************************************************************************ *************** 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 2.300 ******************************************************************* *********** 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 0.06443056 Isotope 1 1 : 0.00000000 0.00000000 -2.23556944 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 -2.2355694403 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.451120 0.000000 1.000000 0.000000 IC 1.451120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 348268.19 MHz ( 11.616976 cm-1) @ Nuclear repulsion energy : 7.391304347826 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 -1.14024993 -2.89822604 -9.66744146 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 1.89 seconds Total CPU time used in HERMIT: 2.22 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 -104.884373 -10.689213 -8.073058 -2.504911 -0.694793 -0.278005 -0.222224 -0.110989 -0.018582 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 -460.006202609 1.62D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003506 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.102338769 3.15D-01 -9.61D-02 5 2 2 0 Virial theorem: -V/T = 1.998863 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.108972451 8.91D-02 -6.63D-03 5 2 2 0 Virial theorem: -V/T = 2.000084 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.109708036 2.43D-02 -7.36D-04 5 2 2 0 Virial theorem: -V/T = 1.999753 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.109806226 5.20D-03 -9.82D-05 5 2 2 0 Virial theorem: -V/T = 1.999789 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.109811007 1.07D-03 -4.78D-06 5 2 2 0 Virial theorem: -V/T = 1.999792 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.109811193 3.00D-04 -1.86D-07 5 2 2 0 Virial theorem: -V/T = 1.999794 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 8 -460.109811208 7.85D-05 -1.50D-08 5 2 2 0 Virial theorem: -V/T = 1.999793 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 9 -460.109811209 8.25D-06 -7.95D-10 5 2 2 0 Virial theorem: -V/T = 1.999793 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 10 -460.109811209 8.07D-07 -6.71D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.109811208963 8.07D-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 -104.84533992 -10.57228187 -8.03970436 -1.12839609 -0.63762052 0.10829774 0.24658190 0.26335990 0.41862723 0.51552793 0.71093175 0.93951424 1.07075891 1.08326552 1.47382975 1.51025628 1.54858475 1.57693250 2.17733457 2.26446056 2.36996271 2.43835836 2.66358186 3.15423864 3.93729282 2 B1 -8.03760690 -0.47825129 0.29918517 0.43762141 0.81158541 1.14031807 1.39754320 1.55566271 1.77301111 2.09571182 2.31363781 3.04939771 3.89651809 3.96164598 4.29478111 4.36527819 4.58997641 5.04761636 6.13113980 6.19142729 8.35006238 8.68002610 3 B2 -8.03760690 -0.47825129 0.29918517 0.43762141 0.81158541 1.14031807 1.39754320 1.55566271 1.77301111 2.09571182 2.31363781 3.04939771 3.89651809 3.96164598 4.29478111 4.36527819 4.58997641 5.04761636 6.13113980 6.19142729 8.35006238 8.68002610 4 A2 0.51552793 1.47382975 1.51025628 2.36996271 3.93729282 4.00845585 4.10515530 4.34101953 6.91162755 8.23718101 8.71120320 E(LUMO) : 0.10829774 au (symmetry 1) - E(HOMO) : -0.47825129 au (symmetry 2) ------------------------------------------ gap : 0.58654903 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.363 0.369 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.109811208963 @ Nuclear repulsion: 7.391304347826 @ Electronic energy: -467.501115556789 @ Final gradient norm: 0.000000806602 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 -0.0011 -0.0029 0.4430 0.6985 -0.3275 -0.1315 2 H :s 0.0002 0.0003 0.0011 -0.0226 -0.0299 -0.1243 0.3304 3 H :s 0.0002 0.0002 0.0035 -0.1503 -0.1322 0.1345 -1.6963 4 H :s 0.0000 0.0006 0.0008 -0.1209 -0.1591 -2.5873 0.6933 5 H :pz -0.0001 -0.0001 -0.0004 0.0052 0.0046 -0.0527 -0.0174 6 H :pz 0.0006 0.0002 0.0015 0.0119 0.0138 0.2022 0.1483 7 H :pz 0.0001 -0.0002 0.0010 0.0104 0.0076 -0.3766 0.0814 10 H :dzz -0.0000 -0.0001 -0.0001 0.0020 0.0019 -0.0034 0.0113 11 H :dxx 0.0000 0.0000 -0.0000 0.0017 -0.0012 -0.0476 0.1101 12 H :dyy 0.0000 0.0000 -0.0000 0.0017 -0.0012 -0.0476 0.1101 13 H :dzz 0.0001 -0.0001 0.0003 0.0037 0.0017 -0.0779 0.1804 14 H :fxxz -0.0001 -0.0000 -0.0001 0.0000 -0.0002 -0.0225 -0.0045 15 H :fyyz -0.0001 -0.0000 -0.0001 0.0000 -0.0002 -0.0225 -0.0045 16 H :fzzz -0.0000 -0.0001 -0.0001 0.0005 0.0005 -0.0261 0.0003 17 Cl :s 1.0002 -0.0001 -0.0000 -0.0000 -0.0003 0.0004 -0.0036 18 Cl :s 0.0023 -1.0042 0.0017 -0.0059 -0.0097 0.0157 -0.0582 19 Cl :s 0.0059 -0.0133 -0.0076 0.9126 -0.3252 0.2823 0.0092 20 Cl :s 0.0012 0.0095 -0.0006 0.0235 0.0307 -0.2487 1.2090 21 Cl :s -0.0037 -0.0167 -0.0004 -0.0461 -0.0173 -0.5254 -0.8305 22 Cl :s -0.0015 0.0010 0.0018 -0.0486 -0.1974 3.5344 -2.5500 23 Cl :pz -0.0030 -0.0045 0.9889 0.0095 0.0160 0.1536 0.3780 24 Cl :pz -0.0101 -0.0254 -0.0354 -0.1027 -0.7549 0.2422 1.3594 25 Cl :pz 0.0059 0.0168 0.0224 -0.0063 -0.0145 -0.6792 -2.2995 26 Cl :pz 0.0060 0.0145 0.0255 0.0215 0.0347 0.7802 5.0466 27 Cl :pz 0.0023 0.0059 0.0075 0.0210 0.0689 -1.3360 -2.0413 28 Cl :dxx -0.0006 0.0030 0.0010 -0.0039 -0.0128 0.0041 0.0647 29 Cl :dyy -0.0006 0.0030 0.0010 -0.0039 -0.0128 0.0041 0.0647 30 Cl :dzz -0.0006 0.0007 -0.0008 0.0108 0.0288 -0.0249 -0.0263 31 Cl :dxx -0.0000 -0.0024 -0.0003 0.0077 0.0181 -0.0531 0.1333 32 Cl :dyy -0.0000 -0.0024 -0.0003 0.0077 0.0181 -0.0531 0.1333 33 Cl :dzz 0.0001 0.0041 0.0040 -0.0033 -0.0186 0.0215 0.1807 34 Cl :dxx -0.0000 0.0014 0.0002 0.0051 0.0073 -0.3150 0.5266 35 Cl :dyy -0.0000 0.0014 0.0002 0.0051 0.0073 -0.3150 0.5266 36 Cl :dzz -0.0001 0.0012 -0.0004 0.0094 0.0393 -0.1348 0.4614 37 Cl :fxxz -0.0003 -0.0009 -0.0015 0.0010 0.0023 -0.0031 -0.0291 38 Cl :fyyz -0.0003 -0.0009 -0.0015 0.0010 0.0023 -0.0031 -0.0291 40 Cl :fxxz -0.0001 -0.0003 -0.0010 0.0004 0.0023 -0.1299 -0.6296 41 Cl :fyyz -0.0001 -0.0003 -0.0010 0.0004 0.0023 -0.1299 -0.6296 42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0024 -0.0048 -0.1682 -0.5956 43 Cl :g500 -0.0000 0.0006 0.0001 -0.0006 -0.0022 0.0012 0.0154 44 Cl :g500 -0.0000 0.0013 0.0002 -0.0012 -0.0044 0.0024 0.0309 45 Cl :g500 -0.0001 0.0006 -0.0002 0.0010 0.0022 -0.0085 0.0148 46 Cl :g500 -0.0000 0.0006 0.0001 -0.0006 -0.0022 0.0012 0.0154 47 Cl :g500 -0.0001 0.0006 -0.0002 0.0010 0.0022 -0.0085 0.0148 48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0021 0.0053 -0.0054 -0.0117 Orbital 8 9 10 11 12 13 14 1 H :s 0.1792 0.2745 0.0000 -0.5792 0.2928 2.0374 0.2048 2 H :s -0.1332 -0.1191 -0.0000 -0.3122 0.2768 1.9118 0.0812 3 H :s -0.0420 -0.9585 -0.0000 2.7918 4.8290 0.9631 -11.2638 4 H :s 0.8005 -3.8600 -0.0000 -0.3554 -0.5889 0.8967 -2.6100 5 H :pz -0.0568 -0.1499 0.0000 -0.5078 -0.0739 -0.4259 -0.2682 6 H :pz 0.1738 0.5351 -0.0000 1.7613 0.3944 2.0526 0.8534 7 H :pz -0.5139 -1.1886 -0.0000 -1.2722 2.2400 2.3155 -6.2028 8 H :dxx -0.0030 -0.0051 -0.0002 -0.0078 0.0036 0.0196 -0.0038 9 H :dyy -0.0030 -0.0051 0.0002 -0.0078 0.0036 0.0196 -0.0038 10 H :dzz -0.0035 0.0042 -0.0000 -0.0168 0.0012 0.0359 0.0293 11 H :dxx -0.0464 -0.0289 -0.0012 -0.1231 0.0255 0.4652 0.1937 12 H :dyy -0.0464 -0.0289 0.0012 -0.1231 0.0255 0.4652 0.1937 13 H :dzz -0.0764 -0.0606 -0.0000 -0.2484 0.2128 0.8937 -0.2408 14 H :fxxz -0.0211 -0.0581 0.0003 -0.1825 -0.0248 -0.1474 -0.1084 15 H :fyyz -0.0211 -0.0581 -0.0003 -0.1825 -0.0248 -0.1474 -0.1084 16 H :fzzz -0.0233 -0.0599 0.0000 -0.2019 -0.0143 -0.1209 -0.1292 17 Cl :s -0.0122 0.0070 0.0000 -0.0039 0.0274 -0.0057 0.0144 18 Cl :s -0.2095 0.1173 0.0000 -0.0723 0.5213 -0.1217 0.2853 19 Cl :s -0.3875 0.0365 0.0000 -0.2591 1.9464 -0.5380 1.1211 20 Cl :s 4.0959 -3.0947 -0.0000 1.9200 -9.9223 3.1632 -7.8027 21 Cl :s -1.0386 -0.0725 0.0000 -0.9148 8.3238 -5.4297 12.0554 22 Cl :s -12.1579 14.1105 0.0000 -4.4412 14.3108 -5.6663 15.2073 23 Cl :pz 0.1001 0.6414 -0.0000 -0.1936 -0.1866 0.8096 0.5138 24 Cl :pz 0.6924 2.7307 -0.0000 -0.5761 -0.2332 2.8285 1.2529 25 Cl :pz -0.5954 -3.0791 0.0000 1.5327 1.9248 -5.1317 -3.4185 26 Cl :pz 0.8992 4.8912 -0.0000 -3.8731 -2.0936 14.2866 1.5007 27 Cl :pz 0.1214 -3.9081 0.0000 1.4027 0.7250 -0.6433 -3.3969 28 Cl :dxx 0.0946 -0.0842 -0.0681 0.0956 -0.2767 0.0247 -0.1640 29 Cl :dyy 0.0946 -0.0842 0.0681 0.0956 -0.2767 0.0247 -0.1640 30 Cl :dzz 0.1633 -0.0621 0.0000 -0.0881 -0.2343 0.1134 -0.1224 31 Cl :dxx 0.5643 -0.4334 -0.0525 0.2289 -1.3100 0.5390 -1.0756 32 Cl :dyy 0.5643 -0.4334 0.0525 0.2289 -1.3100 0.5390 -1.0756 33 Cl :dzz 0.5302 -0.3827 -0.0000 0.4683 -1.4778 0.0827 -0.9533 34 Cl :dxx 1.9565 -1.9490 -0.4870 1.1041 -3.4158 1.2642 -2.5912 35 Cl :dyy 1.9565 -1.9490 0.4870 1.1041 -3.4158 1.2642 -2.5912 36 Cl :dzz 2.2776 -1.2076 -0.0000 0.1469 -4.9326 -1.1077 0.1032 37 Cl :fxxz -0.0056 -0.0219 -0.0005 0.0246 0.0306 -0.0487 -0.0330 38 Cl :fyyz -0.0056 -0.0219 0.0005 0.0246 0.0306 -0.0487 -0.0330 39 Cl :fzzz -0.0095 -0.0127 -0.0000 -0.0119 0.0309 -0.0089 -0.0476 40 Cl :fxxz -0.1462 -0.6799 0.0073 0.4297 0.5332 -1.5160 -0.8023 41 Cl :fyyz -0.1462 -0.6799 -0.0073 0.4297 0.5332 -1.5160 -0.8023 42 Cl :fzzz -0.1940 -0.7725 0.0000 0.4632 0.7581 -1.1355 -1.1796 43 Cl :g500 0.0284 -0.0194 0.0084 0.0158 -0.0783 0.0021 -0.0482 44 Cl :g500 0.0569 -0.0388 -0.0000 0.0317 -0.1566 0.0043 -0.0963 45 Cl :g500 0.0646 -0.0509 0.0067 0.0147 -0.1324 0.0610 -0.0950 46 Cl :g500 0.0284 -0.0194 -0.0084 0.0158 -0.0783 0.0021 -0.0482 47 Cl :g500 0.0646 -0.0509 -0.0067 0.0147 -0.1324 0.0610 -0.0950 48 Cl :g500 0.0423 -0.0257 0.0000 0.0047 -0.0746 0.0003 -0.0161 Orbital 15 11 H :dxx -0.0215 12 H :dyy 0.0215 28 Cl :dxx -0.4597 29 Cl :dyy 0.4597 31 Cl :dxx 0.8033 32 Cl :dyy -0.8033 34 Cl :dxx 0.5153 35 Cl :dyy -0.5153 40 Cl :fxxz 0.0353 41 Cl :fyyz -0.0353 43 Cl :g500 -0.1493 45 Cl :g500 -0.1496 46 Cl :g500 0.1493 47 Cl :g500 0.1496 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0068 0.0341 -0.4191 -0.7033 -0.0494 -0.7527 2 H :px 0.0000 0.0051 -0.1243 1.4962 2.5884 0.1894 2.8506 3 H :px -0.0000 -0.0251 0.0332 -0.8892 -2.3262 -0.3981 -0.2989 4 H :dxz -0.0000 -0.0011 -0.0016 -0.0025 0.0166 -0.0031 -0.0178 5 H :dxz 0.0000 -0.0036 -0.0152 -0.0055 -0.1323 -0.0903 0.1012 6 H :fxxx -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870 7 H :fxyy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870 8 H :fxzz 0.0000 -0.0019 0.0060 -0.1599 -0.2697 -0.0421 -0.2959 9 Cl :px -0.9989 0.0080 1.2157 0.0887 0.0599 3.2930 -0.0786 10 Cl :px 0.0067 -0.9455 4.6734 0.3728 0.3156 10.5754 -0.3033 11 Cl :px -0.0014 -0.0252 -5.3212 -0.3522 0.0231 -15.9782 0.1840 12 Cl :px -0.0026 0.0239 8.5091 0.5558 -0.2224 26.5755 -0.0789 13 Cl :px -0.0011 -0.0310 -3.2849 0.1050 0.5349 -4.8251 0.1428 14 Cl :dxz 0.0028 0.0068 -0.0099 0.1475 -0.0950 -0.0306 -0.7341 15 Cl :dxz -0.0076 -0.0049 0.0261 -0.0208 -0.0805 0.0503 1.2797 16 Cl :dxz 0.0001 0.0090 0.0226 0.5192 -1.4079 -0.2018 1.0474 17 Cl :fxxx -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005 18 Cl :fxyy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005 19 Cl :fxzz -0.0003 -0.0012 -0.0119 -0.0100 -0.0112 -0.0615 -0.0073 20 Cl :fxxx -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247 21 Cl :fxyy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247 22 Cl :fxzz 0.0001 -0.0075 -1.1371 -0.0596 0.1497 -3.6049 0.1144 23 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436 24 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436 25 Cl :g500 0.0008 0.0013 -0.0087 0.0081 0.0043 -0.0225 -0.2335 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.4109 2.2183 -0.4051 -0.5165 2 H :px 0.0000 1.5587 -8.5060 1.5682 2.1749 3 H :px -0.0000 -1.9519 1.5188 -0.4265 1.7746 4 H :dxz 0.0000 0.0238 -0.0299 0.0012 -0.1724 5 H :dxz 0.0000 -0.4268 0.1211 -0.0367 2.2094 6 H :fxxx -0.0003 -0.1562 0.8377 -0.1491 -0.1840 7 H :fxyy 0.0010 -0.1562 0.8377 -0.1491 -0.1840 8 H :fxzz -0.0000 -0.2010 0.8220 -0.1603 -0.1392 9 Cl :px -0.0000 0.2523 0.2234 0.9862 0.3456 10 Cl :px -0.0000 0.7616 0.9559 4.5845 1.1036 11 Cl :px 0.0000 -1.0127 -1.8082 -11.3796 -1.6012 12 Cl :px 0.0000 1.6791 4.3412 30.8726 1.3025 13 Cl :px 0.0000 0.0712 -0.7219 -2.6478 -0.5393 14 Cl :dxz -0.0000 0.4054 -0.3353 0.0875 0.4943 15 Cl :dxz 0.0000 -0.6084 0.4959 -0.1509 -0.6920 16 Cl :dxz -0.0000 -1.5110 0.1057 -0.1229 1.3255 17 Cl :fxxx 0.0217 0.0123 -0.0122 -0.1864 -0.0229 18 Cl :fxyy -0.0650 0.0123 -0.0122 -0.1864 -0.0229 19 Cl :fxzz -0.0000 -0.0432 -0.0733 -0.1670 0.0619 20 Cl :fxxx -0.2167 -0.3606 -0.7020 -4.1921 -0.2057 21 Cl :fxyy 0.6501 -0.3606 -0.7020 -4.1921 -0.2057 22 Cl :fxzz -0.0000 0.7497 -0.0955 -4.2274 -1.3748 23 Cl :g500 0.0009 0.1365 -0.0937 0.0278 0.1308 24 Cl :g500 -0.0028 0.1365 -0.0937 0.0278 0.1308 25 Cl :g500 -0.0000 0.0816 -0.0863 0.0195 0.2030 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0068 0.0341 -0.4191 -0.7033 -0.0494 -0.7527 2 H :py 0.0000 0.0051 -0.1243 1.4962 2.5884 0.1894 2.8506 3 H :py -0.0000 -0.0251 0.0332 -0.8892 -2.3262 -0.3981 -0.2989 4 H :dyz -0.0000 -0.0011 -0.0016 -0.0025 0.0166 -0.0031 -0.0178 5 H :dyz 0.0000 -0.0036 -0.0152 -0.0055 -0.1323 -0.0903 0.1012 6 H :fxxy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870 7 H :fyyy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870 8 H :fyzz 0.0000 -0.0019 0.0060 -0.1599 -0.2697 -0.0421 -0.2959 9 Cl :py -0.9989 0.0080 1.2157 0.0887 0.0599 3.2930 -0.0786 10 Cl :py 0.0067 -0.9455 4.6734 0.3728 0.3156 10.5754 -0.3033 11 Cl :py -0.0014 -0.0252 -5.3212 -0.3522 0.0231 -15.9782 0.1840 12 Cl :py -0.0026 0.0239 8.5091 0.5558 -0.2224 26.5755 -0.0789 13 Cl :py -0.0011 -0.0310 -3.2849 0.1050 0.5349 -4.8251 0.1428 14 Cl :dyz 0.0028 0.0068 -0.0099 0.1475 -0.0950 -0.0306 -0.7341 15 Cl :dyz -0.0076 -0.0049 0.0261 -0.0208 -0.0805 0.0503 1.2797 16 Cl :dyz 0.0001 0.0090 0.0226 0.5192 -1.4079 -0.2018 1.0474 17 Cl :fxxy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005 18 Cl :fyyy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005 19 Cl :fyzz -0.0003 -0.0012 -0.0119 -0.0100 -0.0112 -0.0615 -0.0073 20 Cl :fxxy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247 21 Cl :fyyy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247 22 Cl :fyzz 0.0001 -0.0075 -1.1371 -0.0596 0.1497 -3.6049 0.1144 23 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436 24 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436 25 Cl :g500 0.0008 0.0013 -0.0087 0.0081 0.0043 -0.0225 -0.2335 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.4109 2.2183 -0.4051 -0.5165 2 H :py 0.0000 1.5587 -8.5060 1.5682 2.1749 3 H :py -0.0000 -1.9519 1.5188 -0.4265 1.7746 4 H :dyz 0.0000 0.0238 -0.0299 0.0012 -0.1724 5 H :dyz 0.0000 -0.4268 0.1211 -0.0367 2.2094 6 H :fxxy 0.0010 -0.1562 0.8377 -0.1491 -0.1840 7 H :fyyy -0.0003 -0.1562 0.8377 -0.1491 -0.1840 8 H :fyzz -0.0000 -0.2010 0.8220 -0.1603 -0.1392 9 Cl :py 0.0000 0.2523 0.2234 0.9862 0.3456 10 Cl :py 0.0000 0.7616 0.9559 4.5845 1.1036 11 Cl :py -0.0000 -1.0127 -1.8082 -11.3796 -1.6012 12 Cl :py -0.0000 1.6791 4.3412 30.8726 1.3025 13 Cl :py -0.0000 0.0712 -0.7219 -2.6478 -0.5393 14 Cl :dyz -0.0000 0.4054 -0.3353 0.0875 0.4943 15 Cl :dyz 0.0000 -0.6084 0.4959 -0.1509 -0.6920 16 Cl :dyz -0.0000 -1.5110 0.1057 -0.1229 1.3255 17 Cl :fxxy -0.0650 0.0123 -0.0122 -0.1864 -0.0229 18 Cl :fyyy 0.0217 0.0123 -0.0122 -0.1864 -0.0229 19 Cl :fyzz 0.0000 -0.0432 -0.0733 -0.1670 0.0619 20 Cl :fxxy 0.6501 -0.3606 -0.7020 -4.1921 -0.2057 21 Cl :fyyy -0.2167 -0.3606 -0.7020 -4.1921 -0.2057 22 Cl :fyzz -0.0000 0.7497 -0.0955 -4.2274 -1.3748 23 Cl :g500 -0.0028 0.1365 -0.0937 0.0278 0.1308 24 Cl :g500 0.0009 0.1365 -0.0937 0.0278 0.1308 25 Cl :g500 -0.0000 0.0816 -0.0863 0.0195 0.2030 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0005 0.0051 0.0306 -0.1441 0.0000 0.0081 0.0611 2 H :dxy 0.0024 -0.0430 -0.1860 1.2142 0.0000 -0.0120 -0.3458 3 H :fxyz -0.0005 -0.0007 0.0224 0.0000 0.0000 0.0150 0.1370 4 Cl :dxy 0.1362 -0.9195 0.0855 -0.0425 0.0000 -0.3813 -0.0362 5 Cl :dxy 0.1050 1.6066 -0.1310 0.0759 -0.0000 -2.4764 0.0333 6 Cl :dxy 0.9739 1.0306 -0.0302 -0.2911 0.0000 -0.6105 0.0767 7 Cl :fxyz 0.0009 -0.0016 -0.0956 -0.0455 0.0000 -0.0102 -0.6496 8 Cl :fxyz -0.0146 0.0706 0.9682 0.6834 -0.0000 0.0053 0.2294 9 Cl :g500 -0.0168 -0.2986 0.0248 -0.0131 -0.2887 0.4335 -0.0925 10 Cl :g500 -0.0168 -0.2986 0.0248 -0.0131 0.2887 0.4335 -0.0925 11 Cl :g500 -0.0134 -0.2993 0.0238 0.0186 0.0000 0.3997 0.5347 Orbital 8 9 10 1 H :dxy 0.0124 0.1336 1.2453 2 H :dxy -0.3981 0.3296 -0.7923 3 H :fxyz -0.0336 1.1275 -0.2161 4 Cl :dxy 0.0059 -0.0348 0.3204 5 Cl :dxy -0.1432 0.3207 -1.1040 6 Cl :dxy 0.0746 -0.0142 0.1473 7 Cl :fxyz 1.0781 0.2253 0.0428 8 Cl :fxyz -0.7785 0.2409 -0.2340 9 Cl :g500 -0.0465 -0.0025 0.1029 10 Cl :g500 -0.0465 -0.0025 0.1029 11 Cl :g500 0.4309 -0.4424 0.1877 Total CPU time used in SIRIUS : 1.43 seconds Total wall time used in SIRIUS : 0.38 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 : -460.4653827993914206 Iter. 1: Coupled cluster CC2 energy : -460.4653462568368809 Iter. 2: Coupled cluster CC2 energy : -460.4665550714523761 Iter. 3: Coupled cluster CC2 energy : -460.4666408623829739 Iter. 4: Coupled cluster CC2 energy : -460.4665975668216902 Iter. 5: Coupled cluster CC2 energy : -460.4665998986852742 Iter. 6: Coupled cluster CC2 energy : -460.4666010900806441 Iter. 7: Coupled cluster CC2 energy : -460.4666008155043642 Iter. 8: Coupled cluster CC2 energy : -460.4666007582990801 Iter. 9: Coupled cluster CC2 energy : -460.4666007721925780 Iter. 10: Coupled cluster CC2 energy : -460.4666007742201828 CC2 energy converged to within 0.10D-07 is -460.466600774220 Final 2-norm of the CC vector function: 9.79973149D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1098112090 Total MP2 energy: -460.4653827994 Total CC2 energy: -460.4666007742 +--------------------------------------------+ ! 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 0.4801362352 13.0651715702 2 0.5148190679 14.0089394540 3 0.5587882413 15.2054015247 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.986464538982716 @@ 1 2 -459.951781706365409 @@ 1 3 -459.907812532969217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7846 % Double Excitation Contribution : 3.2154 % ||T1||/||T2|| : 5.4864 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 | | 0.906689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.040300 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.038633 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040099 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.038633 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.040099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9110 Printed all single excitations greater than 0.196758 Printed all double excitations greater than 0.035863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4714 % Double Excitation Contribution : 2.5286 % ||T1||/||T2|| : 6.2087 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 | | -0.691045 | | 3 3 | 1 2 | 285 | | 0.691045 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047746 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3818 % Double Excitation Contribution : 2.6182 % ||T1||/||T2|| : 6.0987 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 | | 0.688410 | | 3 3 | 2 2 | 286 | | -0.688410 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.011313 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010118 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.011884 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.012063 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.013536 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.007485 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008811 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013705 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011997 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.007690 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.013921 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013029 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.006732 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009304 | | 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.006822 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.011313 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010118 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.011884 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.012063 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.013536 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.007485 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008811 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013705 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011997 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.007690 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.013921 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013029 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.006732 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009304 | | 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.006822 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.006693 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.026248 | | 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.008071 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013494 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011201 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.021937 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.016116 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010467 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.017760 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007245 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009699 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.018698 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.018698 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009619 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009619 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.006693 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.026248 | | 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.008071 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013494 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011201 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.021937 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.016116 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010467 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.017760 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007245 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009699 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008503 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025661 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.010084 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.006478 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.007967 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.010952 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.007671 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.008242 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016493 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009245 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009771 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.007687 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008493 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.027724 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012495 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010100 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016018 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.006931 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007089 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007420 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.007589 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.012907 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017593 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018071 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008503 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025661 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.010084 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.006478 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.027724 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012495 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010100 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016018 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.007967 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.010952 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.007671 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.008242 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016493 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009245 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009771 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.007687 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008493 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018071 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.006931 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007089 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007420 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.007589 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.012907 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017593 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014658 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007887 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009160 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014658 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007887 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009160 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012359 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008770 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008770 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.006472 -------------------------- 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 0.4117762750 11.2050024281 2 0.4815756184 13.1043391786 3 0.5018659818 13.6564680537 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.054824499200038 @@ 1 2 -459.985025155815379 @@ 1 3 -459.964734792383126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2714 % Double Excitation Contribution (+/-): 0.2089 % / 0.5196 % ||T1||/||T2|| : 11.6728 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 | | 0.810848 | | 1 1 | 2 5 | 174 | | 0.310626 | | 1 1 | 3 5 | 175 | | -0.317763 | | 1 1 | 4 5 | 176 | | -0.330393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005116 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011284 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006055 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011849 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014414 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010522 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007841 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006815 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003458 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004871 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004463 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005598 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004049 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004621 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004539 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004726 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.003512 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004464 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.004280 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.005879 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005001 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004729 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005921 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007384 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007266 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004260 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.007016 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004699 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.003961 | | 1 1 1 1 | 4 2 5 5 | 176 174 | (-) 15574 | 0.003477 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.003546 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.004610 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.005391 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007793 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.004085 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.003619 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009573 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015908 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.004845 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004241 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.006823 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003506 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005906 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.003810 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005459 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.005763 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013422 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.014990 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.005909 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003722 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006776 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007302 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004374 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004344 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004535 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.003678 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005232 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008377 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006558 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003797 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003795 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009573 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015908 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.004845 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004241 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.006823 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003506 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005906 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.003810 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005459 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.005763 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013422 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.014990 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.005909 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003722 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006776 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007302 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004374 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004344 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004535 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.003678 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005232 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008377 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006558 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003797 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003795 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004242 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005787 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003639 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.003480 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004460 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003861 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005916 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004460 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005232 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005916 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.006293 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.006293 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004242 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004460 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005232 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005916 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005787 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003639 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.003480 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004460 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003861 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005916 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.006293 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.006293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.003414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3450 % Double Excitation Contribution (+/-): 0.2612 % / 0.3938 % ||T1||/||T2|| : 12.3155 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 | | 0.675235 | | 3 3 | 1 2 | 285 | | 0.675235 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1806 % Double Excitation Contribution (+/-): 0.2122 % / 0.6072 % ||T1||/||T2|| : 11.0019 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 | | 0.687134 | | 3 3 | 1 2 | 285 | | -0.687134 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018104 ******************************************************************************* -------------------------- 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 0.3166913446 8.6176098540 2 0.4304236445 11.7124231622 3 0.4785986245 13.0233310546 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.149909429617082 @@ 2 2 -460.036177129768646 @@ 2 3 -459.988002149683098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7099 % Double Excitation Contribution : 3.2901 % ||T1||/||T2|| : 5.4217 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 | | 0.916327 | | 1 2 | 2 2 | 160 | | 0.200272 | | 1 2 | 4 2 | 162 | | -0.239015 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.040705 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.037265 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.056390 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.045441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8355 % Double Excitation Contribution : 3.1645 % ||T1||/||T2|| : 5.5318 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 | | 0.271256 | | 1 2 | 2 2 | 160 | | -0.577211 | | 1 2 | 3 2 | 161 | | 0.724493 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050017 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.036296 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.036635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7953 % Double Excitation Contribution : 3.2047 % ||T1||/||T2|| : 5.4959 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 | | 0.756019 | | 1 2 | 3 2 | 161 | | 0.617173 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.044712 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050795 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.053232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035803 ******************************************************************************* -------------------------- 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 0.2957404204 8.0475062052 2 0.4059111095 11.0454031550 3 0.4701904302 12.7945324478 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.170860353847502 @@ 2 2 -460.060689664745212 @@ 2 3 -459.996410344026629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0887 % Double Excitation Contribution (+/-): 0.2318 % / 0.6795 % ||T1||/||T2|| : 10.4277 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 | | 0.882920 | | 1 2 | 2 2 | 160 | | 0.272704 | | 1 2 | 3 2 | 161 | | -0.214312 | | 1 2 | 4 2 | 162 | | -0.285717 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.026081 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.020528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1337 % Double Excitation Contribution (+/-): 0.2368 % / 0.6296 % ||T1||/||T2|| : 