************************************************************************ *************** 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 18:38:19 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 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 .FREEZE 5 0 *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 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.02 seconds Total CPU time used in HERMIT: 2.37 seconds Total wall time used in HERMIT: 0.62 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884373 -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 18:38:20 2020 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -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 0.83 seconds WALL time used in FORMSUP is 0.25 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 : 1.419 0.401 .-----------------------------------. | --- 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 18:38:20 2020 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0011 -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 : 1.49 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Wed Jan 22 18:38:20 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8453 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5723 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0397 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0376 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0376 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.3335984448237923 Iter. 1: Coupled cluster CC2 energy : -460.3335706841655224 Iter. 2: Coupled cluster CC2 energy : -460.3341574033144639 Iter. 3: Coupled cluster CC2 energy : -460.3342238339839696 Iter. 4: Coupled cluster CC2 energy : -460.3342171128079485 Iter. 5: Coupled cluster CC2 energy : -460.3342166435895138 Iter. 6: Coupled cluster CC2 energy : -460.3342168327367290 Iter. 7: Coupled cluster CC2 energy : -460.3342167883644152 Iter. 8: Coupled cluster CC2 energy : -460.3342167864253724 CC2 energy converged to within 0.10D-07 is -460.334216786425 Final 2-norm of the CC vector function: 9.13564264D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1098112090 Total MP2 energy: -460.3335984448 Total CC2 energy: -460.3342167864 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4807018676 13.0805632101 2 0.5150311179 14.0147096279 3 0.5590312695 15.2120146609 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.853514918811527 @@ 1 2 -459.819185668573880 @@ 1 3 -459.775185516884846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8096 % Double Excitation Contribution : 3.1904 % ||T1||/||T2|| : 5.5085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.906539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.040242 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.038628 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.040072 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.038628 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.040072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4937 % Double Excitation Contribution : 2.5063 % ||T1||/||T2|| : 6.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.691136 | | 3 3 | 1 1 | 110 | | -0.691136 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047755 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4026 % Double Excitation Contribution : 2.5974 % ||T1||/||T2|| : 6.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.688553 | | 3 3 | 2 1 | 111 | | 0.688553 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.011309 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.010121 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.011878 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.012072 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.013551 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.007493 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008820 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013721 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012011 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.007685 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.013927 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.013039 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.006727 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009298 | | 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | -0.006817 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.011309 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.010121 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.011878 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.012072 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.013551 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.007493 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008820 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.013721 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012011 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.007685 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.013927 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.013039 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.006727 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009298 | | 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | 0.006817 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.006732 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.026270 | | 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.008090 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013502 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.011230 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.021948 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.016112 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.010490 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.017754 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.007227 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009698 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.018695 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.018695 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009604 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009604 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.006732 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.026270 | | 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.008090 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013502 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.011230 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.021948 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.016112 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.010490 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.017754 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.007227 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009698 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008520 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.025665 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.010076 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.006478 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.007970 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.010955 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.007665 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.008241 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.016505 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.009242 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.009769 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.007693 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.008504 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.027738 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.012484 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.010112 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.016022 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.006930 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.007093 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.007433 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.007597 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.012917 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.017580 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.018076 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008520 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.025665 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.010076 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.006478 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.027738 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.012484 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.010112 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.016022 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.007970 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.010955 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.007665 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.008241 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.016505 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.009242 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.009769 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.007693 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.008504 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.018076 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.006930 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.007093 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.007433 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.007597 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.012917 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.017580 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.014669 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.007886 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.009165 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.014669 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.007886 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.009165 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.012368 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.008777 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.008777 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.012368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.006447 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121617142 11.2154907620 2 0.4813666605 13.0986531443 3 0.5018934833 13.6572164056 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.922055072216779 @@ 1 2 -459.852850125940620 @@ 1 3 -459.832323303159285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2818 % Double Excitation Contribution (+/-): 0.2050 % / 0.5132 % ||T1||/||T2|| : 11.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.810201 | | 1 1 | 2 2 | 45 | | 0.311187 | | 1 1 | 3 2 | 46 | | -0.319063 | | 1 1 | 4 2 | 47 | | -0.329649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005113 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011269 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006046 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011853 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014402 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010513 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007825 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.006811 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.003445 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004870 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004463 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005586 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004055 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004623 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004526 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.004727 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.003530 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.004455 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.004269 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.005863 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.004998 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004720 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005933 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.007357 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007247 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004244 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.007026 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004692 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.003948 | | 1 1 1 1 | 4 2 2 2 | 47 45 | (-) 1126 | 0.003474 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.003546 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.004623 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.005385 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.007783 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | 0.003404 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.004086 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.003611 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009561 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.015905 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.004844 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004237 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.006804 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | 0.003518 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.005926 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.003826 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005477 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.005752 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013399 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.014984 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.005881 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.003724 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006763 