.0458 % ||T1||/||T2|| : 4.3380 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 | | 0.904802 | | 1 2 | 2 2 | 160 | | -0.196312 | | 1 2 | 4 2 | 162 | | 0.247435 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045423 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071473 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194889 Printed all double excitations greater than 0.044926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2221 % Double Excitation Contribution : 4.7779 % ||T1||/||T2|| : 4.4643 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 | | -0.273649 | | 1 2 | 2 2 | 160 | | -0.530109 | | 1 2 | 3 2 | 161 | | 0.743352 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195164 Printed all double excitations greater than 0.043717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1197 % Double Excitation Contribution : 4.8803 % ||T1||/||T2|| : 4.4148 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 | | 0.781387 | | 1 2 | 3 2 | 161 | | 0.568508 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056106 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.059104 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.045370 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.068646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044183 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= 0.426501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326351 8.880472 2 0.426562 11.607336 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.058456677656977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9735 % Double Excitation Contribution : 5.0265 % ||T1||/||T2|| : 4.3468 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 | | 0.904950 | | 1 2 | 2 2 | 160 | | -0.196248 | | 1 2 | 4 2 | 162 | | 0.247387 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.045236 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.071219 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194909 Printed all double excitations greater than 0.044840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2379 % Double Excitation Contribution : 4.7621 % ||T1||/||T2|| : 4.4720 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 | | -0.273617 | | 1 2 | 2 2 | 160 | | -0.530189 | | 1 2 | 3 2 | 161 | | 0.743412 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043644 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326479 8.883948 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326479 8.883946 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.158539432096177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0086 % Double Excitation Contribution : 4.9914 % ||T1||/||T2|| : 4.3628 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 | | 0.905193 | | 1 2 | 2 2 | 160 | | -0.196172 | | 1 2 | 4 2 | 162 | | 0.247350 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.044880 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.070761 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.054610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194945 Printed all double excitations greater than 0.044683 ******************************************************************************* -------------------------- 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= 0.470544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3074848898 8.3670894746 2 0.4016948751 10.9306735809 3 0.4684166649 12.7462658382 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.177533567507112 @@ 2 2 -460.083323582212415 @@ 2 3 -460.016601792414122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.2641 % / 1.0706 % ||T1||/||T2|| : 8.5978 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 | | 0.872677 | | 1 2 | 2 2 | 160 | | -0.270265 | | 1 2 | 3 2 | 161 | | 0.230207 | | 1 2 | 4 2 | 162 | | 0.299945 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033200 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7893 % Double Excitation Contribution (+/-): 0.2578 % / 0.9529 % ||T1||/||T2|| : 9.0332 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 | | -0.371976 | | 1 2 | 2 2 | 160 | | -0.465026 | | 1 2 | 3 2 | 161 | | 0.766482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006866 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005850 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005633 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007619 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005461 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011985 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006011 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006943 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.005002 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005331 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006309 | | 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004419 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010250 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004480 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012865 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009858 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005306 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009873 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004643 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006877 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006442 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011506 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004975 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006974 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005776 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016222 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005327 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012241 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006537 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004970 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005997 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004759 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008683 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005677 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005358 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018378 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008635 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008432 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005789 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005396 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004578 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009526 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005928 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007523 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005923 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008746 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004709 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006958 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004962 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006164 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006225 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007265 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005318 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008189 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018843 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007035 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008815 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014811 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019567 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006684 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008402 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007134 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008153 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006757 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012246 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010347 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005867 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004902 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013650 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011345 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007174 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005708 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004761 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007530 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019797 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005388 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009740 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005789 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007551 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009343 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006728 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015361 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006272 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007784 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005626 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005408 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004540 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013396 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005668 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005532 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004751 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005101 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005113 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005022 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005988 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006347 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006166 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007551 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009343 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006728 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015361 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007784 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005318 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008189 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008746 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007025 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004882 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004432 | | 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004419 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007174 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006272 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004761 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004759 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007421 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004881 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005789 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004412 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008523 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005407 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004794 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006896 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.004401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5880 % Double Excitation Contribution (+/-): 0.3027 % / 1.1093 % ||T1||/||T2|| : 8.3558 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 | | 0.815254 | | 1 2 | 3 2 | 161 | | 0.540727 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025329 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029073 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023766 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= 0.468417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307484 8.367055 2 0.401694 10.930643 3 0.468415 12.746222 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.016603407155628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.2641 % / 1.0706 % ||T1||/||T2|| : 8.5978 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 | | 0.872683 | | 1 2 | 2 2 | 160 | | -0.270256 | | 1 2 | 3 2 | 161 | | 0.230196 | | 1 2 | 4 2 | 162 | | 0.299943 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033201 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7893 % Double Excitation Contribution (+/-): 0.2578 % / 0.9529 % ||T1||/||T2|| : 9.0332 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 | | -0.371960 | | 1 2 | 2 2 | 160 | | -0.465035 | | 1 2 | 3 2 | 161 | | 0.766483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006866 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005850 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005632 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007619 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005462 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011985 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006011 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006943 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.005002 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005331 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006309 | | 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004419 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010249 