10.6973 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 | | 0.357424 | | 1 2 | 2 2 | 160 | | -0.509509 | | 1 2 | 3 2 | 161 | | 0.749989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004256 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005566 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004406 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004962 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005187 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003925 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006770 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005599 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.009732 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005288 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.003854 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004630 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004592 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010489 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011208 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008661 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004781 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008210 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005337 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005279 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006925 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010966 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005233 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006811 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.004141 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005790 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015434 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.005081 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012059 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004858 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005355 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005867 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005785 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004925 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.003888 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013729 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006068 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007286 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003872 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.003872 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (+) 49557 | 0.003762 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008992 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007402 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006677 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005070 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007053 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004711 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006011 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004122 | | 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004487 | | 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004193 | | 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | -0.003926 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005438 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005519 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006320 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004341 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005979 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016146 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006614 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007589 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012867 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015815 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006075 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006857 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006821 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006901 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006658 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.007660 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010941 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.009006 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005058 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.010142 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004482 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.007974 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.004661 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.003834 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007375 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015484 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005879 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008300 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003872 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006662 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004651 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008256 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006619 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012278 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004226 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005313 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005482 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.003773 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004678 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004937 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.011631 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005921 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005254 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004065 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004880 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004451 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004256 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005562 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.004887 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004833 | | 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.003867 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006662 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004651 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008256 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006619 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012278 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005313 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004341 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005979 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007053 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005731 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.003823 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.004661 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004226 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006419 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003776 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003872 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003974 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007080 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004904 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.003760 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005988 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.003723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0173 % Double Excitation Contribution (+/-): 0.2672 % / 0.7154 % ||T1||/||T2|| : 10.0382 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 | | 0.787951 | | 1 2 | 3 2 | 161 | | 0.584641 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.020834 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022835 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019826 ******************************************************************************* -------------------------- 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 0.3166913446 8.6176098540 2 0.4304236445 11.7124231622 3 0.4785986245 13.0233310546 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.149909429617082 @@ 3 2 -460.036177129768589 @@ 3 3 -459.988002149683098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7099 % Double Excitation Contribution : 3.2901 % ||T1||/||T2|| : 5.4217 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 | | 0.916327 | | 1 3 | 2 2 | 182 | | 0.200272 | | 1 3 | 4 2 | 184 | | -0.239015 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.056390 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.040705 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.037265 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.045441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8355 % Double Excitation Contribution : 3.1645 % ||T1||/||T2|| : 5.5318 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 | | 0.271256 | | 1 3 | 2 2 | 182 | | -0.577211 | | 1 3 | 3 2 | 183 | | 0.724493 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.036296 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.036635 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7953 % Double Excitation Contribution : 3.2047 % ||T1||/||T2|| : 5.4959 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 | | 0.756019 | | 1 3 | 3 2 | 183 | | 0.617173 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.044712 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.053232 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035803 ******************************************************************************* -------------------------- 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 0.2957404204 8.0475062052 2 0.4059111095 11.0454031550 3 0.4701904302 12.7945324478 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.170860353847502 @@ 3 2 -460.060689664745269 @@ 3 3 -459.996410344026685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0887 % Double Excitation Contribution (+/-): 0.2318 % / 0.6795 % ||T1||/||T2|| : 10.4277 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 | | 0.882920 | | 1 3 | 2 2 | 182 | | 0.272704 | | 1 3 | 3 2 | 183 | | -0.214312 | | 1 3 | 4 2 | 184 | | -0.285717 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.026081 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.020528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1337 % Double Excitation Contribution (+/-): 0.2368 % / 0.6296 % ||T1||/||T2|| : 10.6973 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 | | 0.357424 | | 1 3 | 2 2 | 182 | | -0.509509 | | 1 3 | 3 2 | 183 | | 0.749989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004256 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005566 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006662 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004651 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008256 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006619 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012278 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005313 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004341 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005979 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004406 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005187 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004962 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003925 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006770 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005599 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.009732 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005288 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005731 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.003823 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.003854 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004630 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004592 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016146 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006614 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007589 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010966 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006811 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005790 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.011631 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005921 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005254 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.010142 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004482 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.007974 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.004661 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.003834 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015434 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.005081 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012059 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004858 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005355 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005867 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005785 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004925 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.003888 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (+) 56311 | 0.003762 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005313 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004065 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004880 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004711 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006011 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004122 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004451 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004256 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005562 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.004887 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004833 | | 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.003867 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006320 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010489 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011208 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008661 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004781 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005070 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015815 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006857 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006901 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008210 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005337 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005279 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006658 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.007660 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010941 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.009006 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005058 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015484 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008300 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003872 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013729 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006068 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007286 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003872 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.003872 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008992 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007402 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006677 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006662 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004651 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008256 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006619 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012278 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004226 | | 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004487 | | 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004193 | | 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | -0.003926 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004678 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004937 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005438 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004341 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005979 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.004661 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004226 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003872 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012867 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006925 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007375 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003974 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007053 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007080 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005482 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004904 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.003760 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006419 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007053 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005988 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006075 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005233 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.003773 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005519 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006821 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.004141 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005879 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003776 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.003723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0173 % Double Excitation Contribution (+/-): 0.2672 % / 0.7154 % ||T1||/||T2|| : 10.0382 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 | | 0.787951 | | 1 3 | 3 2 | 183 | | 0.584641 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022835 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027839 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.020834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019826 ******************************************************************************* -------------------------- 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 0.5148190338 14.0089385264 2 0.5180988605 14.0981871520 3 0.5552692426 15.1096447005 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.951781740452816 @@ 4 2 -459.948501913713471 @@ 4 3 -459.911331531616156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9634 % Double Excitation Contribution : 3.0366 % ||T1||/||T2|| : 5.6508 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 | | 0.689237 | | 3 2 | 1 2 | 79 | | 0.689246 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050659 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044583 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044583 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1182 % Double Excitation Contribution : 2.8818 % ||T1||/||T2|| : 5.8052 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 | | 0.687009 | | 3 2 | 1 2 | 79 | | -0.687008 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041998 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041998 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041998 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3483 % Double Excitation Contribution : 2.6517 % ||T1||/||T2|| : 6.0590 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 | | 0.684817 | | 3 2 | 2 2 | 80 | | -0.684821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007840 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007840 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010386 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009240 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010386 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009240 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.007763 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011000 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.007711 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.008049 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027743 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.009287 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012523 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027743 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012524 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.007723 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010103 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015889 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010104 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015889 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027743 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010104 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012523 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015889 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.007763 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011000 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.007723 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.007711 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.008049 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027743 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010104 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.009287 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012523 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015889 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007411 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.007408 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012934 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007373 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007373 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.007411 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007411 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.007408 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.007407 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.007411 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.007408 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012934 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007373 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012934 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012933 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007373 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009098 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.011548 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.013328 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013460 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.006604 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009172 | | 4 1 1 1 | 10 38 3 4 | 32 167 | 74163 | -0.006665 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009098 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.013190 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.007353 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011692 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012706 | | 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.006710 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014779 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009635 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.006958 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.006952 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012302 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006569 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010695 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014570 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007855 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.007048 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.026666 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009557 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.008953 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013153 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012302 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008325 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008897 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.007714 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014570 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007855 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009098 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.007048 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011069 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.009996 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.011628 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014570 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007855 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017595 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009557 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011281 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012302 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009740 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008137 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012302 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.007049 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.007049 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.011548 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.013329 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013461 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.006604 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 | | 4 3 1 3 | 9 2 4 1 | 42 263 | 88285 | 0.006665 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009098 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.008953 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013153 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012302 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008325 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.013190 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.007353 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011692 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012706 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009740 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008137 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012302 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012302 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010695 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017595 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009558 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008897 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.007714 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006568 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011069 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.009996 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011628 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014570 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007855 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011281 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012302 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.026665 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009558 | | 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.006710 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014779 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009634 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.006958 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.006952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.006514 ******************************************************************************* -------------------------- 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 0.5018656186 13.6564581685 2 0.5192745783 14.1301800603 3 0.5309107986 14.4468177225 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.964735155656967 @@ 4 2 -459.947326195930145 @@ 4 3 -459.935689975598734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1806 % Double Excitation Contribution (+/-): 0.2122 % / 0.6072 % ||T1||/||T2|| : 11.0019 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 | | 0.687133 | | 3 2 | 1 2 | 79 | | 0.687132 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019398 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0567 % Double Excitation Contribution (+/-): 0.2219 % / 0.7213 % ||T1||/||T2|| : 10.2476 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 | | 0.694356 | | 3 2 | 1 2 | 79 | | -0.694350 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024333 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3217 % Double Excitation Contribution (+/-): 0.1660 % / 0.5123 % ||T1||/||T2|| : 12.1010 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 | | 0.681638 | | 3 2 | 2 2 | 80 | | 0.681635 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003741 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003741 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005071 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004482 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005071 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004482 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003767 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003409 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007952 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004702 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005424 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012881 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006065 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003955 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004964 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004423 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007210 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005424 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012881 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004423 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006066 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007210 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003767 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003410 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007952 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003956 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004964 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004702 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003346 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004848 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003465 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004682 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003464 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004081 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003761 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.003616 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004082 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004510 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003760 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006471 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003630 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004682 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006439 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006472 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003346 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003723 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.003769 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003631 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004848 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.006608 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.005313 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006949 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006331 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006874 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006320 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003933 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004478 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004342 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004470 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.003550 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006135 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.003461 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004515 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005403 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003770 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005926 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003351 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005625 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004657 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003455 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.003942 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003986 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012879 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003787 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005951 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004283 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003974 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004453 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003795 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003607 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006807 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005289 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004853 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005562 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006221 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007164 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003884 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008497 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003909 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004047 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004119 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005461 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006068 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004391 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003306 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003602 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003979 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.006609 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.005314 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006948 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006332 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006876 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006321 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003932 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004478 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004342 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004470 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005951 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004282 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.003549 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006134 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.003461 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004515 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005403 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003770 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005925 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004391 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003306 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.003942 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006808 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008498 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003910 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003974 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004453 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003795 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005289 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004853 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005562 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006221 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007164 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003885 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005461 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006068 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012880 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003788 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003352 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004046 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005624 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004119 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004657 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003294 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 : -460.4666007742201828 Iter. 1: Coupled cluster CCSD energy : -460.4758401055141235 Iter. 2: Coupled cluster CCSD energy : -460.4804174055619796 Iter. 3: Coupled cluster CCSD energy : -460.4803889891263680 Iter. 4: Coupled cluster CCSD energy : -460.4803653274415751 Iter. 5: Coupled cluster CCSD energy : -460.4803753653092713 Iter. 6: Coupled cluster CCSD energy : -460.4803751989556417 Iter. 7: Coupled cluster CCSD energy : -460.4803749202102381 Iter. 8: Coupled cluster CCSD energy : -460.4803750196207375 Iter. 9: Coupled cluster CCSD energy : -460.4803750028931972 Iter. 10: Coupled cluster CCSD energy : -460.4803749945751861 CCSD energy converged to within 0.10D-07 is -460.480374994575 Final 2-norm of the CC vector function: 2.55051959D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1098112090 Total RSTAR energy: -460.4666007742 Total CCSD energy: -460.4803749946 +--------------------------------------------+ ! 