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007282 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004376 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004346 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004548 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.003660 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005236 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008384 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006549 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003814 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.003794 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009561 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.015905 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.004844 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004237 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.006804 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | 0.003518 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.005926 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.003826 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005477 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.005752 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013399 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.014984 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.005881 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.003724 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006763 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007282 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004376 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004346 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004548 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.003660 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005236 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008384 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006549 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003814 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.003794 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004250 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.005793 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.003390 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.003642 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.003477 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004442 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.003854 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.005918 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004442 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005236 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.005918 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.006270 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.006270 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004250 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004442 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005236 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.005918 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.005793 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.003390 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.003642 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.003477 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004442 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.003854 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.005918 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.006270 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.006270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.2574 % / 0.3870 % ||T1||/||T2|| : 12.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.675086 | | 3 3 | 1 1 | 110 | | 0.675086 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.029071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1906 % Double Excitation Contribution (+/-): 0.2084 % / 0.6010 % ||T1||/||T2|| : 11.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.686913 | | 3 3 | 1 1 | 110 | | 0.686913 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017993 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3172201601 8.6319996544 2 0.4305100797 11.7147751839 3 0.4789224611 13.0321430971 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.016996626370883 @@ 2 2 -459.903706706764524 @@ 2 3 -459.855294325276759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7302 % Double Excitation Contribution : 3.2698 % ||T1||/||T2|| : 5.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.916968 | | 1 2 | 2 1 | 48 | | 0.199280 | | 1 2 | 4 1 | 50 | | -0.237274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.040768 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.037324 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.056506 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.045516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8561 % Double Excitation Contribution : 3.1439 % ||T1||/||T2|| : 5.5505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.270955 | | 1 2 | 2 1 | 48 | | -0.579073 | | 1 2 | 3 1 | 49 | | 0.723377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.049926 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.036280 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.036747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8157 % Double Excitation Contribution : 3.1843 % ||T1||/||T2|| : 5.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.754868 | | 1 2 | 3 1 | 49 | | 0.618925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.044661 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.050946 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.053189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035689 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2958861987 8.0514730348 2 0.4059708948 11.0470299955 3 0.4703275196 12.7982628415 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.038330587742053 @@ 2 2 -459.928245891659174 @@ 2 3 -459.863889266784042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.2277 % / 0.6731 % ||T1||/||T2|| : 10.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.882869 | | 1 2 | 2 1 | 48 | | 0.273182 | | 1 2 | 3 1 | 49 | | -0.215138 | | 1 2 | 4 1 | 50 | | -0.284883 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.026078 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.020521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1419 % Double Excitation Contribution (+/-): 0.2335 % / 0.6246 % ||T1||/||T2|| : 10.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.358566 | | 1 2 | 2 1 | 48 | | -0.510861 | | 1 2 | 3 1 | 49 | | 0.748729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004405 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004957 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.010525 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.011240 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008682 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004784 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.008233 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005334 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.005291 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006956 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011004 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.005233 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006811 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | -0.004152 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005799 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.010125 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | -0.004475 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.007952 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.004657 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.003821 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.013696 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.006050 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007265 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003868 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.003861 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007343 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.015452 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009021 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007408 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006651 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006687 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004666 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.008281 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006608 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.012261 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.004222 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.005308 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007052 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004073 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004875 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004491 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005485 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.003767 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004684 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004914 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.004457 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004262 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.005564 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.004886 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.004835 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005523 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006322 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.004246 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005207 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.003935 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006788 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005589 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.009713 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005561 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005279 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.003862 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004642 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004603 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.016186 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006639 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.007597 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.012892 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.015848 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006098 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006886 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006825 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.006906 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.006681 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.007667 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.010954 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.009014 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005065 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.015448 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.005066 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012061 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.004841 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005341 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005850 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005766 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004908 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005860 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008275 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003868 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (+) 6469 | 0.003772 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005062 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004709 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.006009 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004114 | | 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.004199 | | 1 1 2 1 | 21 26 1 2 | 67 69 | (+) 6867 | -0.003916 | | 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.003868 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005441 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.004350 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005964 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.011682 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005926 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005270 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.003876 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007052 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005723 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.003814 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006687 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004666 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.008281 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006608 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.012261 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.004350 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.005964 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.005308 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006417 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.003976 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.007078 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004902 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.003756 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003868 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004222 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.004657 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005985 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003767 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.003705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0270 % Double Excitation Contribution (+/-): 0.2635 % / 0.7096 % ||T1||/||T2|| : 10.