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004480 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012865 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009857 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005306 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009873 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004643 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006877 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006442 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011506 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004975 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006974 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005776 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016222 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005327 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012240 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006537 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004970 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005997 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004759 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008683 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005677 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005358 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018378 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008635 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008432 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005789 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005396 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004578 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009526 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005928 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007523 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005923 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008746 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004709 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006958 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004963 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006164 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006225 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007265 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005318 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008189 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018843 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007035 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008815 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014811 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019567 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006684 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008402 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007133 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008153 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006757 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012246 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010347 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005867 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004902 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013650 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011345 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007174 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005708 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004761 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007530 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019797 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005388 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009740 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005789 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007551 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009343 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006728 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015361 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006272 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007784 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005626 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005407 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004540 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013396 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005668 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005532 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004751 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005101 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005113 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005022 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005988 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006347 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006166 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007551 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009343 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006728 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015361 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007784 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005318 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008189 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008746 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007025 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004882 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004432 | | 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004419 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007174 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006272 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004761 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004759 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007421 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004881 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005789 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004411 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008523 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005407 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004794 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006895 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.004401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5880 % Double Excitation Contribution (+/-): 0.3027 % / 1.1093 % ||T1||/||T2|| : 8.3558 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 | | 0.815250 | | 1 2 | 3 2 | 161 | | 0.540734 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025329 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029073 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023766 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= 0.401694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307556 8.369022 2 0.401754 10.932286 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.083264318109741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6722 % Double Excitation Contribution (+/-): 0.2624 % / 1.0654 % ||T1||/||T2|| : 8.6205 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 | | 0.872783 | | 1 2 | 2 2 | 160 | | -0.270205 | | 1 2 | 3 2 | 161 | | 0.230118 | | 1 2 | 4 2 | 162 | | 0.299876 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033039 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7954 % Double Excitation Contribution (+/-): 0.2561 % / 0.9485 % ||T1||/||T2|| : 9.0562 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 | | -0.371907 | | 1 2 | 2 2 | 160 | | -0.465088 | | 1 2 | 3 2 | 161 | | 0.766515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006097 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006848 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004720 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004582 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005832 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005620 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007611 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005453 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011968 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005999 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006940 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | 0.004988 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005319 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.006298 | | 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004409 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010167 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004459 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.012796 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.009811 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005298 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.009852 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.004631 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006868 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006403 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.011445 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004948 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006942 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005769 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.016132 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.005301 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012180 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006513 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004946 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005979 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004749 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008668 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005670 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004854 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.005357 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018317 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008619 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008425 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005786 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005394 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004570 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.009488 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005907 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007503 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005907 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008718 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004685 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006943 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004955 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | -0.006154 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | 0.006212 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | -0.007253 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005317 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008186 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018729 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.007002 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008803 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.014689 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019432 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006643 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.008352 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007118 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.008139 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.006722 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.012197 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010316 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005860 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004899 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.013618 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011331 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007163 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005706 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004757 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007492 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.019712 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005380 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009728 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005786 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007535 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009332 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006719 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.015340 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006267 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007770 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005607 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005397 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004531 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013345 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005645 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005528 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004744 