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 0.4769821831 12.9793454444 2 0.5117393815 13.9251369265 3 0.5539827370 15.0746371026 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.003392811520769 @@ 1 2 -459.968635613032404 @@ 1 3 -459.926392257559769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6240 % Double Excitation Contribution : 4.3760 % ||T1||/||T2|| : 4.6746 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 | | 0.895484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048808 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.042807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8978 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6064 % Double Excitation Contribution : 3.3936 % ||T1||/||T2|| : 5.3355 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 | | -0.686971 | | 3 3 | 1 2 | 285 | | 0.686971 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052991 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3339 % Double Excitation Contribution : 3.6661 % ||T1||/||T2|| : 5.1261 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 | | 0.683745 | | 3 3 | 2 2 | 286 | | -0.683745 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.014478 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012546 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.015071 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.012905 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.014331 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008571 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009100 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013223 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011842 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008238 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014982 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014291 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008707 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009724 | | 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.007927 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.014478 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012546 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.015071 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.012905 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.014331 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008571 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009100 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013223 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011842 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008238 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014982 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014291 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008707 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009724 | | 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.007927 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.008093 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.031513 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013785 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010791 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.023588 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018731 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012717 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.021614 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008368 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010384 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020164 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020164 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009707 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009707 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.008093 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.031513 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013785 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010791 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.023588 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018731 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012717 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.021614 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008368 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010384 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008666 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.030788 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008307 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012861 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008921 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.008722 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009519 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011367 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.013561 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.008708 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.011725 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018073 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.011813 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012070 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008681 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009335 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.031998 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016020 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011776 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019243 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.010119 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.010742 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.008549 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009139 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.008534 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.008632 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015086 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021246 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021278 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008666 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.030788 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008307 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012861 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008921 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.008722 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009519 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.031998 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016020 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011776 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019243 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011367 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.013561 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.008708 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.011725 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018073 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.011813 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012070 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008681 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009335 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021278 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.010119 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.010742 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.008549 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009139 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.008534 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.008632 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015086 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021246 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020683 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011979 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009182 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012863 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020683 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011979 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009182 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012863 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.007784 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016772 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008611 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008611 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012070 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012070 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.007784 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.007659 -------------------------- 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 0.4082444446 11.1088964325 2 0.4799083544 13.0589706176 3 0.4995722959 13.5940536844 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.072130550015515 @@ 1 2 -460.000466640157867 @@ 1 3 -459.980802698674154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0382 % Double Excitation Contribution (+/-): 0.2073 % / 0.7544 % ||T1||/||T2|| : 10.1477 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 | | 0.806232 | | 1 1 | 2 5 | 174 | | 0.313302 | | 1 1 | 3 5 | 175 | | -0.320921 | | 1 1 | 4 5 | 176 | | -0.334055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004963 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012185 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005353 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.013367 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.016799 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009740 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.010051 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008123 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004450 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004720 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005649 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005479 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005261 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006376 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004495 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005426 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006572 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004285 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004103 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004815 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005758 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008315 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006043 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005208 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006433 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008386 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007009 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.004893 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004373 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009022 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004685 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005217 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.004653 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005729 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006365 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009395 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | 0.004114 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.004815 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004077 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008283 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016812 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005982 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004478 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008483 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007291 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006593 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007237 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013798 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.015534 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008746 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006689 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007601 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004142 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.003985 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004366 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004483 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.005345 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005514 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008328 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006687 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.004006 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008283 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016812 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005982 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004478 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008483 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007291 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006593 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007237 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013798 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.015534 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008746 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006689 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007601 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004142 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.003985 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004366 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004483 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.005345 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005514 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008328 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006687 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.004006 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004727 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.007954 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005261 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004842 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004648 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004812 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004591 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006092 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006558 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004311 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004812 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005514 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006558 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008813 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004699 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005076 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008813 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005076 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004727 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004812 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005514 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006558 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.007954 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005261 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004842 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004648 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004812 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004591 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006092 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006558 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004311 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008813 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005076 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008813 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004699 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.003923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1991 % Double Excitation Contribution (+/-): 0.2873 % / 0.5135 % ||T1||/||T2|| : 11.1295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.668903 | | 3 3 | 1 2 | 285 | | 0.668903 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0010 % Double Excitation Contribution (+/-): 0.1939 % / 0.8050 % ||T1||/||T2|| : 9.9550 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 | | 0.683671 | | 3 3 | 1 2 | 285 | | -0.683671 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.038538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019990 ******************************************************************************* -------------------------- 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 0.3145127884 8.5583283243 2 0.4275193045 11.6333920532 3 0.4766170320 12.9694091784 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.165862206168697 @@ 2 2 -460.052855690028309 @@ 2 3 -460.003757962587542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6563 % Double Excitation Contribution : 4.3437 % ||T1||/||T2|| : 4.6927 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 | | 0.903819 | | 1 2 | 2 2 | 160 | | 0.213100 | | 1 2 | 4 2 | 162 | | -0.246104 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.042063 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.046450 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.042201 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.058376 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.042639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8714 % Double Excitation Contribution : 4.1286 % ||T1||/||T2|| : 4.8189 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 | | 0.289017 | | 1 2 | 2 2 | 160 | | -0.553550 | | 1 2 | 3 2 | 161 | | 0.729301 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9878 % Double Excitation Contribution : 4.0122 % ||T1||/||T2|| : 4.8912 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 | | 0.762852 | | 1 2 | 3 2 | 161 | | 0.600223 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.044863 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.054473 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.057602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040061 ******************************************************************************* -------------------------- 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 0.2938649146 7.9964710982 2 0.4037753207 10.9872853850 3 0.4685454330 12.7497697972 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.186510079933157 @@ 2 2 -460.076599673914586 @@ 2 3 -460.011829561574075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8835 % Double Excitation Contribution (+/-): 0.2032 % / 0.9133 % ||T1||/||T2|| : 9.4109 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 | | 0.874937 | | 1 2 | 2 2 | 160 | | 0.281703 | | 1 2 | 3 2 | 161 | | -0.222196 | | 1 2 | 4 2 | 162 | | -0.291437 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.027770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.2154 % / 0.8216 % ||T1||/||T2|| : 9.7692 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 | | 0.367747 | | 1 2 | 2 2 | 160 | | -0.493689 | | 1 2 | 3 2 | 161 | | 0.754846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005501 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006601 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004382 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004500 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005577 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005136 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007697 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005058 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011079 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004747 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004456 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006661 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004198 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005165 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005214 | | 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004102 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009079 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011376 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008410 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004865 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.010048 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005062 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006835 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.005393 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010367 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004834 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006482 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005802 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014519 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.006309 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.010736 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005362 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004781 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.006660 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008017 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005262 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004805 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004615 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016404 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007540 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008326 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005495 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005062 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004212 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008362 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.006219 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007059 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005575 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007956 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004222 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006673 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004534 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005494 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005466 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006178 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005529 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007912 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.004327 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016191 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005652 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008414 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012087 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015948 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005089 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006463 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006587 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007378 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.005057 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.008761 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011170 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010733 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005288 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.004915 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | 0.004146 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012674 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004168 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.010414 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006714 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004513 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004559 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006622 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017264 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005268 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009172 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005495 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006965 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004412 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009336 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006252 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014247 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.005717 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006484 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005172 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004712 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004406 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.012250 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005623 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005630 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004273 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004837 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006002 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004197 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006105 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.004678 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005970 | | 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004528 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006965 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004412 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009336 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006252 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014247 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006484 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005529 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007912 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007956 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006603 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004338 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004167 | | 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004102 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006714 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.005717 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004559 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007035 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004636 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005495 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008063 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005164 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004280 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006632 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.004073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8552 % Double Excitation Contribution (+/-): 0.2382 % / 0.9066 % ||T1||/||T2|| : 9.2925 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 | | 0.793672 | | 1 2 | 3 2 | 161 | | 0.573432 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023308 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.029903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021399 ******************************************************************************* -------------------------- 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 0.3145127884 8.5583283243 2 0.4275193045 11.6333920532 3 0.4766170320 12.9694091784 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.165862206168526 @@ 3 2 -460.052855690028082 @@ 3 3 -460.003757962587315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6563 % Double Excitation Contribution : 4.3437 % ||T1||/||T2|| : 4.6927 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 | | 0.903819 | | 1 3 | 2 2 | 182 | | 0.213100 | | 1 3 | 4 2 | 184 | | -0.246104 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.042063 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.058376 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.046450 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.042201 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.042639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8714 % Double Excitation Contribution : 4.1286 % ||T1||/||T2|| : 4.8189 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 | | 0.289017 | | 1 3 | 2 2 | 182 | | -0.553550 | | 1 3 | 3 2 | 183 | | 0.729301 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9878 % Double Excitation Contribution : 4.0122 % ||T1||/||T2|| : 4.8912 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 | | 0.762852 | | 1 3 | 3 2 | 183 | | 0.600223 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.044863 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.057602 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.054473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040061 ******************************************************************************* -------------------------- 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 0.2938649146 7.9964710982 2 0.4037753207 10.9872853850 3 0.4685454330 12.7497697972 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.186510079932987 @@ 3 2 -460.076599673914359 @@ 3 3 -460.011829561573734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8835 % Double Excitation Contribution (+/-): 0.2032 % / 0.9133 % ||T1||/||T2|| : 9.4109 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 | | 0.874937 | | 1 3 | 2 2 | 182 | | 0.281703 | | 1 3 | 3 2 | 183 | | -0.222196 | | 1 3 | 4 2 | 184 | | -0.291437 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.027770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.2154 % / 0.8216 % ||T1||/||T2|| : 9.7692 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 | | 0.367747 | | 1 3 | 2 2 | 182 | | -0.493689 | | 1 3 | 3 2 | 183 | | 0.754846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005501 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006601 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004382 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006965 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004412 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009336 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006252 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014247 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006484 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005529 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007912 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004500 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005136 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005577 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007697 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005058 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011079 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004747 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004456 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006661 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006603 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004338 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004167 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004198 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005165 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005214 | | 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004102 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016191 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005652 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008414 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010367 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006482 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005802 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.012250 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005623 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005630 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012674 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004168 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.010414 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006714 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004513 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004559 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014519 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.006309 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.010736 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005362 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004781 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.006660 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008017 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005262 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004805 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004615 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004212 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006484 