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.786971 | | 1 2 | 3 1 | 49 | | 0.586138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.020811 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.022811 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.027808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019729 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3172201601 8.6319996544 2 0.4305100797 11.7147751839 3 0.4789224611 13.0321430971 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.016996626370826 @@ 3 2 -459.903706706764524 @@ 3 3 -459.855294325276702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7302 % Double Excitation Contribution : 3.2698 % ||T1||/||T2|| : 5.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.916968 | | 1 3 | 2 1 | 59 | | 0.199280 | | 1 3 | 4 1 | 61 | | -0.237274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.045516 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.056506 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.040768 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.037324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8561 % Double Excitation Contribution : 3.1439 % ||T1||/||T2|| : 5.5505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.270955 | | 1 3 | 2 1 | 59 | | -0.579073 | | 1 3 | 3 1 | 60 | | 0.723377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.036280 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.036747 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.049926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8157 % Double Excitation Contribution : 3.1843 % ||T1||/||T2|| : 5.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.754868 | | 1 3 | 3 1 | 60 | | 0.618925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.044661 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.053189 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.050946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035689 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2958861987 8.0514730348 2 0.4059708948 11.0470299955 3 0.4703275196 12.7982628415 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.038330587741996 @@ 3 2 -459.928245891659117 @@ 3 3 -459.863889266783985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.2277 % / 0.6731 % ||T1||/||T2|| : 10.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.882869 | | 1 3 | 2 1 | 59 | | 0.273182 | | 1 3 | 3 1 | 60 | | -0.215138 | | 1 3 | 4 1 | 61 | | -0.284883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.020521 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.026078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1419 % Double Excitation Contribution (+/-): 0.2335 % / 0.6246 % ||T1||/||T2|| : 10.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.358566 | | 1 3 | 2 1 | 59 | | -0.510861 | | 1 3 | 3 1 | 60 | | 0.748729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004405 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.005308 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.004350 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.005964 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.003862 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004642 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004603 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.015848 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006886 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.006906 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.016186 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006639 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.007597 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.010954 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.009014 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005065 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011004 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006811 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005799 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.015448 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.005066 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012061 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.004841 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005341 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005850 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005766 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004908 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.003876 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007265 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003868 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.003861 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (+) 7921 | 0.003772 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004709 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.006009 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004114 | | 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.004199 | | 3 1 1 1 | 19 41 1 2 | 19 84 | (+) 8319 | -0.003916 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006322 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004957 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.008233 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006687 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004666 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.008281 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006608 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.012261 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.004222 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.004246 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005207 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.003935 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006788 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005589 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.009713 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005561 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005279 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006687 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004666 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.008281 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006608 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.012261 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005723 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.003814 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.010525 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.011240 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008682 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004784 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005334 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.005291 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.006681 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.007667 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.011682 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005926 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005270 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.010125 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | -0.004475 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.007952 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.004657 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.003821 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.015452 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008275 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003868 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.013696 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.006050 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009021 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007408 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006651 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.005308 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005062 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004073 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004875 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004491 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004684 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004914 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.004457 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004262 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.005564 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.004886 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.004835 | | 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.003868 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005441 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.004350 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005964 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.004222 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003868 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.004657 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007052 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006825 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | 0.004152 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005860 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003868 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005985 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006417 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006098 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.005233 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.003767 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005523 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003767 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.012892 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006956 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007343 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.003976 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007052 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.007078 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005485 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004902 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.003756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.003705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0270 % Double Excitation Contribution (+/-): 0.2635 % / 0.7096 % ||T1||/||T2|| : 10.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.786971 | | 1 3 | 3 1 | 60 | | 0.586138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.022811 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.027808 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.020811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019729 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5150311221 14.0147097445 2 0.5183016589 14.1037055757 3 0.5556056581 15.1187990316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.819185664288796 @@ 4 2 -459.815915127574328 @@ 4 3 -459.778611128332898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9855 % Double Excitation Contribution : 3.0145 % ||T1||/||T2|| : 5.6721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.689326 | | 3 2 | 1 1 | 23 | | 0.689339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044585 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050675 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044585 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196962 Printed all double excitations greater than 0.034725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1403 % Double Excitation Contribution : 2.8597 % ||T1||/||T2|| : 5.8283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.687075 | | 3 2 | 1 1 | 23 | | 0.687077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041998 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041998 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041998 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3682 % Double Excitation Contribution : 2.6318 % ||T1||/||T2|| : 6.