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005096 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005103 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005014 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005978 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006334 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.006159 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007535 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009332 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006719 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.015340 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007770 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005317 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.008186 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008718 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007004 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004875 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004426 | | 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004409 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007163 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006267 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004757 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004749 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007402 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004876 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005786 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008500 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005389 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004788 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006875 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.004390 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307653 8.371664 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.177365466483025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6811 % Double Excitation Contribution (+/-): 0.2603 % / 1.0586 % ||T1||/||T2|| : 8.6497 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 | | 0.872894 | | 1 2 | 2 2 | 160 | | -0.270152 | | 1 2 | 3 2 | 161 | | 0.230005 | | 1 2 | 4 2 | 162 | | 0.299828 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032836 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022969 ******************************************************************************* -------------------------- 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= 0.478490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3262834839 8.8786252429 2 0.4264987904 11.6056224505 3 0.4758295119 12.9479796666 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.158734973346895 @@ 3 2 -460.058519666893972 @@ 3 3 -460.009188945394726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9542 % Double Excitation Contribution : 5.0458 % ||T1||/||T2|| : 4.3380 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 | | 0.904799 | | 1 3 | 2 2 | 182 | | -0.196319 | | 1 3 | 4 2 | 184 | | 0.247436 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071472 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045423 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194889 Printed all double excitations greater than 0.044926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2221 % Double Excitation Contribution : 4.7779 % ||T1||/||T2|| : 4.4643 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 | | -0.273662 | | 1 3 | 2 2 | 182 | | -0.530101 | | 1 3 | 3 2 | 183 | | 0.743354 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195164 Printed all double excitations greater than 0.043717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1197 % Double Excitation Contribution : 4.8803 % ||T1||/||T2|| : 4.4148 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 | | 0.781393 | | 1 3 | 3 2 | 183 | | 0.568498 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056107 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.068647 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.045370 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.059104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044183 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= 0.475830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326285 8.878671 2 0.426501 11.605674 3 0.475831 12.948017 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.009187561982060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9542 % Double Excitation Contribution : 5.0458 % ||T1||/||T2|| : 4.3380 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 | | 0.904802 | | 1 3 | 2 2 | 182 | | -0.196312 | | 1 3 | 4 2 | 184 | | 0.247435 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071473 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045423 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194889 Printed all double excitations greater than 0.044926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2221 % Double Excitation Contribution : 4.7779 % ||T1||/||T2|| : 4.4643 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 | | -0.273649 | | 1 3 | 2 2 | 182 | | -0.530109 | | 1 3 | 3 2 | 183 | | 0.743352 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195164 Printed all double excitations greater than 0.043717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1197 % Double Excitation Contribution : 4.8803 % ||T1||/||T2|| : 4.4148 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 | | 0.781387 | | 1 3 | 3 2 | 183 | | 0.568508 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056106 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.068646 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.045370 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.059104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044183 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= 0.426501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326351 8.880472 2 0.426562 11.607336 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.058456677656864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9735 % Double Excitation Contribution : 5.0265 % ||T1||/||T2|| : 4.3468 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 | | 0.904950 | | 1 3 | 2 2 | 182 | | -0.196248 | | 1 3 | 4 2 | 184 | | 0.247387 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.071219 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.045236 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194909 Printed all double excitations greater than 0.044840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2379 % Double Excitation Contribution : 4.7621 % ||T1||/||T2|| : 4.4720 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 | | -0.273617 | | 1 3 | 2 2 | 182 | | -0.530189 | | 1 3 | 3 2 | 183 | | 0.743412 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043644 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326479 8.883948 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326479 8.883946 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.158539432095893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0086 % Double Excitation Contribution : 4.9914 % ||T1||/||T2|| : 4.3628 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 | | 0.905193 | | 1 3 | 2 2 | 182 | | -0.196172 | | 1 3 | 4 2 | 184 | | 0.247350 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.070761 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.044880 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.054610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194945 Printed all double excitations greater than 0.044683 ******************************************************************************* -------------------------- 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= 0.470544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3074848898 8.3670894746 2 0.4016948751 10.9306735809 3 0.4684166649 12.7462658382 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.177533567507055 @@ 3 2 -460.083323582212472 @@ 3 3 -460.016601792413951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.2641 % / 1.0706 % ||T1||/||T2|| : 8.5978 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 | | 0.872677 | | 1 3 | 2 2 | 182 | | -0.270265 | | 1 3 | 3 2 | 183 | | 0.230207 | | 1 3 | 4 2 | 184 | | 0.299945 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033200 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7893 % Double Excitation Contribution (+/-): 0.2578 % / 0.9529 % ||T1||/||T2|| : 9.0332 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 | | -0.371976 | | 1 3 | 2 2 | 182 | | -0.465026 | | 1 3 | 3 2 | 183 | | 0.766482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006866 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007551 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009343 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006728 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015361 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007784 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005318 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008189 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005633 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005850 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007619 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005461 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011985 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006011 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006943 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007025 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004882 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004432 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.005002 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005331 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006309 | | 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004419 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018843 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007035 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008815 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011506 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006974 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005776 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013396 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005668 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005532 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013650 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011345 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007174 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005708 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004761 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016222 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005327 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012241 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006537 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004970 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005997 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004759 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008683 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005677 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005358 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004578 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007784 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004751 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005101 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004709 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006958 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004962 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005113 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005022 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005988 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006347 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006166 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007265 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010250 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004480 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012865 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009858 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005306 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005923 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019567 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008402 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008153 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009873 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004643 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006877 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006757 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012246 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010347 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005867 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004902 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019797 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009740 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005789 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018378 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008635 