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004273 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004837 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004222 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006673 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004534 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006002 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004197 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006105 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.004678 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005970 | | 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004528 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006178 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009079 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011376 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008410 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004865 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005575 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015948 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006463 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007378 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.010048 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005062 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006835 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.005057 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.008761 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011170 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010733 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005288 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.004915 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | 0.004146 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017264 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009172 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005495 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016404 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007540 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008326 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005495 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005062 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008362 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.006219 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007059 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006965 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004412 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009336 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006252 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014247 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.005717 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004712 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004406 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005494 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005529 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007912 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.004327 | | 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004102 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006714 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.005717 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004559 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005495 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012087 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.005393 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006622 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007956 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008063 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005172 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005164 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004280 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007035 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007956 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006632 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005089 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004834 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005466 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006587 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005268 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004636 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.004073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8552 % Double Excitation Contribution (+/-): 0.2382 % / 0.9066 % ||T1||/||T2|| : 9.2925 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 | | 0.793672 | | 1 3 | 3 2 | 183 | | 0.573432 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023308 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.029903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021399 ******************************************************************************* -------------------------- 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 0.5117392000 13.9251319860 2 0.5149250080 14.0118222317 3 0.5495056246 14.9528086763 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.968635794592842 @@ 4 2 -459.965449986587714 @@ 4 3 -459.930869369984862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9880 % Double Excitation Contribution : 4.0120 % ||T1||/||T2|| : 4.8913 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 | | 0.684769 | | 3 2 | 1 2 | 79 | | 0.684769 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057788 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.047859 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.047859 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1862 % Double Excitation Contribution : 3.8138 % ||T1||/||T2|| : 5.0220 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 | | 0.682078 | | 3 2 | 1 2 | 79 | | -0.682078 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045002 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045002 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045002 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1452 % Double Excitation Contribution : 3.8548 % ||T1||/||T2|| : 4.9942 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 | | 0.678607 | | 3 2 | 2 2 | 80 | | -0.678606 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007858 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007858 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009865 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010883 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009865 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010883 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010881 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013489 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008836 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.011265 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033008 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011803 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016357 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033008 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016357 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.009054 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013024 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019309 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.013024 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019309 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033008 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.013024 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016357 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019309 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010881 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013489 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.009054 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008836 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.011265 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033008 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013024 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011803 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016357 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019309 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.012274 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.010239 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009845 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015301 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.012274 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.012274 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.010239 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.010239 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009845 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009845 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.012274 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.010239 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009845 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015301 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015301 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015301 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012283 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.010930 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012172 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013386 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009602 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008548 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009352 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012283 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.014291 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008704 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011705 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014160 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015149 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009623 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017291 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011965 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021057 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012121 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009602 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008406 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.007928 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.033796 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008818 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011996 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015608 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017291 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011862 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008826 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008255 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021057 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012121 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009602 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012283 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008406 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.007938 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014542 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.012954 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015086 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021057 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012121 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017929 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008818 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011264 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017291 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017291 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008406 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.007938 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008406 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.007928 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.010930 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012172 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013386 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009602 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008548 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009352 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012283 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011996 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015608 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017291 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011862 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.014291 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008704 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011705 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014160 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017291 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017291 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011965 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017929 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008818 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008826 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008255 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014542 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.012954 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015086 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021057 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012121 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011264 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017291 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.033796 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008818 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015149 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.007853 ******************************************************************************* -------------------------- 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 0.4995713631 13.5940283019 2 0.5155367846 14.0284695195 3 0.5268379367 14.3359895111 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.980803631465278 @@ 4 2 -459.964838209998618 @@ 4 3 -459.953537057907397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0010 % Double Excitation Contribution (+/-): 0.1939 % / 0.8051 % ||T1||/||T2|| : 9.9548 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 | | 0.683673 | | 3 2 | 1 2 | 79 | | 0.683673 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021268 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8117 % Double Excitation Contribution (+/-): 0.2045 % / 0.9839 % ||T1||/||T2|| : 9.1188 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 | | 0.692223 | | 3 2 | 1 2 | 79 | | -0.692223 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027798 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0950 % Double Excitation Contribution (+/-): 0.1549 % / 0.7501 % ||T1||/||T2|| : 10.4641 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 | | 0.678311 | | 3 2 | 2 2 | 80 | | 0.678311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005366 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005481 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005366 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005481 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004605 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003932 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008576 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005782 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005123 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016482 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008261 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004220 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005918 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006093 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009155 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005123 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016482 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006093 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008261 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009155 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004605 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003932 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008576 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004220 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005918 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005782 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005288 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004772 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007121 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005484 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005619 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007121 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005108 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005484 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005619 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007963 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003952 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004772 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006026 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007963 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003940 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004030 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003952 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005288 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.006247 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.005115 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006300 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006020 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006493 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006469 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004950 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004234 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004785 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004415 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006152 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007008 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004305 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003958 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005615 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006900 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005201 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004802 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004014 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004854 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016139 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004120 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006983 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005822 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004104 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004203 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004702 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004277 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004336 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005510 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007323 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006588 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.007505 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006294 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010836 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006018 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009177 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004086 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004025 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005714 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008774 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003845 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003806 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004336 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004854 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.006247 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.005115 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006300 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006020 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006493 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006469 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004950 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004234 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004785 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004415 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006152 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004120 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006983 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005822 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004104 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007008 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004305 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003958 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005615 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006900 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003845 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003806 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004014 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005510 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009177 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004086 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004203 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004702 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004277 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007323 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006588 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.007505 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006294 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010836 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006018 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005714 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008774 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016139 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004025 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005201 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.003805 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 : -460.4803749945751861 Iter. 1: Coupled cluster CC3 energy : -460.4910935350432624 Iter. 2: Coupled cluster CC3 energy : -460.4914582763420299 Iter. 3: Coupled cluster CC3 energy : -460.4916274791447677 Iter. 4: Coupled cluster CC3 energy : -460.4916341222700567 Iter. 5: Coupled cluster CC3 energy : -460.4916301516847170 Iter. 6: Coupled cluster CC3 energy : -460.4916303192108558 Iter. 7: Coupled cluster CC3 energy : -460.4916304163565997 Iter. 8: Coupled cluster CC3 energy : -460.4916303892272254 Iter. 9: Coupled cluster CC3 energy : -460.4916303901258061 CC3 energy converged to within 0.10D-07 is -460.491630390126 Final 2-norm of the CC vector function: 2.04905443D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1098112090 Total RSTAR energy: -460.4803749946 Total CC3 energy: -460.4916303901 +--------------------------------------------+ ! 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= 0.553983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4744104897 12.9093661071 2 0.5095227830 13.8648202131 3 0.5527922437 15.0422421328 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.017219900475595 @@ 1 2 -459.982107607082241 @@ 1 3 -459.938838146382238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5712 % Double Excitation Contribution : 5.4288 % ||T1||/||T2|| : 4.1737 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 | | 0.892884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056569 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049306 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047529 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.194495 Printed all double excitations greater than 0.046600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9232 % Double Excitation Contribution : 4.0768 % ||T1||/||T2|| : 4.8507 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 | | -0.684770 | | 3 3 | 1 2 | 285 | | 0.684770 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059804 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7288 % Double Excitation Contribution : 4.2712 % ||T1||/||T2|| : 4.7342 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 | | 0.681817 | | 3 3 | 2 2 | 286 | | -0.681817 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.016080 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013963 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.016437 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015991 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016191 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009604 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009670 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015885 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013216 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008650 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.017369 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015756 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009485 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010499 | | 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.008472 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.016080 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013963 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.016437 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015991 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016191 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009604 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009670 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015885 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013216 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008650 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.017369 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015756 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009485 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010499 | | 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.008472 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009120 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.035936 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014006 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012178 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025899 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.019815 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.013117 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022371 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008564 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010561 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024177 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024177 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010536 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010536 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009120 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.035936 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014006 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012178 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025899 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.019815 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.013117 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022371 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008564 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010561 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008729 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033227 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008698 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013274 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009286 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009419 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010305 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.012521 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.014907 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009876 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.012711 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.019398 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.012458 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012433 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009819 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010430 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034690 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016711 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013145 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019985 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.012966 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012877 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.010538 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010619 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009281 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.010030 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016032 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022226 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022083 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008729 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033227 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008698 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013274 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009286 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009419 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010305 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034690 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016711 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013145 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019985 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.012521 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014907 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009876 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.012711 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.019398 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.012458 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012433 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009819 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010430 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022083 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.012966 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.012877 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.010538 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010619 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009281 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.010030 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016032 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022226 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022339 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012553 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010358 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013236 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022339 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012553 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010358 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013236 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017382 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010000 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010000 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012526 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012526 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.008267 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= 0.552792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474411 12.909383 2 0.509523 13.864833 3 0.552793 15.042265 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 -459.938837296599218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5712 % Double Excitation Contribution : 5.4288 % ||T1||/||T2|| : 4.1737 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 | | 0.892884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056569 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049306 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047529 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.194495 Printed all double excitations greater than 0.046600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9232 % Double Excitation Contribution : 4.0768 % ||T1||/||T2|| : 4.8507 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 | | -0.684770 | | 3 3 | 1 2 | 285 | | 0.684770 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059804 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7288 % Double Excitation Contribution : 4.2712 % ||T1||/||T2|| : 4.7342 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 | | 0.681817 | | 3 3 | 2 2 | 286 | | -0.681817 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.016080 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013963 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.016437 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015991 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016191 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009604 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009670 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015885 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013216 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008650 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.017369 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015756 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009485 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010499 | | 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.008472 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.016080 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013963 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.016437 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015991 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016191 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009604 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009670 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015885 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013216 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008650 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.017369 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015756 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009485 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010499 | | 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.008472 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009120 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.035936 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014006 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012178 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025899 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.019815 