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.684961 | | 3 2 | 2 1 | 24 | | -0.684968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007856 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007856 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010396 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009247 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010396 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009247 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.007767 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011007 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.007709 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.008050 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027766 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.009287 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.012516 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.007732 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.010121 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015895 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027766 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012516 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.010122 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015895 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027766 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.010122 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012516 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015895 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.007767 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011007 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.007732 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.007709 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.008049 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027766 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.010123 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.009287 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.012516 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015895 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.007411 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.007421 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012946 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.007410 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.007421 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.007410 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.007420 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.012945 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007374 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.012945 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007374 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007374 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007374 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.007410 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.007420 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012945 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014583 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007854 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.007084 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.011561 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.013348 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008324 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017601 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009586 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011272 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.013206 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.007360 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011708 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012719 | | 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | 0.006729 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014796 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008905 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.009638 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.006970 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.006950 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012311 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.007708 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014582 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007854 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009102 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.011066 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.013471 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.006600 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009167 | | 3 1 2 1 | 6 3 1 2 | 28 46 | 13088 | -0.006661 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009103 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012311 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.006563 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009103 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.007084 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.010001 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.011624 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014583 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007854 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.026687 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009586 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.008951 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013147 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012311 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009752 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008143 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012311 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.010691 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.011066 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.010001 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.006600 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009166 | | 4 2 1 2 | 4 5 1 1 | 4 91 | 16124 | 0.006661 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009103 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.010691 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.007085 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011623 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014582 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007854 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017600 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009586 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011271 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012311 | | 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | -0.006729 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014796 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.009637 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.006970 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.006949 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012311 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.006563 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.007085 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.011560 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.013349 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.013471 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.026686 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009587 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.008951 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013146 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012311 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008324 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.013207 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.007360 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011708 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012719 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009752 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008905 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008142 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012311 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.007708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.006489 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5018934816 13.6572163602 2 0.5194817733 14.1358181220 3 0.5310682013 14.4511008671 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.832323304829117 @@ 4 2 -459.814735013174754 @@ 4 3 -459.803148585132647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1906 % Double Excitation Contribution (+/-): 0.2084 % / 0.6009 % ||T1||/||T2|| : 11.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686909 | | 3 2 | 1 1 | 23 | | 0.686910 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019385 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0662 % Double Excitation Contribution (+/-): 0.2181 % / 0.7156 % ||T1||/||T2|| : 10.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.694381 | | 3 2 | 1 1 | 23 | | -0.694373 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024338 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3308 % Double Excitation Contribution (+/-): 0.1623 % / 0.5069 % ||T1||/||T2|| : 12.1829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.681492 | | 3 2 | 2 1 | 24 | | 0.681507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003744 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003744 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005069 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004481 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005068 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004480 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003762 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.003408 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007955 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004698 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.003960 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004966 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005424 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012878 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006057 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004424 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007202 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005424 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012877 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004424 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006057 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007202 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003762 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.003408 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007954 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.003960 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004965 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004698 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003349 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004846 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004674 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.004092 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.003769 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.003629 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.004092 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004518 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.003769 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006477 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003630 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006445 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006477 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.003725 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.003766 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003629 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003457 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003457 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004673 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003349 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004846 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.003642 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.006611 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.005311 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006939 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006336 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008495 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003917 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004051 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004110 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005454 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.003550 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006136 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.003460 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004520 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005404 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003770 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005925 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | 0.003360 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005624 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003977 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004458 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004656 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003452 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003791 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006800 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003284 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.005283 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006872 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006318 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003927 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004474 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.004346 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004470 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006069 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004027 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004853 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005555 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006219 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007167 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003882 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.012880 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003793 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005944 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004284 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004391 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003307 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.003937 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.005283 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004853 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003927 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004474 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.004346 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004470 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.003937 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.003641 