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008432 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005789 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005396 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009526 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005928 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007523 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007551 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009343 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006728 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015361 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006272 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005408 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004540 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006164 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005318 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008189 | | 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004419 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007174 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006272 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004761 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004759 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005789 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014811 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006442 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007530 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004412 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008746 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008523 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005626 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005407 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004794 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007421 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008746 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006896 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006684 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004975 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006225 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007134 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005388 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004881 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.004401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5880 % Double Excitation Contribution (+/-): 0.3027 % / 1.1093 % ||T1||/||T2|| : 8.3558 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 | | 0.815254 | | 1 3 | 3 2 | 183 | | 0.540727 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029073 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035514 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023766 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= 0.468417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307484 8.367055 2 0.401694 10.930643 3 0.468415 12.746222 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.016603407155344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.2641 % / 1.0706 % ||T1||/||T2|| : 8.5978 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 | | 0.872683 | | 1 3 | 2 2 | 182 | | -0.270256 | | 1 3 | 3 2 | 183 | | 0.230196 | | 1 3 | 4 2 | 184 | | 0.299943 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033201 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7893 % Double Excitation Contribution (+/-): 0.2578 % / 0.9529 % ||T1||/||T2|| : 9.0332 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 | | -0.371960 | | 1 3 | 2 2 | 182 | | -0.465035 | | 1 3 | 3 2 | 183 | | 0.766483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006110 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006866 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004726 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007551 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009343 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006728 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015361 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007784 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005318 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008189 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005632 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005850 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007619 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005462 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011985 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006011 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006943 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007025 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004882 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004432 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.005002 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005331 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006309 | | 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004419 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018843 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007035 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008815 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011506 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006974 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005776 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013396 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005668 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005532 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013650 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011345 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007174 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005708 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004761 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016222 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005327 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012240 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006537 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004970 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005997 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004759 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008683 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005677 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005358 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004578 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007784 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004751 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005101 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004709 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006958 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004963 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005113 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005022 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005988 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006347 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006166 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007265 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010249 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004480 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012865 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009857 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005306 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005923 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019567 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008402 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008153 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009873 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004643 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006877 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006757 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012246 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010347 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005867 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004902 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019797 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009740 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005789 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018378 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008635 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008432 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005789 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005396 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009526 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005928 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007523 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007551 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009343 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006728 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015361 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006272 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005407 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004540 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006164 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005318 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008189 | | 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004419 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007174 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006272 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004761 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004759 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005789 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014811 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006442 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007530 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004411 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008746 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008523 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005626 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005407 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004794 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007421 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008746 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006895 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006684 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004975 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006225 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007133 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005388 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004881 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.004401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5880 % Double Excitation Contribution (+/-): 0.3027 % / 1.1093 % ||T1||/||T2|| : 8.3558 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 | | 0.815250 | | 1 3 | 3 2 | 183 | | 0.540734 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029073 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035514 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023766 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= 0.401694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307556 8.369022 2 0.401754 10.932286 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.083264318109741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6722 % Double Excitation Contribution (+/-): 0.2624 % / 1.0654 % ||T1||/||T2|| : 8.6205 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 | | 0.872783 | | 1 3 | 2 2 | 182 | | -0.270205 | | 1 3 | 3 2 | 183 | | 0.230118 | | 1 3 | 4 2 | 184 | | 0.299876 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033039 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7954 % Double Excitation Contribution (+/-): 0.2561 % / 0.9485 % ||T1||/||T2|| : 9.0562 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 | | -0.371907 | | 1 3 | 2 2 | 182 | | -0.465088 | | 1 3 | 3 2 | 183 | | 0.766515 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.006097 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006848 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004720 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007535 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009332 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006719 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.015340 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007770 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005317 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.008186 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004582 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005620 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005832 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007611 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005453 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011968 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005999 