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.013117 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022372 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008564 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010561 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024177 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024177 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010536 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010536 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009120 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.035936 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014006 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012178 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025899 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.019815 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.013117 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022372 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008564 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010561 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008729 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033227 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008698 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013274 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009286 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009419 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010305 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.012521 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.014907 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009876 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.012711 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.019398 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.012458 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012433 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009819 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010430 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034690 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016711 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013145 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019985 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.012966 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012876 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.010538 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010619 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009281 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.010030 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016032 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022226 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022083 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008729 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033227 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008698 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013274 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009286 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009419 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010305 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034690 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016711 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013145 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019985 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.012521 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014907 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009876 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.012711 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.019398 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.012458 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012433 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009819 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010430 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022083 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.012966 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.012876 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.010538 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010619 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009281 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.010030 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016032 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022226 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022339 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012553 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010358 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013236 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022339 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012553 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010358 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013236 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017382 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010000 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010000 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012526 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012526 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.008267 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= 0.509523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474469 12.910963 2 0.509577 13.866306 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.982052987870532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5907 % Double Excitation Contribution : 5.4093 % ||T1||/||T2|| : 4.1817 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 | | 0.892990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056442 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049207 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047317 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8986 Printed all single excitations greater than 0.194516 Printed all double excitations greater than 0.046516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9354 % Double Excitation Contribution : 4.0646 % ||T1||/||T2|| : 4.8582 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 | | -0.684815 | | 3 3 | 1 2 | 285 | | 0.684815 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059668 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040322 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474515 12.912206 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.017115543816317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6062 % Double Excitation Contribution : 5.3938 % ||T1||/||T2|| : 4.1881 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 | | 0.893069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056335 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049128 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047163 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8987 Printed all single excitations greater than 0.194531 Printed all double excitations greater than 0.046449 -------------------------- 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= 0.499572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4075674390 11.0904741752 2 0.4790229046 13.0348763020 3 0.4979521106 13.5499662009 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.084062951086082 @@ 1 2 -460.012607485541366 @@ 1 3 -459.993678279481969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8291 % Double Excitation Contribution (+/-): 0.2559 % / 0.9150 % ||T1||/||T2|| : 9.1870 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 | | 0.807066 | | 1 1 | 2 5 | 174 | | 0.311851 | | 1 1 | 3 5 | 175 | | -0.318301 | | 1 1 | 4 5 | 176 | | -0.332451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005213 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013851 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005888 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014799 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018664 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010710 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011164 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008643 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004722 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004954 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005930 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005830 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005734 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006928 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004813 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005957 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007198 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004648 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004335 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005177 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006284 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009067 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006655 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005448 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006694 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009744 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008010 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005531 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004687 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009317 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004983 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005495 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005082 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005951 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006956 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010139 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005062 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009240 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018793 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008875 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007937 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007221 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008045 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016686 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018633 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010374 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007350 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008325 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004632 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004824 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004939 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006181 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005989 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009231 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007467 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009240 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018793 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008875 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007937 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007221 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008045 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016686 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018633 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010374 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007350 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008325 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004632 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004824 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004939 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006181 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005989 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009231 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007467 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004982 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008860 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005867 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004620 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005470 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005398 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005187 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006481 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007111 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005398 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005989 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007111 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010853 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005430 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010853 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004982 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005398 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005989 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007111 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008860 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005867 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004620 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005470 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005398 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005187 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006481 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007111 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010853 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010853 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005430 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.004328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.3638 % / 0.5982 % ||T1||/||T2|| : 10.1463 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 | | 0.669569 | | 3 3 | 1 2 | 285 | | 0.669569 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7771 % Double Excitation Contribution (+/-): 0.2378 % / 0.9851 % ||T1||/||T2|| : 8.9873 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 | | 0.684678 | | 3 3 | 1 2 | 285 | | -0.684678 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.045538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022117 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= 0.497952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407567 11.090453 2 0.479022 13.034861 3 0.497951 13.549948 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 -459.993678963461093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8291 % Double Excitation Contribution (+/-): 0.2559 % / 0.9150 % ||T1||/||T2|| : 9.1870 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 | | 0.807066 | | 1 1 | 2 5 | 174 | | 0.311851 | | 1 1 | 3 5 | 175 | | -0.318301 | | 1 1 | 4 5 | 176 | | -0.332451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005213 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013851 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005888 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014799 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018664 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010710 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011164 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008643 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004722 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004954 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005930 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005830 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005734 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006928 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004813 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005957 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007198 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004648 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004335 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005177 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006284 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009067 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006655 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005448 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006694 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009744 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008010 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005531 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004687 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009317 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004983 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005495 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005082 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005951 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006956 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010139 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005062 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009240 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018793 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008875 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007937 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007221 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008045 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016686 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018633 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010374 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007350 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008325 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004632 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004824 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004939 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006181 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005989 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009231 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007467 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009240 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018793 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008875 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007937 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007221 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008045 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016686 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018633 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010374 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007350 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008325 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004632 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004824 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004939 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006181 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005989 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009231 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007467 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004982 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008860 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005867 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004620 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005470 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005398 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005187 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006481 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007111 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005398 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005989 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007111 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010853 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005430 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010853 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004982 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005398 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005989 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007111 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008860 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005867 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004620 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005470 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005398 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005187 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006481 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007111 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010853 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010853 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005430 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.004328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.3638 % / 0.5982 % ||T1||/||T2|| : 10.1463 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 | | 0.669569 | | 3 3 | 1 2 | 285 | | 0.669569 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7771 % Double Excitation Contribution (+/-): 0.2378 % / 0.9851 % ||T1||/||T2|| : 8.9873 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 | | 0.684678 | | 3 3 | 1 2 | 285 | | -0.684678 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.045538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022117 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= 0.479022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407582 11.090874 2 0.479035 13.035218 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 -460.012594929105262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8304 % Double Excitation Contribution (+/-): 0.2556 % / 0.9140 % ||T1||/||T2|| : 9.1923 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 | | 0.807090 | | 1 1 | 2 5 | 174 | | 0.311845 | | 1 1 | 3 5 | 175 | | -0.318289 | | 1 1 | 4 5 | 176 | | -0.332437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005211 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013839 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005884 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014790 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018651 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010703 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011157 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008641 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004721 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004953 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005929 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005828 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005732 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006925 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004812 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005953 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007195 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004646 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004334 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005175 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006281 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009063 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006651 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005447 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006689 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009734 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008002 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005529 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004685 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009315 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004981 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005494 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005080 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005950 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006953 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010136 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005061 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009233 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018779 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008874 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007934 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007217 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008041 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016663 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018609 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010363 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007346 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008321 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004627 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004822 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004936 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006177 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005986 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009226 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007462 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009233 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018779 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008874 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007934 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007217 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008041 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016663 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018609 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010363 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007346 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008321 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004627 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004822 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004936 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006177 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005986 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009226 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007462 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004980 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008855 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005862 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004616 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005467 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005394 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005182 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006479 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007107 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005394 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005986 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007107 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010844 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005427 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010844 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004980 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005394 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005986 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007107 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008855 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005862 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004616 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005467 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005394 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005182 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006479 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007107 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010844 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010844 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005427 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.004326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.3633 % / 0.5976 % ||T1||/||T2|| : 10.1522 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 | | 0.669574 | | 3 3 | 1 2 | 285 | | 0.669574 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019605 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407639 11.092432 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.083991002981293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8360 % Double Excitation Contribution (+/-): 0.2542 % / 0.9098 % ||T1||/||T2|| : 9.2147 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 | | 0.807144 | | 1 1 | 2 5 | 174 | | 0.311828 | | 1 1 | 3 5 | 175 | | -0.318260 | | 1 1 | 4 5 | 176 | | -0.332436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005210 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013794 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005872 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014754 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018606 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010686 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011132 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008632 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004718 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004951 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005924 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005826 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005720 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006911 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004804 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005941 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007182 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004637 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004328 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005169 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006270 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009047 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006640 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005446 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006670 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009699 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007981 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005515 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004682 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009306 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004977 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005489 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005071 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005944 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006940 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010123 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005057 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004316 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009210 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018733 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006212 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004565 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008868 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007919 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007203 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008024 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016556 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018500 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010315 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007335 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008309 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004609 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004812 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004925 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006156 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005976 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009205 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007443 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009210 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018733 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006212 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004565 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008868 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007919 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007203 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008024 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016556 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018500 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010315 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007335 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008309 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004609 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004812 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004925 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006156 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005976 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009205 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007443 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004975 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008835 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005552 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005836 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004597 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005447 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005381 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005164 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006470 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007096 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004397 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005381 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005976 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007096 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010788 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005407 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005243 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010788 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005243 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004975 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005381 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005976 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007096 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008835 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005552 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005836 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004597 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005447 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005381 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005164 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006470 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007096 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004397 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010788 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005243 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010788 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005407 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.004316 ******************************************************************************* -------------------------- 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= 0.476617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3115481153 