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.005554 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006218 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007167 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003882 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006800 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008495 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003917 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005454 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006069 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | 0.003360 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004051 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005624 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004109 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003283 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004655 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003452 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004026 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.006611 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.005311 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006938 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006336 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006872 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006318 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.012880 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003793 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005944 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004284 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.003550 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006135 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.003460 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004520 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005404 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003770 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005925 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004391 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003977 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004458 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003307 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003272 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3342167864253724 Iter. 1: Coupled cluster CCSD energy : -460.3475146788912298 Iter. 2: Coupled cluster CCSD energy : -460.3519585151670981 Iter. 3: Coupled cluster CCSD energy : -460.3519963630753296 Iter. 4: Coupled cluster CCSD energy : -460.3519872461108093 Iter. 5: Coupled cluster CCSD energy : -460.3519887984390380 Iter. 6: Coupled cluster CCSD energy : -460.3519883272945208 Iter. 7: Coupled cluster CCSD energy : -460.3519886724161552 Iter. 8: Coupled cluster CCSD energy : -460.3519886892134423 Iter. 9: Coupled cluster CCSD energy : -460.3519886688508223 Iter. 10: Coupled cluster CCSD energy : -460.3519886602494466 CCSD energy converged to within 0.10D-07 is -460.351988660249 Final 2-norm of the CC vector function: 2.64890266D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1098112090 Total RSTAR energy: -460.3342167864 Total CCSD energy: -460.3519886602 +--------------------------------------------+ ! 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: 21356 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 0.4770300803 12.9806487941 2 0.5116897515 13.9237864257 3 0.5541925861 15.0803473872 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.874958579973963 @@ 1 2 -459.840298908701470 @@ 1 3 -459.797796074129678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4996 % Double Excitation Contribution : 4.5004 % ||T1||/||T2|| : 4.6065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.895407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.049931 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.043572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8979 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5187 % Double Excitation Contribution : 3.4813 % ||T1||/||T2|| : 5.2654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.686753 | | 3 3 | 1 1 | 110 | | -0.686753 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.053735 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.053735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2514 % Double Excitation Contribution : 3.7486 % ||T1||/||T2|| : 5.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.683628 | | 3 3 | 2 1 | 111 | | 0.683628 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.014659 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.012694 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.015243 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.013076 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.014438 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.008648 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009144 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013386 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.011960 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008322 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.015146 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014408 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.008798 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009822 | | 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | -0.008002 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.014659 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.012694 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.015243 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.013076 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.014438 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.008648 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009144 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.013386 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.011960 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008322 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.015146 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014408 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.008798 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009822 | | 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | 0.008002 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.008190 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.032050 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013875 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010930 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.023826 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.018963 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.012842 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.021810 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008463 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010466 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020554 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020554 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009883 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009883 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.008190 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.032050 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013875 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010930 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.023826 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.018963 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.012842 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.021810 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008463 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010466 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008916 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.031244 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.008475 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013133 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009010 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.008964 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009667 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.011718 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.013895 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.008773 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.012077 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.018535 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.012031 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012434 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.008884 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.009568 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.032545 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016413 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.012050 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019411 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.010607 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.011002 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.008743 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.009242 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.008609 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.008857 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.015231 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021408 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.021448 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008916 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.031244 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.008475 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013133 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009010 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.008964 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009667 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.032545 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016413 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.012050 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019411 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.011718 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.013895 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.008773 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.012077 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.018535 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.012031 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012434 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.008884 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.009568 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.021448 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.010607 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.011002 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.008743 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.009242 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.008609 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.008857 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.015231 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021408 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.020891 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012118 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.009330 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.012954 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.020891 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012118 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.009330 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.012954 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.007970 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.016899 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008851 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008851 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012176 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012176 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.007970 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.016899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196216 Printed all double excitations greater than 0.007745 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.4084632943 11.1148516380 2 0.4797866132 13.0556578716 3 0.4995347022 13.5930307080 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.943525365908329 @@ 1 2 -459.872202047010717 @@ 1 3 -459.852453958041167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0139 % Double Excitation Contribution (+/-): 0.2104 % / 0.7757 % ||T1||/||T2|| : 10.