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006940 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007004 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004875 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004426 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | 0.004988 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005319 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.006298 | | 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004409 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018729 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.007002 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008803 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.011445 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006942 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005769 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013345 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005645 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005528 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.013618 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011331 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007163 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005706 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004757 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.016132 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.005301 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012180 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006513 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004946 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005979 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004749 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008668 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005670 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004854 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.005357 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004570 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007770 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004744 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005096 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004685 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006943 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004955 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005103 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005014 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005978 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006334 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.006159 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | -0.007253 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010167 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004459 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.012796 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.009811 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005298 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005907 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019432 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.008352 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.008139 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.009852 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.004631 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006868 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.006722 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.012197 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010316 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005860 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004899 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.019712 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009728 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005786 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018317 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008619 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008425 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005786 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005394 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.009488 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005907 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007503 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007535 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009332 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006719 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.015340 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006267 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005397 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004531 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | -0.006154 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005317 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008186 | | 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004409 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007163 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006267 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004757 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004749 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005786 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.014689 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006403 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007492 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008718 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008500 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005607 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005389 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004788 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007402 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008718 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006875 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006643 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004948 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | -0.006212 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007118 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005380 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004876 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.004390 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307653 8.371664 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.177365466483025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6811 % Double Excitation Contribution (+/-): 0.2603 % / 1.0586 % ||T1||/||T2|| : 8.6497 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 | | 0.872894 | | 1 3 | 2 2 | 182 | | -0.270152 | | 1 3 | 3 2 | 183 | | 0.230005 | | 1 3 | 4 2 | 184 | | 0.299828 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032836 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022969 ******************************************************************************* -------------------------- 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= 0.551393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5113175334 13.9136578535 2 0.5147058944 14.0058598469 3 0.5502451190 14.9729313415 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.973700923931403 @@ 4 2 -459.970312562916604 @@ 4 3 -459.934773338335560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2160 % Double Excitation Contribution : 4.7840 % ||T1||/||T2|| : 4.4613 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 | | 0.684027 | | 3 2 | 1 2 | 79 | | 0.684027 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063767 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055832 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055832 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5524 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 | | 0.682772 | | 3 2 | 1 2 | 79 | | -0.682772 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053122 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053122 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053122 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6267 % Double Excitation Contribution : 4.3733 % ||T1||/||T2|| : 4.6761 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 | | 0.680699 | | 3 2 | 2 2 | 80 | | -0.680699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010209 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011201 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010209 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011201 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010919 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.013689 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011377 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.013575 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035171 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011598 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016946 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035171 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016946 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010925 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015838 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020303 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015838 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020303 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035171 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015838 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016946 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020303 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010919 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.013689 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010925 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011377 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.013575 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035171 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015838 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011598 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016946 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020303 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.011707 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011062 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008682 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010557 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016442 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.011707 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.011707 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011062 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011062 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.008682 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008682 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010557 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010557 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.011707 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011062 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.008682 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010557 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016442 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016442 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016442 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012773 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.010548 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012346 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013423 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011788 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010080 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009955 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012773 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.013945 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008387 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013492 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015726 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017867 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010385 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018137 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012962 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022490 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012655 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011788 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.037677 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010404 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014269 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016018 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018137 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012589 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009279 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009100 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022490 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012655 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011788 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012773 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008796 