8.4776554656 2 0.4252467638 11.5715530743 3 0.4739610341 12.8971357997 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.180082274815106 @@ 2 2 -460.066383626309118 @@ 2 3 -460.017669356017109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6806 % Double Excitation Contribution : 5.3194 % ||T1||/||T2|| : 4.2189 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 | | 0.898615 | | 1 2 | 2 2 | 160 | | 0.212889 | | 1 2 | 4 2 | 162 | | -0.245777 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056780 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046319 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049005 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067736 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0182 % Double Excitation Contribution : 4.9818 % ||T1||/||T2|| : 4.3673 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 | | 0.285153 | | 1 2 | 2 2 | 160 | | -0.550335 | | 1 2 | 3 2 | 161 | | 0.727819 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0733 % Double Excitation Contribution : 4.9267 % ||T1||/||T2|| : 4.3929 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 | | 0.761942 | | 1 2 | 3 2 | 161 | | 0.593952 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.054148 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.061445 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.065885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 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= 0.473961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311550 8.477712 2 0.425248 11.571598 3 0.473962 12.897171 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 -460.017668065970327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6806 % Double Excitation Contribution : 5.3194 % ||T1||/||T2|| : 4.2189 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 | | 0.898619 | | 1 2 | 2 2 | 160 | | 0.212882 | | 1 2 | 4 2 | 162 | | -0.245776 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056781 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046319 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049005 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067736 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0182 % Double Excitation Contribution : 4.9818 % ||T1||/||T2|| : 4.3673 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 | | 0.285140 | | 1 2 | 2 2 | 160 | | -0.550343 | | 1 2 | 3 2 | 161 | | 0.727817 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0733 % Double Excitation Contribution : 4.9267 % ||T1||/||T2|| : 4.3929 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 | | 0.761934 | | 1 2 | 3 2 | 161 | | 0.593962 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.054148 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.061446 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.065885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 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= 0.425248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311621 8.479652 2 0.425308 11.573228 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.066322089081325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7007 % Double Excitation Contribution : 5.2993 % ||T1||/||T2|| : 4.2274 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 | | 0.898774 | | 1 2 | 2 2 | 160 | | 0.212811 | | 1 2 | 4 2 | 162 | | -0.245734 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056559 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046176 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.048888 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067492 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194629 Printed all double excitations greater than 0.046040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0361 % Double Excitation Contribution : 4.9639 % ||T1||/||T2|| : 4.3756 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 | | 0.285104 | | 1 2 | 2 2 | 160 | | -0.550436 | | 1 2 | 3 2 | 161 | | 0.727879 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044560 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311779 8.483942 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311779 8.483938 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 -460.179851386261078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7428 % Double Excitation Contribution : 5.2572 % ||T1||/||T2|| : 4.2452 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 | | 0.899073 | | 1 2 | 2 2 | 160 | | 0.212709 | | 1 2 | 4 2 | 162 | | -0.245691 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056067 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.045871 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.048627 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.066995 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.051529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194672 Printed all double excitations greater than 0.045857 ******************************************************************************* -------------------------- 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= 0.468545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2919738156 7.9450116749 2 0.4023650755 10.9489106617 3 0.4663998356 12.6913851214 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.199656574549181 @@ 2 2 -460.089265314639533 @@ 2 3 -460.025230554545601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6241 % Double Excitation Contribution (+/-): 0.2578 % / 1.1181 % ||T1||/||T2|| : 8.4664 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 | | 0.874793 | | 1 2 | 2 2 | 160 | | 0.279796 | | 1 2 | 3 2 | 161 | | -0.220889 | | 1 2 | 4 2 | 162 | | -0.290982 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024658 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032592 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7242 % Double Excitation Contribution (+/-): 0.2761 % / 0.9996 % ||T1||/||T2|| : 8.7969 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 | | 0.363701 | | 1 2 | 2 2 | 160 | | -0.496115 | | 1 2 | 3 2 | 161 | | 0.753945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007415 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006368 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005579 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008238 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005404 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011937 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005256 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004592 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006841 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004612 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005607 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005575 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011551 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013901 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009997 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005300 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011145 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005475 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007467 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006724 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012650 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005715 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007667 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006311 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017771 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007717 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012818 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006031 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005654 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007633 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008731 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005638 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018629 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008254 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008793 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005679 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005210 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004652 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009907 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007236 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008014 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006336 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009142 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004971 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007290 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004889 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005912 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006019 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006760 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005732 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008158 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019310 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006733 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008949 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015435 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019824 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006329 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008029 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007243 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008076 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006476 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010723 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004687 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013139 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012346 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005753 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005315 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014147 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004528 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011274 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007316 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004712 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004790 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007888 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020337 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005683 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009882 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005679 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007498 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004735 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010132 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006714 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015337 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006146 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007178 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005754 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005227 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004811 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014222 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006389 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005986 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004541 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005122 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006585 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004609 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006653 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005199 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006445 | | 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004790 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007498 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004735 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010132 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006714 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015337 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007178 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005732 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008158 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009142 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007580 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004680 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007316 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006146 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004790 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007864 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004942 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005679 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004668 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009108 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005923 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004613 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007485 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.004518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5603 % Double Excitation Contribution (+/-): 0.3100 % / 1.1297 % ||T1||/||T2|| : 8.2739 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 | | 0.793233 | | 1 2 | 3 2 | 161 | | 0.571896 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024641 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 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= 0.466400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291973 7.944979 2 0.402364 10.948870 3 0.466398 12.691337 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 -460.025232336342299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6241 % Double Excitation Contribution (+/-): 0.2578 % / 1.1181 % ||T1||/||T2|| : 8.4664 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 | | 0.874799 | | 1 2 | 2 2 | 160 | | 0.279787 | | 1 2 | 3 2 | 161 | | -0.220879 | | 1 2 | 4 2 | 162 | | -0.290981 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024658 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032593 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7243 % Double Excitation Contribution (+/-): 0.2761 % / 0.9996 % ||T1||/||T2|| : 8.7969 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 | | 0.363686 | | 1 2 | 2 2 | 160 | | -0.496126 | | 1 2 | 3 2 | 161 | | 0.753945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007415 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006368 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005579 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008238 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005404 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011937 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005256 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004592 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006841 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004611 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005607 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005575 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011551 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013901 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009996 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005300 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011145 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005475 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007467 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006725 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012650 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005715 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007667 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006311 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017770 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007717 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012818 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006031 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005654 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007633 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008731 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005638 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018629 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008254 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008793 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005679 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005210 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004652 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009907 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007235 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008014 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006336 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009142 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004971 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007290 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004889 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005913 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006019 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006760 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005732 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008158 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019310 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006733 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008949 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015434 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019824 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006329 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008028 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007243 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008076 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006476 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010724 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004687 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013139 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012346 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005753 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005315 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014147 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004528 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011274 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007316 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004712 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004790 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007888 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020337 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005683 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009882 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005679 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007498 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004735 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010132 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006714 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015337 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006146 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007178 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005754 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005227 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004811 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014223 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006389 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005987 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004541 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005122 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006585 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004609 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006653 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005199 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006445 | | 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004790 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007498 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004735 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010132 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006714 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015337 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007178 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005732 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008158 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009142 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007579 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004680 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007316 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006146 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004790 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007864 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004942 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005679 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004668 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009107 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005923 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004613 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007485 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.004518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5603 % Double Excitation Contribution (+/-): 0.3100 % / 1.1297 % ||T1||/||T2|| : 8.2740 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 | | 0.793228 | | 1 2 | 3 2 | 161 | | 0.571905 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024641 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 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= 0.402364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292047 7.947011 2 0.402421 10.950430 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.089209478129987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6310 % Double Excitation Contribution (+/-): 0.2563 % / 1.1127 % ||T1||/||T2|| : 8.4881 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 | | 0.874898 | | 1 2 | 2 2 | 160 | | 0.279729 | | 1 2 | 3 2 | 161 | | -0.220797 | | 1 2 | 4 2 | 162 | | -0.290921 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024529 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032436 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7309 % Double Excitation Contribution (+/-): 0.2743 % / 0.9948 % ||T1||/||T2|| : 8.8202 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 | | 0.363630 | | 1 2 | 2 2 | 160 | | -0.496189 | | 1 2 | 3 2 | 161 | | 0.753974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006111 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007396 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004686 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006349 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005567 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008229 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005396 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011920 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005246 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004591 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006838 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004600 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005593 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005566 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011454 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013826 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009948 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005291 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011122 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005460 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007457 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006684 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012582 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005684 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007631 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006304 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017671 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007680 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012755 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006009 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005628 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007612 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008715 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005631 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018567 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008237 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008787 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005676 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005208 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004643 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009865 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007211 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007993 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006319 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009113 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004944 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007275 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004882 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005902 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006005 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006748 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005730 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008155 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019191 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006699 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008937 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015306 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019687 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006289 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007979 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007228 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008063 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006440 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010669 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004667 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013086 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012310 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005746 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005308 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014114 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004513 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011260 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007305 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004711 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004786 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007849 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020250 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005676 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009870 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005676 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007482 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004730 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010120 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006705 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015316 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006140 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007165 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005734 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005218 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004801 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014168 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006362 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005983 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004534 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005118 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006573 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004601 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006643 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005186 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006438 | | 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004787 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007482 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004730 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010120 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006705 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015316 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007165 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005730 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008155 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009113 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007557 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004674 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007305 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006140 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004786 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007845 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004936 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005676 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004645 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009083 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005904 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004608 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007464 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.004506 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292169 7.950332 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292169 7.950333 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.199461005563649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6418 % Double Excitation Contribution (+/-): 0.2539 % / 1.1044 % ||T1||/||T2|| : 8.5220 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 | | 0.875035 | | 1 2 | 2 2 | 160 | | 0.279653 | | 1 2 | 3 2 | 161 | | -0.220660 | | 1 2 | 4 2 | 162 | | -0.290861 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024326 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032200 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023309 ******************************************************************************* -------------------------- 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= 0.476617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3115481153 8.4776554656 2 0.4252467638 11.5715530743 3 0.4739610341 12.8971357997 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.180082274815391 @@ 3 2 -460.066383626309289 @@ 3 3 -460.017669356017336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6806 % Double Excitation Contribution : 5.3194 % ||T1||/||T2|| : 4.2189 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 | | 0.898615 | | 1 3 | 2 2 | 182 | | 0.212889 | | 1 3 | 4 2 | 184 | | -0.245777 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067736 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056780 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046319 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049005 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0182 % Double Excitation Contribution : 4.9818 % ||T1||/||T2|| : 4.3673 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 | | 0.285153 | | 1 3 | 2 2 | 182 | | -0.550335 | | 1 3 | 3 2 | 183 | | 0.727819 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0733 % Double Excitation Contribution : 4.9267 % ||T1||/||T2|| : 4.3929 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 | | 0.761942 | | 1 3 | 3 2 | 183 | | 0.593952 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.054148 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.065885 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.061445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 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= 0.473961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311550 8.477712 2 0.425248 11.571598 3 0.473962 12.897171 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 -460.017668065970497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6806 % Double Excitation Contribution : 5.3194 % ||T1||/||T2|| : 4.2189 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 | | 0.898619 | | 1 3 | 2 2 | 182 | | 0.212882 | | 1 3 | 4 2 | 184 | | -0.245776 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067736 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056781 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046319 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049005 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0182 % Double Excitation Contribution : 4.9818 % ||T1||/||T2|| : 4.3673 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 | | 0.285140 | | 1 3 | 2 2 | 182 | | -0.550343 | | 1 3 | 3 2 | 183 | | 0.727817 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0733 % Double Excitation Contribution : 4.9267 % ||T1||/||T2|| : 4.3929 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 | | 0.761934 | | 1 3 | 3 2 | 183 | | 0.593962 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.054148 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.065885 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.061446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 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= 0.425248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311621 8.479652 2 0.425308 11.573228 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.066322089081439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7007 % Double Excitation Contribution : 5.2993 % ||T1||/||T2|| : 4.2274 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 | | 0.898774 | | 1 3 | 2 2 | 182 | | 0.212811 | | 1 3 | 4 2 | 184 | | -0.245734 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067492 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056559 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046176 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.048888 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194629 Printed all double excitations greater than 0.046040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0361 % Double Excitation Contribution : 4.9639 % ||T1||/||T2|| : 4.3756 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 | | 0.285104 | | 1 3 | 2 2 | 182 | | -0.550436 | | 1 3 | 3 2 | 183 | | 0.727879 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044560 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311779 8.483942 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311779 8.483938 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 -460.179851386261475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7428 % Double Excitation Contribution : 5.2572 % ||T1||/||T2|| : 4.2452 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 | | 0.899073 | | 1 3 | 2 2 | 182 | | 0.212709 | | 1 3 | 4 2 | 184 | | -0.245691 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.066995 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056067 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.045871 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.048627 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.051529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194672 Printed all double excitations greater than 0.045857 ******************************************************************************* -------------------------- 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= 0.468545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2919738156 7.9450116749 2 0.4023650755 10.9489106617 3 0.4663998356 12.6913851214 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.199656574549351 @@ 3 2 -460.089265314639704 @@ 3 3 -460.025230554545828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6241 % Double Excitation Contribution (+/-): 0.2578 % / 1.1181 % ||T1||/||T2|| : 8.4664 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 | | 0.874793 | | 1 3 | 2 2 | 182 | | 0.279796 | | 1 3 | 3 2 | 183 | | -0.220889 | | 1 3 | 4 2 | 184 | | -0.290982 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032592 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024658 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7242 % Double Excitation Contribution (+/-): 0.2761 % / 0.9996 % ||T1||/||T2|| : 8.7969 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 | | 0.363701 | | 1 3 | 2 2 | 182 | | -0.496115 | | 1 3 | 3 2 | 183 | | 0.753945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007415 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007498 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004735 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010132 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006714 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015337 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007178 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005732 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008158 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005579 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006368 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008238 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005404 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011937 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005256 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004592 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006841 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007580 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004680 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004612 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005607 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005575 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019310 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006733 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008949 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012650 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007667 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006311 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014222 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006389 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005986 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014147 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004528 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011274 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007316 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004712 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004790 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017771 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007717 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012818 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006031 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005654 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007633 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008731 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005638 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004652 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007178 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004541 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005122 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004971 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007290 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004889 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006585 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004609 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006653 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005199 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006445 | | 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004790 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006760 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011551 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013901 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009997 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005300 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006336 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019824 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008029 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008076 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011145 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005475 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007467 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006476 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010723 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004687 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013139 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012346 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005753 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005315 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020337 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009882 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005679 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018629 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008254 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008793 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005679 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005210 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009907 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007236 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008014 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007498 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004735 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010132 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006714 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015337 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006146 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005227 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004811 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005912 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005732 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008158 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007316 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006146 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004790 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005679 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015435 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006724 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007888 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004668 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009142 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009108 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005754 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005923 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004613 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007864 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009142 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007485 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006329 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005715 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006019 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007243 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005683 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004942 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.004518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5603 % Double Excitation Contribution (+/-): 0.3100 % / 1.1297 % ||T1||/||T2|| : 8.2739 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 | | 0.793233 | | 1 3 | 3 2 | 183 | | 0.571896 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034670 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 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= 0.466400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291973 7.944979 2 0.402364 10.948870 3 0.466398 12.691337 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 -460.025232336342242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6241 % Double Excitation Contribution (+/-): 0.2578 % / 1.1181 % ||T1||/||T2|| : 8.4664 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 | | 0.874799 | | 1 3 | 2 2 | 182 | | 0.279787 | | 1 3 | 3 2 | 183 | | -0.220879 | | 1 3 | 4 2 | 184 | | -0.290981 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032593 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024658 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7243 % Double Excitation Contribution (+/-): 0.2761 % / 0.9996 % ||T1||/||T2|| : 8.7969 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 | | 0.363686 | | 1 3 | 2 2 | 182 | | -0.496126 | | 1 3 | 3 2 | 183 | | 0.753945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007415 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007498 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004735 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010132 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006714 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015337 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007178 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005732 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008158 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005579 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006368 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008238 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005404 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011937 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005256 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004592 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006841 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007579 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004680 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004611 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005607 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005575 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019310 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006733 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008949 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012650 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007667 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006311 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014223 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006389 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005987 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014147 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004528 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011274 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007316 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004712 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004790 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017770 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007717 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012818 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006031 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005654 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007633 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008731 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005638 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004652 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007178 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004541 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005122 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004971 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007290 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004889 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006585 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004609 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006653 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005199 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006445 | | 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004790 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006760 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011551 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013901 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009996 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005300 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006336 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019824 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008028 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008076 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011145 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005475 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007467 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006476 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010724 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004687 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013139 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012346 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005753 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005315 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020337 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009882 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005679 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018629 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008254 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008793 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005679 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005210 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009907 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007235 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008014 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007498 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004735 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010132 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006714 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015337 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006146 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005227 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004811 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005913 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005732 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008158 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007316 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006146 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004790 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005679 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015434 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006725 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007888 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004668 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009142 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009107 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005754 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005923 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004613 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007864 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009142 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007485 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006329 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005715 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006019 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007243 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005683 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004942 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.004518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5603 % Double Excitation Contribution (+/-): 0.3100 % / 1.1297 % ||T1||/||T2|| : 8.2740 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 | | 0.793228 | | 1 3 | 3 2 | 183 | | 0.571905 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034670 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 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= 0.402364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292047 7.947011 2 0.402421 10.950430 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.089209478130101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6310 % Double Excitation Contribution (+/-): 0.2563 % / 1.1127 % ||T1||/||T2|| : 8.4881 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 | | 0.874898 | | 1 3 | 2 2 | 182 | | 0.279729 | | 1 3 | 3 2 | 183 | | -0.220797 | | 1 3 | 4 2 | 184 | | -0.290921 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032436 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024529 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7309 % Double Excitation Contribution (+/-): 0.2743 % / 0.9948 % ||T1||/||T2|| : 8.8202 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 | | 0.363630 | | 1 3 | 2 2 | 182 | | -0.496189 | | 1 3 | 3 2 | 183 | | 0.753974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006111 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007396 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004686 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007482 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004730 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010120 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006705 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015316 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007165 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005730 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008155 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005567 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006349 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008229 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005396 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011920 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005246 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004591 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006838 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007557 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004674 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004600 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005593 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005566 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019191 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006699 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008937 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012582 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007631 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006304 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014168 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006362 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005983 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014114 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004513 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011260 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007305 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004711 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004786 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017671 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007680 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012755 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006009 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005628 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007612 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008715 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005631 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004643 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007165 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004534 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005118 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004944 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007275 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004882 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006573 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004601 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006643 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005186 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006438 | | 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004787 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006748 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011454 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013826 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009948 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005291 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006319 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019687 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007979 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008063 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011122 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005460 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007457 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006440 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010669 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004667 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013086 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012310 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005746 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005308 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020250 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009870 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005676 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018567 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008237 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008787 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005676 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005208 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009865 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007211 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007993 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007482 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004730 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010120 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006705 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015316 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006140 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005218 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004801 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005902 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005730 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008155 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007305 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006140 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004786 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005676 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015306 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006684 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007849 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004645 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009113 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009083 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005734 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005904 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004608 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007845 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009113 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007464 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006289 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005684 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006005 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007228 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005676 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004936 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.004506 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292169 7.950332 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292169 7.950333 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.199461005563705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6418 % Double Excitation Contribution (+/-): 0.2539 % / 1.1044 % ||T1||/||T2|| : 8.5220 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 | | 0.875035 | | 1 3 | 2 2 | 182 | | 0.279653 | | 1 3 | 3 2 | 183 | | -0.220660 | | 1 3 | 4 2 | 184 | | -0.290861 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032200 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024326 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023309 ******************************************************************************* -------------------------- 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= 0.549506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5095280757 13.8649642332 2 0.5127517338 13.9526844317 3 0.5482883741 14.9196856049 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.982102314440795 @@ 4 2 -459.978878656364145 @@ 4 3 -459.943342016045676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1491 % Double Excitation Contribution : 4.8509 % ||T1||/||T2|| : 4.4288 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 | | 0.682001 | | 3 2 | 1 2 | 79 | | 0.682001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063582 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055526 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055526 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195089 Printed all double excitations greater than 0.044050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3328 % Double Excitation Contribution : 4.6672 % ||T1||/||T2|| : 4.5195 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 | | 0.679482 | | 3 2 | 1 2 | 79 | | -0.679482 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052729 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052729 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052729 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5134 % Double Excitation Contribution : 4.4866 % ||T1||/||T2|| : 4.6140 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 | | 0.676747 | | 3 2 | 2 2 | 80 | | -0.676747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010278 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011126 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010278 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011126 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011892 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014764 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010000 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.012135 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035417 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012435 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016938 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035417 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016938 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010141 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014381 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020093 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014381 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020093 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035417 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014381 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016938 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020093 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011892 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014764 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010141 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010000 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.012135 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035417 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014381 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012435 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016938 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020093 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015110 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.012217 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011595 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016529 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015110 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015110 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.012217 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.012217 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011595 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011595 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015110 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.012217 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011595 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016529 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016529 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016529 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012670 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.013805 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014689 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.015703 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010677 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009338 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.010106 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012670 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016012 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.009635 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012955 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015488 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016981 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010044 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017893 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012570 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022668 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012642 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010677 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.009796 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.038401 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010799 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013389 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016515 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017893 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012356 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009411 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008641 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022668 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012642 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010677 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012670 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.009796 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009246 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015968 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014206 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016268 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022668 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012642 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021605 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010799 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012237 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017893 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008502 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017893 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.009796 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009246 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.009796 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.013805 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014689 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.015703 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010677 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009338 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.010106 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012670 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013389 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016515 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017893 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012356 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016012 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.009635 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012955 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015488 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008502 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017893 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017893 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012570 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021605 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010799 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009411 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008641 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015968 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014206 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016268 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022668 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012642 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012237 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017893 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.038401 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010799 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016982 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.008473 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= 0.548288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509529 13.864989 2 0.512752 13.952703 3 0.548289 14.919710 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 -459.943341136927415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1491 % Double Excitation Contribution : 4.8509 % ||T1||/||T2|| : 4.4288 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 | | 0.682001 | | 3 2 | 1 2 | 79 | | 0.682001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063582 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055526 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055526 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195089 Printed all double excitations greater than 0.044050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3328 % Double Excitation Contribution : 4.6672 % ||T1||/||T2|| : 4.5195 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 | | 0.679482 | | 3 2 | 1 2 | 79 | | -0.679482 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052729 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052729 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052729 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5134 % Double Excitation Contribution : 4.4866 % ||T1||/||T2|| : 4.6140 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 | | 0.676747 | | 3 2 | 2 2 | 80 | | -0.676747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010278 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011126 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010278 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011126 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011892 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014764 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010000 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.012135 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035417 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012435 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016938 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035417 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016938 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010141 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014381 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020093 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014381 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020093 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035417 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014381 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016938 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020093 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011892 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014764 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010141 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010000 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.012135 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035417 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014381 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012435 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016938 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020093 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015110 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.012217 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011595 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016529 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015110 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015110 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.012217 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.012217 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011595 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011595 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015110 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.012217 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011595 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016529 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016529 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016529 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012670 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.013805 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014690 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.015703 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010677 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009338 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.010106 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012670 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016012 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.009635 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012955 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015488 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016982 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010044 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017893 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012570 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022668 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012642 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010677 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.009796 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.038401 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010799 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013389 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016515 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017893 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012356 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009411 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008641 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022668 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012642 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010677 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012670 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.009796 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009246 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015968 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014206 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016268 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022668 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012642 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021605 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010799 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012237 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017893 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008502 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017893 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.009796 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009246 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.009796 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.013805 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014689 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.015703 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010677 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009338 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.010106 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012670 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013389 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016515 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017893 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012356 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016012 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.009635 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012955 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015488 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008502 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017893 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017893 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012570 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021605 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010799 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009411 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008641 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015968 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014206 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016268 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022668 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012642 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012237 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017893 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.038401 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010799 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016982 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.008473 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= 0.512752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509573 13.866189 2 0.512790 13.953715 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 -459.978840767507279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1619 % Double Excitation Contribution : 4.8381 % ||T1||/||T2|| : 4.4350 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 | | 0.682048 | | 3 2 | 1 2 | 79 | | 0.682048 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063477 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055399 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055399 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3450 % Double Excitation Contribution : 4.6550 % ||T1||/||T2|| : 4.5257 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 | | 0.679527 | | 3 2 | 1 2 | 79 | | -0.679527 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052609 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052609 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052609 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043151 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509575 13.866252 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 -459.982054980473890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1619 % Double Excitation Contribution : 4.8381 % ||T1||/||T2|| : 4.4350 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 | | 0.682048 | | 3 2 | 1 2 | 79 | | 0.682048 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063477 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055399 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055399 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043991 ******************************************************************************* -------------------------- 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= 0.526838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4979271243 13.5492862874 2 0.5137293673 13.9792871945 3 0.5263210035 14.3219230429 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.993703265843692 @@ 4 2 -459.977901022790718 @@ 4 3 -459.965309386666718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7746 % Double Excitation Contribution (+/-): 0.2383 % / 0.9870 % ||T1||/||T2|| : 8.9782 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 | | 0.684674 | | 3 2 | 1 2 | 79 | | 0.684674 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5436 % Double Excitation Contribution (+/-): 0.2570 % / 1.1994 % ||T1||/||T2|| : 8.2257 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 | | 0.691494 | | 3 2 | 1 2 | 79 | | -0.691494 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9325 % Double Excitation Contribution (+/-): 0.1876 % / 0.8800 % ||T1||/||T2|| : 9.6267 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 | | 0.678670 | | 3 2 | 2 2 | 80 | | 0.678670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005542 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005612 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005542 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005612 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004962 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004323 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009236 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005998 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005466 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017729 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008584 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004771 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.006343 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006764 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009521 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005466 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017729 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006764 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008584 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009521 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004962 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004323 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009236 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004771 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.006343 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005998 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005543 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005047 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008938 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006652 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006678 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008938 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006071 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006652 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006678 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008658 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004141 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005047 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006640 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008658 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004200 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004338 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004141 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005543 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007558 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006409 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004134 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007466 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007191 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007440 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007539 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005524 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004617 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005157 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004828 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006370 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007846 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004757 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004548 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006210 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007549 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005932 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005008 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004272 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005592 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018460 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004139 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004671 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007453 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006072 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004319 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004485 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004995 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004467 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005052 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006708 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008066 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007230 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008119 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006762 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011763 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006316 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010919 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004781 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004487 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006166 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009110 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004240 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005052 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005592 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007558 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006409 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004134 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007466 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007191 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007440 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007539 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005524 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004617 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005157 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004828 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006370 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004671 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007453 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006072 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004319 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007846 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004757 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004548 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006210 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007549 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004240 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004272 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006708 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010919 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004781 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004485 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004995 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004467 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008066 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007230 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008119 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006762 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011763 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006316 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006166 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009110 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018460 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004139 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004487 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005932 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.004133 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= 0.526321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497927 13.549280 2 0.513729 13.979280 3 0.526321 14.321922 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 -459.965309433365917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7746 % Double Excitation Contribution (+/-): 0.2383 % / 0.9870 % ||T1||/||T2|| : 8.9782 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 | | 0.684674 | | 3 2 | 1 2 | 79 | | 0.684674 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5436 % Double Excitation Contribution (+/-): 0.2570 % / 1.1994 % ||T1||/||T2|| : 8.2257 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 | | 0.691494 | | 3 2 | 1 2 | 79 | | -0.691494 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9325 % Double Excitation Contribution (+/-): 0.1876 % / 0.8800 % ||T1||/||T2|| : 9.6267 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 | | 0.678671 | | 3 2 | 2 2 | 80 | | 0.678671 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005542 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005612 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005542 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005612 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004962 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004323 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009236 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005998 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005466 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017729 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008584 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004771 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.006343 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006764 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009521 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005466 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017729 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006764 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008584 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009521 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004962 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004323 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009236 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004771 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.006343 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005998 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005543 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005047 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008938 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006652 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006678 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008938 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006071 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006652 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006678 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008658 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004141 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005047 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006640 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008658 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004200 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004338 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004141 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005543 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007558 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006409 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004134 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007466 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007191 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007440 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007539 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005524 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004617 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005157 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004828 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006370 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007846 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004757 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004548 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006210 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007549 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005932 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005008 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004272 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005592 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018460 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004139 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004671 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007453 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006072 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004319 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004485 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004995 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004467 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005052 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006708 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008066 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007230 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008119 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006762 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011763 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006316 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010919 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004781 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004487 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006166 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009110 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004240 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005052 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005592 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007558 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006409 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004134 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007466 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007191 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007440 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007539 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005524 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004617 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005157 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004828 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006370 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004671 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007453 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006072 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004319 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007846 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004757 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004548 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006210 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007549 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004240 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004272 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006708 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010919 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004781 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004485 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004995 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004467 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008066 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007230 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008119 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006762 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011763 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006316 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006166 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009110 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018460 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004139 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004487 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005932 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.004133 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= 0.513729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497921 13.549129 2 0.513723 13.979106 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.977907670595471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7746 % Double Excitation Contribution (+/-): 0.2383 % / 0.9870 % ||T1||/||T2|| : 8.9782 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 | | 0.684674 | | 3 2 | 1 2 | 79 | | 0.684674 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5436 % Double Excitation Contribution (+/-): 0.2570 % / 1.1994 % ||T1||/||T2|| : 8.2257 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 | | 0.691494 | | 3 2 | 1 2 | 79 | | -0.691494 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024136 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.497921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497954 13.550028 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.993676005026316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7770 % Double Excitation Contribution (+/-): 0.2378 % / 0.9852 % ||T1||/||T2|| : 8.9871 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 | | 0.684684 | | 3 2 | 1 2 | 79 | | 0.684684 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025175 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022118 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1098112090 Total MP2 energy: -460.4653827994 Total CC2 energy: -460.4666007742 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4801362 | 13.06517 | 105377.722 | 96.78 | | ^1A1 | 2 | 0.5148191 | 14.00894 | 112989.724 | 97.47 | | ^1A1 | 3 | 0.5587882 | 15.20540 | 122639.842 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4117763 | 11.20500 | 90374.445 | 99.27 | | ^3A1 | 2 | 0.4815756 | 13.10434 | 105693.630 | 99.34 | | ^3A1 | 3 | 0.5018660 | 13.65647 | 110146.850 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3166913 | 8.61761 | 69505.715 | 96.71 | | ^1B1 | 2 | 0.4304236 | 11.71242 | 94467.070 | 96.84 | | ^1B1 | 3 | 0.4785986 | 13.02333 | 105040.256 | 96.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2957404 | 8.04751 | 64907.519 | 99.09 | | ^3B1 | 2 | 0.4059111 | 11.04540 | 89087.190 | 99.13 | | ^3B1 | 3 | 0.4701904 | 12.79453 | 103194.870 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3166913 | 8.61761 | 69505.715 | 96.71 | | ^1B2 | 2 | 0.4304236 | 11.71242 | 94467.070 | 96.84 | | ^1B2 | 3 | 0.4785986 | 13.02333 | 105040.256 | 96.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2957404 | 8.04751 | 64907.519 | 99.09 | | ^3B2 | 2 | 0.4059111 | 11.04540 | 89087.190 | 99.13 | | ^3B2 | 3 | 0.4701904 | 12.79453 | 103194.870 | 99.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5148190 | 14.00894 | 112989.717 | 96.96 | | ^1A2 | 2 | 0.5180989 | 14.09819 | 113709.555 | 97.12 | | ^1A2 | 3 | 0.5552692 | 15.10964 | 121867.511 | 97.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5018656 | 13.65646 | 110146.771 | 99.18 | | ^3A2 | 2 | 0.5192746 | 14.13018 | 113967.596 | 99.06 | | ^3A2 | 3 | 0.5309108 | 14.44682 | 116521.451 | 99.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9864645390 2 ^1A1 -459.9517817064 3 ^1A1 -459.9078125330 1 ^3A1 -460.0548244992 2 ^3A1 -459.9850251558 3 ^3A1 -459.9647347924 1 ^1B1 -460.1499094296 2 ^1B1 -460.0361771298 3 ^1B1 -459.9880021497 1 ^3B1 -460.1708603538 2 ^3B1 -460.0606896647 3 ^3B1 -459.9964103440 1 ^1B2 -460.1499094296 2 ^1B2 -460.0361771298 3 ^1B2 -459.9880021497 1 ^3B2 -460.1708603538 2 ^3B2 -460.0606896647 3 ^3B2 -459.9964103440 1 ^1A2 -459.9517817405 2 ^1A2 -459.9485019137 3 ^1A2 -459.9113315316 1 ^3A2 -459.9647351557 2 ^3A2 -459.9473261959 3 ^3A2 -459.9356899756 Total SCF energy: -460.1098112090 Total RSTAR energy: -460.4666007742 Total CCSD energy: -460.4803749946 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4769822 | 12.97935 | 104685.488 | 95.62 | | ^1A1 | 2 | 0.5117394 | 13.92514 | 112313.811 | 96.61 | | ^1A1 | 3 | 0.5539827 | 15.07464 | 121585.156 | 96.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4082444 | 11.10890 | 89599.298 | 99.04 | | ^3A1 | 2 | 0.4799084 | 13.05897 | 105327.708 | 99.20 | | ^3A1 | 3 | 0.4995723 | 13.59405 | 109643.444 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3145128 | 8.55833 | 69027.578 | 95.66 | | ^1B1 | 2 | 0.4275193 | 11.63339 | 93829.641 | 95.87 | | ^1B1 | 3 | 0.4766170 | 12.96941 | 104605.346 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2938649 | 7.99647 | 64495.893 | 98.88 | | ^3B1 | 2 | 0.4037753 | 10.98729 | 88618.439 | 98.96 | | ^3B1 | 3 | 0.4685454 | 12.74977 | 102833.835 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3145128 | 8.55833 | 69027.578 | 95.66 | | ^1B2 | 2 | 0.4275193 | 11.63339 | 93829.641 | 95.87 | | ^1B2 | 3 | 0.4766170 | 12.96941 | 104605.346 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2938649 | 7.99647 | 64495.893 | 98.88 | | ^3B2 | 2 | 0.4037753 | 10.98729 | 88618.439 | 98.96 | | ^3B2 | 3 | 0.4685454 | 12.74977 | 102833.835 | 98.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5117392 | 13.92513 | 112313.771 | 95.99 | | ^1A2 | 2 | 0.5149250 | 14.01182 | 113012.975 | 96.19 | | ^1A2 | 3 | 0.5495056 | 14.95281 | 120602.543 | 96.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4995714 | 13.59403 | 109643.240 | 99.00 | | ^3A2 | 2 | 0.5155368 | 14.02847 | 113147.245 | 98.81 | | ^3A2 | 3 | 0.5268379 | 14.33599 | 115627.561 | 99.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0033928115 2 ^1A1 -459.9686356130 3 ^1A1 -459.9263922576 1 ^3A1 -460.0721305500 2 ^3A1 -460.0004666402 3 ^3A1 -459.9808026987 1 ^1B1 -460.1658622062 2 ^1B1 -460.0528556900 3 ^1B1 -460.0037579626 1 ^3B1 -460.1865100799 2 ^3B1 -460.0765996739 3 ^3B1 -460.0118295616 1 ^1B2 -460.1658622062 2 ^1B2 -460.0528556900 3 ^1B2 -460.0037579626 1 ^3B2 -460.1865100799 2 ^3B2 -460.0765996739 3 ^3B2 -460.0118295616 1 ^1A2 -459.9686357946 2 ^1A2 -459.9654499866 3 ^1A2 -459.9308693700 1 ^3A2 -459.9808036315 2 ^3A2 -459.9648382100 3 ^3A2 -459.9535370579 Total SCF energy: -460.1098112090 Total RSTAR energy: -460.4803749946 Total CC3 energy: -460.4916303901 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4745148 | 12.91221 | 104143.970 | 94.61 | | ^1A1 | 2 | 0.5095774 | 13.86631 | 111839.311 | 95.94 | | ^1A1 | 3 | 0.5527931 | 15.04227 | 121324.059 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4076394 | 11.09243 | 89466.503 | 98.84 | | ^3A1 | 2 | 0.4790355 | 13.03522 | 105136.130 | 99.04 | | ^3A1 | 3 | 0.4979514 | 13.54995 | 109287.705 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3117790 | 8.48394 | 68427.581 | 94.74 | | ^1B1 | 2 | 0.4253083 | 11.57323 | 93344.382 | 95.04 | | ^1B1 | 3 | 0.4739623 | 12.89717 | 104022.705 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2921694 | 7.95033 | 64123.767 | 98.64 | | ^3B1 | 2 | 0.4024209 | 10.95043 | 88321.180 | 98.73 | | ^3B1 | 3 | 0.4663981 | 12.69134 | 102362.540 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3117790 | 8.48394 | 68427.581 | 94.74 | | ^1B2 | 2 | 0.4253083 | 11.57323 | 93344.382 | 95.04 | | ^1B2 | 3 | 0.4739623 | 12.89717 | 104022.705 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2921694 | 7.95033 | 64123.767 | 98.64 | | ^3B2 | 2 | 0.4024209 | 10.95043 | 88321.180 | 98.73 | | ^3B2 | 3 | 0.4663981 | 12.69134 | 102362.540 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5095754 | 13.86625 | 111838.874 | 95.16 | | ^1A2 | 2 | 0.5127896 | 13.95372 | 112544.312 | 95.35 | | ^1A2 | 3 | 0.5482893 | 14.91971 | 120335.581 | 95.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4979544 | 13.55003 | 109288.354 | 98.78 | | ^3A2 | 2 | 0.5137227 | 13.97911 | 112749.103 | 98.54 | | ^3A2 | 3 | 0.5263210 | 14.32192 | 115514.097 | 98.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0171155438 2 ^1A1 -459.9820529879 3 ^1A1 -459.9388372966 1 ^3A1 -460.0839910030 2 ^3A1 -460.0125949291 3 ^3A1 -459.9936789635 1 ^1B1 -460.1798513863 2 ^1B1 -460.0663220891 3 ^1B1 -460.0176680660 1 ^3B1 -460.1994610056 2 ^3B1 -460.0892094781 3 ^3B1 -460.0252323363 1 ^1B2 -460.1798513863 2 ^1B2 -460.0663220891 3 ^1B2 -460.0176680660 1 ^3B2 -460.1994610056 2 ^3B2 -460.0892094781 3 ^3B2 -460.0252323363 1 ^1A2 -459.9820549805 2 ^1A2 -459.9788407675 3 ^1A2 -459.9433411369 1 ^3A2 -459.9936760050 2 ^3A2 -459.9779076706 3 ^3A2 -459.9653094334 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 41866.105 10928.402 Date and time (Linux) : Wed Jan 22 22:16:45 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 37 minutes 50 seconds Total wall time used in DALTON: 3 hours 2 minutes 9 seconds Date and time (Linux) : Wed Jan 22 22:16:45 2020 Host name : nazare070.cluster