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.806325 | | 1 1 | 2 2 | 45 | | 0.313089 | | 1 1 | 3 2 | 46 | | -0.321142 | | 1 1 | 4 2 | 47 | | -0.333240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005044 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012219 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005460 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.013502 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.017151 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.009806 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.010136 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008365 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004629 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004773 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005670 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005469 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005317 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006510 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004550 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005531 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006714 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004319 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004207 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.004755 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005803 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008473 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006083 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005283 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006417 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008681 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007148 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005055 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004503 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009064 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004719 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005335 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.004732 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005766 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006467 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009525 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | 0.004180 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.004865 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004121 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.008511 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.017139 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006137 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004640 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.008687 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007426 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006727 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007371 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013933 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.015701 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.009040 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006727 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007665 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004229 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004045 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004427 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004517 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.005489 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005607 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008447 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006770 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.004045 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.008511 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.017139 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006137 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004640 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.008687 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007426 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006727 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007371 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013933 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.015701 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.009040 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006727 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007665 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004229 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004045 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004427 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004517 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.005489 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005607 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008447 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006770 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.004045 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004790 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008072 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005334 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005040 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004018 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004746 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004905 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.004728 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006160 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006655 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004355 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004905 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005607 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006655 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009060 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004794 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005144 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009060 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005144 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004790 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004905 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005607 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006655 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008072 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005334 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005040 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004018 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004746 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004905 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.004728 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006160 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006655 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004355 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009060 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005144 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009060 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004794 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.003972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1855 % Double Excitation Contribution (+/-): 0.2912 % / 0.5234 % ||T1||/||T2|| : 11.0350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.669266 | | 3 3 | 1 1 | 110 | | 0.669266 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.031377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9803 % Double Excitation Contribution (+/-): 0.1950 % / 0.8247 % ||T1||/||T2|| : 9.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.683907 | | 3 3 | 1 1 | 110 | | 0.683907 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.039013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020196 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3147847054 8.5657275626 2 0.4274562884 11.6316772974 3 0.4766155349 12.9693684407 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.037203954830318 @@ 2 2 -459.924532371820305 @@ 2 3 -459.875373125346869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5574 % Double Excitation Contribution : 4.4426 % ||T1||/||T2|| : 4.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.904148 | | 1 2 | 2 1 | 48 | | 0.211570 | | 1 2 | 4 1 | 50 | | -0.244410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.046921 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.042654 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.042793 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.059216 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.043151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7796 % Double Excitation Contribution : 4.2204 % ||T1||/||T2|| : 4.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.287349 | | 1 2 | 2 1 | 48 | | -0.554669 | | 1 2 | 3 1 | 49 | | 0.728670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.059261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041087 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 : 95.8884 % Double Excitation Contribution : 4.1116 % ||T1||/||T2|| : 4.8293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.761952 | | 1 2 | 3 1 | 49 | | 0.600732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045315 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.055306 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.058276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195845 Printed all double excitations greater than 0.040554 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.2939793429 7.9995848502 2 0.4038235850 10.9885987237 3 0.4684807431 12.7480094949 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.058009317322160 @@ 2 2 -459.948165075277075 @@ 2 3 -459.883507917169254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8603 % Double Excitation Contribution (+/-): 0.2057 % / 0.9341 % ||T1||/||T2|| : 9.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.875555 | | 1 2 | 2 1 | 48 | | 0.281050 | | 1 2 | 3 1 | 49 | | -0.221491 | | 1 2 | 4 1 | 50 | | -0.290479 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.028263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9419 % Double Excitation Contribution (+/-): 0.2178 % / 0.8403 % ||T1||/||T2|| : 9.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.366645 | | 1 2 | 2 1 | 48 | | -0.495361 | | 1 2 | 3 1 | 49 | | 0.754329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004641 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005613 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004876 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004444 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.009137 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.011476 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008449 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004908 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.010227 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005232 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006913 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.005442 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.010548 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004855 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006542 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005887 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012845 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | -0.004149 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.010575 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006793 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004580 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004617 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016690 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.007655 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008448 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005543 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005123 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006652 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017464 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008450 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.006281 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007191 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007077 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004555 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009559 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006450 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014532 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.005774 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006642 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008043 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004325 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004940 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005218 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004749 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004387 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006049 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004220 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.006165 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.004707 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006029 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005527 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006242 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005548 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005206 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007865 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005202 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.011275 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006655 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004575 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006811 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004137 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005296 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005219 | | 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004148 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.016379 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005762 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008504 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.012216 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.016105 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005195 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006579 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006630 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007430 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.005155 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.008838 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.011393 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010874 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005381 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | -0.004966 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | 0.004200 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.014728 