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014933 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013404 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017298 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022490 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012655 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020891 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010404 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011877 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018137 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009102 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018137 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008796 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.010548 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012346 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013423 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011788 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010080 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009955 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012773 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014269 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016018 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018137 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012589 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.013945 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008387 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013492 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015726 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009102 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018137 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018137 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012962 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020891 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010404 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009279 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009100 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014933 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013404 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017298 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022490 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012655 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011877 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018137 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.037677 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010404 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017867 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.008365 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= 0.550245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511318 13.913681 2 0.514707 14.005878 3 0.550246 14.972955 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 -459.934772468657627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2160 % Double Excitation Contribution : 4.7840 % ||T1||/||T2|| : 4.4613 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 | | 0.684027 | | 3 2 | 1 2 | 79 | | 0.684027 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063767 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055832 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055832 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5524 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 | | 0.682772 | | 3 2 | 1 2 | 79 | | -0.682772 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053122 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053122 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053122 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6267 % Double Excitation Contribution : 4.3733 % ||T1||/||T2|| : 4.6761 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 | | 0.680700 | | 3 2 | 2 2 | 80 | | -0.680700 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010209 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011201 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010209 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011201 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010919 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.013689 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011377 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.013575 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035171 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011598 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016946 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035171 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016946 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010925 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015838 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020303 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015838 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020303 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035171 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015838 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016946 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020303 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010919 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.013689 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010925 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011377 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.013575 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035171 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015838 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011598 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016946 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020303 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.011707 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011062 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008682 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010557 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016442 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.011707 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.011707 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011062 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011062 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.008682 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008682 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010557 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010557 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.011707 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011062 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.008682 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010557 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016442 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016442 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016442 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012773 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.010548 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012346 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013423 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011788 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010080 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009955 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012773 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.013945 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008387 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013492 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015727 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017867 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010385 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018137 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012962 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022490 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012655 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011788 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.037677 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010404 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014269 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016018 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018137 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012589 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009279 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009100 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022490 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012655 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011788 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012773 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008796 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014933 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013404 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017298 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022490 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012655 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020891 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010404 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011877 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018137 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009102 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018137 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008796 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.010548 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012346 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013423 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011788 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010080 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009955 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012773 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014269 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016018 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018137 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012589 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.013945 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008387 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013492 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015727 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009102 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018137 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018137 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012962 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020891 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010404 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009279 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009100 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014933 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013404 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017298 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022490 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012655 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011877 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018137 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.037677 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010404 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017867 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.008365 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= 0.514707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511362 13.914880 2 0.514744 14.006890 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.970274702185577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2283 % Double Excitation Contribution : 4.7717 % ||T1||/||T2|| : 4.4673 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 | | 0.684071 | | 3 2 | 1 2 | 79 | | 0.684071 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063666 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055708 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055708 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4086 % Double Excitation Contribution : 4.5914 % ||T1||/||T2|| : 4.5585 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 | | 0.682815 | | 3 2 | 1 2 | 79 | | -0.682815 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053003 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053003 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053003 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042855 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511365 13.914948 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.973653499267868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2283 % Double Excitation Contribution : 4.7717 % ||T1||/||T2|| : 4.4673 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 | | 0.684071 | | 3 2 | 1 2 | 79 | | 0.684071 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063666 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055708 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055708 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043688 ******************************************************************************* -------------------------- 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= 0.528222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5000167194 13.6061470625 2 0.5156489618 14.0315220180 3 0.5277896558 14.3618871056 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.985001737907396 @@ 4 2 -459.969369495450565 @@ 4 3 -459.957228801505210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7946 % Double Excitation Contribution (+/-): 0.2318 % / 0.9736 % ||T1||/||T2|| : 9.0532 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 | | 0.689693 | | 3 2 | 1 2 | 79 | | 0.689693 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5677 % Double Excitation Contribution (+/-): 0.2501 % / 1.1822 % ||T1||/||T2|| : 8.2957 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 | | 0.694206 | | 3 2 | 1 2 | 79 | | -0.694206 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031045 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9747 % Double Excitation Contribution (+/-): 0.1791 % / 0.8462 % ||T1||/||T2|| : 9.8250 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 | | 0.684387 | | 3 2 | 2 2 | 80 | | 0.684387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005532 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005672 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005532 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005672 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004787 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004757 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009063 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005874 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005351 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017646 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008604 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005000 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006254 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007456 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009647 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005351 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017646 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007456 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008604 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009647 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004787 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004757 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009063 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005000 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006254 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005874 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005612 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005133 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.006991 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006036 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004285 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006054 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.006991 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006077 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006036 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004285 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006054 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008576 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004182 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005133 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007093 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008576 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004823 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004182 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005612 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.006026 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004880 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007773 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006046 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007077 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006440 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006105 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004998 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005090 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.004173 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006453 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006903 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004188 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004641 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006540 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004209 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007740 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006334 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005228 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004478 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004432 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018249 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004093 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004978 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007296 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006123 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004378 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004392 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004921 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004729 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004119 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004072 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006615 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007561 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006830 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008677 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006747 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011695 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006344 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010557 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004633 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004625 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005990 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009254 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004518 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004072 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004432 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.006026 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004880 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007773 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006046 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007077 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006440 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006105 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004998 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005090 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.004173 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006453 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004978 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007296 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006123 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004378 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006903 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004188 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004641 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006540 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004209 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007740 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004518 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004478 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006615 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010557 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004633 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004392 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004921 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004729 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007561 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006830 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008677 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006747 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011695 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006344 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005990 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009254 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018249 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004093 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004625 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006334 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005228 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.004050 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= 0.527790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500017 13.606142 2 0.515649 14.031517 3 0.527790 14.361887 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 -459.957228805845489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7946 % Double Excitation Contribution (+/-): 0.2318 % / 0.9736 % ||T1||/||T2|| : 9.0532 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 | | 0.689693 | | 3 2 | 1 2 | 79 | | 0.689693 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5677 % Double Excitation Contribution (+/-): 0.2501 % / 1.1822 % ||T1||/||T2|| : 8.2957 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 | | 0.694206 | | 3 2 | 1 2 | 79 | | -0.694206 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031045 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9747 % Double Excitation Contribution (+/-): 0.1791 % / 0.8462 % ||T1||/||T2|| : 9.8250 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 | | 0.684388 | | 3 2 | 2 2 | 80 | | 0.684388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005532 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005672 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005532 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005672 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004788 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004757 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009063 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005874 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005351 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017646 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008604 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005000 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006254 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007456 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009647 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005351 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017646 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007456 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008604 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009647 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004788 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004757 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009063 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005000 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006254 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005874 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005612 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005133 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.006991 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006036 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004285 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006053 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.006991 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006077 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006036 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004285 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006053 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008576 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004182 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005133 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007093 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008576 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004823 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004182 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005612 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.006026 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.004880 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007773 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006046 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007077 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006440 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006105 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004998 