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.006378 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.010776 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005436 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004727 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.006694 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008155 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005259 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005274 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009245 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005543 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004351 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005615 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004187 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.006758 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004584 | | 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.004558 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005561 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005694 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008126 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.004372 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.012514 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005670 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005745 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004887 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004669 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008043 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006657 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004400 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004202 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007077 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004555 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009559 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006450 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014532 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005694 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008126 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006642 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007116 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008159 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005197 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004349 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004617 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005543 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.005774 | | 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004148 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006793 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006693 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004690 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.004115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.2405 % / 0.9283 % ||T1||/||T2|| : 9.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.792970 | | 1 2 | 3 1 | 49 | | 0.574394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023549 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.030334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3147847054 8.5657275626 2 0.4274562884 11.6316772974 3 0.4766155349 12.9693684407 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.037203954830318 @@ 3 2 -459.924532371820305 @@ 3 3 -459.875373125346925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5574 % Double Excitation Contribution : 4.4426 % ||T1||/||T2|| : 4.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.904148 | | 1 3 | 2 1 | 59 | | 0.211570 | | 1 3 | 4 1 | 61 | | -0.244410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.042793 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.043151 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.059216 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.046921 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.042654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7796 % Double Excitation Contribution : 4.2204 % ||T1||/||T2|| : 4.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.287349 | | 1 3 | 2 1 | 59 | | -0.554669 | | 1 3 | 3 1 | 60 | | 0.728670 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.059261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041087 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 : 95.8884 % Double Excitation Contribution : 4.1116 % ||T1||/||T2|| : 4.8293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.761952 | | 1 3 | 3 1 | 60 | | 0.600732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045315 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.058276 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.055306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195845 Printed all double excitations greater than 0.040554 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.2939793429 7.9995848502 2 0.4038235850 10.9885987237 3 0.4684807431 12.7480094949 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.058009317322217 @@ 3 2 -459.948165075277132 @@ 3 3 -459.883507917169254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8603 % Double Excitation Contribution (+/-): 0.2057 % / 0.9341 % ||T1||/||T2|| : 9.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.875555 | | 1 3 | 2 1 | 59 | | 0.281050 | | 1 3 | 3 1 | 60 | | -0.221491 | | 1 3 | 4 1 | 61 | | -0.290479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.028263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9419 % Double Excitation Contribution (+/-): 0.2178 % / 0.8403 % ||T1||/||T2|| : 9.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.366645 | | 1 3 | 2 1 | 59 | | -0.495361 | | 1 3 | 3 1 | 60 | | 0.754329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004641 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004876 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004444 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006642 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005694 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008126 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004137 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005296 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005219 | | 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004148 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.016105 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006579 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007430 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.016379 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005762 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008504 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.011393 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010874 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005381 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | -0.004966 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | 0.004200 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.010548 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006542 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005887 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.014728 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.006378 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.010776 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005436 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004727 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.006694 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008155 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005259 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004887 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004669 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008448 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005543 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005123 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004351 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004187 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.006758 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004584 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006242 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005613 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.010227 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007077 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004555 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009559 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006450 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014532 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.005774 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005548 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005206 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007865 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005202 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.011275 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006655 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004575 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006811 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007077 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004555 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009559 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006450 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014532 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006657 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004400 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004202 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.009137 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.011476 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008449 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004908 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005232 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006913 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.005155 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.008838 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.012514 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005670 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005745 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012845 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | -0.004149 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.010575 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006793 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004580 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004617 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017464 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009245 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005543 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016690 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.007655 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008450 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.006281 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007191 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006642 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005615 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004325 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004940 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004749 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004387 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006049 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004220 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.006165 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.004707 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006029 | | 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.004558 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005561 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005694 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008126 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.004372 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.005774 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004617 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005543 | | 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004148 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006793 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008043 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006630 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005274 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005543 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006693 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007116 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005195 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004855 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005527 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004690 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.012216 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.005442 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006652 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008043 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008159 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005218 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005197 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.004115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.2405 % / 0.9283 % ||T1||/||T2|| : 9.