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005090 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.004173 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006453 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.006903 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004188 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004641 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006540 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004209 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007740 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006334 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005228 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004478 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004432 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018249 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004093 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004978 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007296 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006123 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004378 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004392 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004921 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004729 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004119 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004071 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006615 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007561 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006830 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008677 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006747 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011695 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006344 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010557 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004633 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004625 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005990 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009254 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004518 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004071 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004432 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.006026 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.004880 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007773 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006046 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007077 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006440 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.006105 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004998 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005090 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.004173 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006453 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004978 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007296 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006123 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004378 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.006903 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004188 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004641 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006540 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004209 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007740 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004518 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004478 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006615 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010557 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004633 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004392 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004921 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004729 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007561 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006830 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008677 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006747 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011695 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006344 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005990 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009254 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018249 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004093 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004625 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006334 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005228 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.004050 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= 0.515649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500012 13.606012 2 0.515662 14.031886 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.969356135176440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7946 % Double Excitation Contribution (+/-): 0.2318 % / 0.9736 % ||T1||/||T2|| : 9.0532 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 | | 0.689693 | | 3 2 | 1 2 | 79 | | 0.689693 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025452 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5689 % Double Excitation Contribution (+/-): 0.2499 % / 1.1812 % ||T1||/||T2|| : 8.2993 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 | | 0.694211 | | 3 2 | 1 2 | 79 | | -0.694211 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031030 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023926 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500044 13.606876 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.984974934494062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7969 % Double Excitation Contribution (+/-): 0.2313 % / 0.9718 % ||T1||/||T2|| : 9.0618 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 | | 0.689703 | | 3 2 | 1 2 | 79 | | 0.689703 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025412 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021937 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1034257085 Total MP2 energy: -460.4590069783 Total CC2 energy: -460.4601935482 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4953016 | 13.47784 | 108706.145 | 96.73 | | ^1A1 | 2 | 0.5165910 | 14.05716 | 113378.624 | 97.51 | | ^1A1 | 3 | 0.5609517 | 15.26427 | 123114.666 | 97.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4372920 | 11.89932 | 95974.490 | 99.23 | | ^3A1 | 2 | 0.4836262 | 13.16014 | 106143.688 | 99.36 | | ^3A1 | 3 | 0.5039038 | 13.71192 | 110594.099 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3307719 | 9.00076 | 72596.041 | 96.77 | | ^1B1 | 2 | 0.4317867 | 11.74951 | 94766.228 | 96.97 | | ^1B1 | 3 | 0.4805957 | 13.07767 | 105478.568 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3109295 | 8.46082 | 68241.127 | 99.10 | | ^3B1 | 2 | 0.4052751 | 11.02810 | 88947.605 | 99.18 | | ^3B1 | 3 | 0.4722992 | 12.85191 | 103657.686 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3307719 | 9.00076 | 72596.041 | 96.77 | | ^1B2 | 2 | 0.4317867 | 11.74951 | 94766.228 | 96.97 | | ^1B2 | 3 | 0.4805957 | 13.07767 | 105478.568 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3109295 | 8.46082 | 68241.127 | 99.10 | | ^3B2 | 2 | 0.4052751 | 11.02810 | 88947.605 | 99.18 | | ^3B2 | 3 | 0.4722992 | 12.85191 | 103657.686 | 99.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5165910 | 14.05716 | 113378.617 | 97.00 | | ^1A2 | 2 | 0.5200060 | 14.15008 | 114128.120 | 97.16 | | ^1A2 | 3 | 0.5572461 | 15.16344 | 122301.388 | 97.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5039035 | 13.71191 | 110594.044 | 99.19 | | ^3A2 | 2 | 0.5211615 | 14.18152 | 114381.720 | 99.07 | | ^3A2 | 3 | 0.5323514 | 14.48602 | 116837.621 | 99.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9648919011 2 ^1A1 -459.9436025216 3 ^1A1 -459.8992418522 1 ^3A1 -460.0229015923 2 ^3A1 -459.9765673161 3 ^3A1 -459.9562897505 1 ^1B1 -460.1294216430 2 ^1B1 -460.0284068385 3 ^1B1 -459.9795978252 1 ^3B1 -460.1492640904 2 ^3B1 -460.0549184381 3 ^3B1 -459.9878943767 1 ^1B2 -460.1294216430 2 ^1B2 -460.0284068385 3 ^1B2 -459.9795978252 1 ^3B2 -460.1492640904 2 ^3B2 -460.0549184381 3 ^3B2 -459.9878943767 1 ^1A2 -459.9436025529 2 ^1A2 -459.9401875689 3 ^1A2 -459.9029474157 1 ^3A2 -459.9562900006 2 ^3A2 -459.9390320782 3 ^3A2 -459.9278421718 Total SCF energy: -460.1034257085 Total RSTAR energy: -460.4601935482 Total CCSD energy: -460.4739016147 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4919954 | 13.38787 | 107980.498 | 95.59 | | ^1A1 | 2 | 0.5135340 | 13.97397 | 112707.680 | 96.66 | | ^1A1 | 3 | 0.5560948 | 15.13211 | 122048.703 | 96.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4335678 | 11.79798 | 95157.135 | 98.99 | | ^3A1 | 2 | 0.4820751 | 13.11793 | 105803.244 | 99.22 | | ^3A1 | 3 | 0.5016836 | 13.65151 | 110106.821 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3290515 | 8.95395 | 72218.454 | 95.87 | | ^1B1 | 2 | 0.4286271 | 11.66354 | 94072.768 | 96.00 | | ^1B1 | 3 | 0.4784904 | 13.02039 | 105016.513 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3092596 | 8.41538 | 67874.636 | 98.92 | | ^3B1 | 2 | 0.4029883 | 10.96587 | 88445.707 | 99.01 | | ^3B1 | 3 | 0.4705441 | 12.80416 | 103272.488 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3290515 | 8.95395 | 72218.454 | 95.87 | | ^1B2 | 2 | 0.4286271 | 11.66354 | 94072.768 | 96.00 | | ^1B2 | 3 | 0.4784904 | 13.02039 | 105016.513 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3092596 | 8.41538 | 67874.636 | 98.92 | | ^3B2 | 2 | 0.4029883 | 10.96587 | 88445.707 | 99.01 | | ^3B2 | 3 | 0.4705441 | 12.80416 | 103272.488 | 98.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5135338 | 13.97397 | 112707.646 | 96.03 | | ^1A2 | 2 | 0.5168857 | 14.06518 | 113443.308 | 96.23 | | ^1A2 | 3 | 0.5513929 | 15.00416 | 121016.746 | 96.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5016827 | 13.65148 | 110106.622 | 99.01 | | ^3A2 | 2 | 0.5174563 | 14.08070 | 113568.528 | 98.83 | | ^3A2 | 3 | 0.5282218 | 14.37365 | 115931.285 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9819062587 2 ^1A1 -459.9603676331 3 ^1A1 -459.9178068010 1 ^3A1 -460.0403338034 2 ^3A1 -459.9918265608 3 ^3A1 -459.9722180195 1 ^1B1 -460.1448501259 2 ^1B1 -460.0452745429 3 ^1B1 -459.9954111695 1 ^3B1 -460.1646420149 2 ^3B1 -460.0709133173 3 ^3B1 -460.0033575322 1 ^1B2 -460.1448501259 2 ^1B2 -460.0452745429 3 ^1B2 -459.9954111695 1 ^3B2 -460.1646420149 2 ^3B2 -460.0709133173 3 ^3B2 -460.0033575322 1 ^1A2 -459.9603677902 2 ^1A2 -459.9570158682 3 ^1A2 -459.9225087446 1 ^3A2 -459.9722189275 2 ^3A2 -459.9564453202 3 ^3A2 -459.9456798082 Total SCF energy: -460.1034257085 Total RSTAR energy: -460.4739016147 Total CC3 energy: -460.4850184573 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4894849 | 13.31956 | 107429.507 | 94.52 | | ^1A1 | 2 | 0.5113669 | 13.91500 | 112232.063 | 96.01 | | ^1A1 | 3 | 0.5549691 | 15.10148 | 121801.629 | 95.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4327194 | 11.77489 | 94970.933 | 98.77 | | ^3A1 | 2 | 0.4812096 | 13.09438 | 105613.294 | 99.07 | | ^3A1 | 3 | 0.5000405 | 13.60679 | 109746.206 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3264790 | 8.88395 | 71653.863 | 95.01 | | ^1B1 | 2 | 0.4265618 | 11.60734 | 93619.488 | 95.24 | | ^1B1 | 3 | 0.4758309 | 12.94802 | 104432.809 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3076530 | 8.37166 | 67522.026 | 98.68 | | ^3B1 | 2 | 0.4017541 | 10.93229 | 88174.841 | 98.80 | | ^3B1 | 3 | 0.4684151 | 12.74622 | 102805.220 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3264790 | 8.88395 | 71653.863 | 95.01 | | ^1B2 | 2 | 0.4265618 | 11.60734 | 93619.488 | 95.24 | | ^1B2 | 3 | 0.4758309 | 12.94802 | 104432.809 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3076530 | 8.37166 | 67522.026 | 98.68 | | ^3B2 | 2 | 0.4017541 | 10.93229 | 88174.841 | 98.80 | | ^3B2 | 3 | 0.4684151 | 12.74622 | 102805.220 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5113650 | 13.91495 | 112231.635 | 95.23 | | ^1A2 | 2 | 0.5147438 | 14.00689 | 112973.195 | 95.41 | | ^1A2 | 3 | 0.5502460 | 14.97296 | 120765.034 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5000435 | 13.60688 | 109746.867 | 98.80 | | ^3A2 | 2 | 0.5156623 | 14.03189 | 113174.797 | 98.57 | | ^3A2 | 3 | 0.5277897 | 14.36189 | 115836.438 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9955336022 2 ^1A1 -459.9736515481 3 ^1A1 -459.9300493977 1 ^3A1 -460.0522990440 2 ^3A1 -460.0038088769 3 ^3A1 -459.9849779441 1 ^1B1 -460.1585394321 2 ^1B1 -460.0584566777 3 ^1B1 -460.0091875620 1 ^3B1 -460.1773654665 2 ^3B1 -460.0832643181 3 ^3B1 -460.0166034072 1 ^1B2 -460.1585394321 2 ^1B2 -460.0584566777 3 ^1B2 -460.0091875620 1 ^3B2 -460.1773654665 2 ^3B2 -460.0832643181 3 ^3B2 -460.0166034072 1 ^1A2 -459.9736534993 2 ^1A2 -459.9702747022 3 ^1A2 -459.9347724687 1 ^3A2 -459.9849749345 2 ^3A2 -459.9693561352 3 ^3A2 -459.9572288058 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 41387.461 10819.112 Date and time (Linux) : Wed Jan 22 22:14:55 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 29 minutes 51 seconds Total wall time used in DALTON: 3 hours 0 minutes 20 seconds Date and time (Linux) : Wed Jan 22 22:14:55 2020 Host name : nazare070.cluster