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.792970 | | 1 3 | 3 1 | 60 | | 0.574394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023549 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.030334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.5116897468 13.9237862965 2 0.5148821802 14.0106568295 3 0.5497484675 14.9594167682 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.840298913449487 @@ 4 2 -459.837106480003285 @@ 4 3 -459.802240192740953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8832 % Double Excitation Contribution : 4.1168 % ||T1||/||T2|| : 4.8261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684490 | | 3 2 | 1 1 | 23 | | 0.684490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.048445 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058676 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.048445 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195840 Printed all double excitations greater than 0.040580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0896 % Double Excitation Contribution : 3.9104 % ||T1||/||T2|| : 4.9571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.681884 | | 3 2 | 1 1 | 23 | | 0.681884 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.045578 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.045578 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045578 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.045578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0577 % Double Excitation Contribution : 3.9423 % ||T1||/||T2|| : 4.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.678535 | | 3 2 | 2 1 | 24 | | -0.678535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008112 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008112 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010127 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011145 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010127 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011145 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.011220 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.013815 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.008906 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.011606 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033575 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.012021 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016754 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.009278 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013342 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019484 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033575 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016754 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.013342 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019484 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033575 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.013342 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016754 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019484 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.011220 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.013815 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.009278 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.008906 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.011606 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033575 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013342 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.012021 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016754 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019484 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.012575 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.010394 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010099 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015456 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.012575 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.010394 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010099 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.012575 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.010394 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010099 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015456 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015456 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.012575 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.010394 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010099 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015456 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021282 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012266 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.008484 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.011036 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012307 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011971 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018189 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008938 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011379 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.014415 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.008790 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011827 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014286 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.015311 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008862 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.009663 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017427 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008339 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021282 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012266 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.009765 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012366 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008077 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.014740 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.013505 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.009765 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008639 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009443 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012366 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017427 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.009765 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012366 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.008484 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008206 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.013116 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.015271 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021282 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012266 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034472 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008938 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.012138 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015893 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017427 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017427 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012083 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.014740 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.013116 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008639 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009443 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012366 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012083 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.008484 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008077 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.015271 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021282 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012266 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018189 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008938 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011379 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017427 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.015311 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.009663 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017427 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.008484 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008206 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.011036 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012307 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.013505 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.009765 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034472 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008938 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.012138 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015893 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017427 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011971 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.014415 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.008790 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011827 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014286 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008862 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017427 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196018 Printed all double excitations greater than 0.007942 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.4995327598 13.5929778520 2 0.5155057023 14.0276237270 3 0.5271512249 14.3445145188 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.852455900464122 @@ 4 2 -459.836482957975932 @@ 4 3 -459.824837435301617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9802 % Double Excitation Contribution (+/-): 0.1950 % / 0.8248 % ||T1||/||T2|| : 9.8518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683908 | | 3 2 | 1 1 | 23 | | 0.683908 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.021579 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.021579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7839 % Double Excitation Contribution (+/-): 0.2063 % / 1.0098 % ||T1||/||T2|| : 9.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.692244 | | 3 2 | 1 1 | 23 | | -0.692243 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028266 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0765 % Double Excitation Contribution (+/-): 0.1561 % / 0.7674 % ||T1||/||T2|| : 10.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.678639 | | 3 2 | 2 1 | 24 | | 0.678639 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003883 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003883 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005510 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005618 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005510 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005618 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004761 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.003956 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008803 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005970 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004336 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.005960 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005290 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016791 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008469 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006244 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009238 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005290 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016791 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006244 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008469 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009238 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004761 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.003956 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008803 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004336 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.005960 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005970 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005355 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004814 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.007302 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005575 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005766 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.007302 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005182 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005575 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005766 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008047 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004012 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006104 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008047 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004005 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004057 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004012 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004814 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005355 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004359 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.006368 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.005172 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006399 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006096 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004147 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009327 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004159 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004082 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005781 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007078 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004353 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003988 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005680 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006969 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005246 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004235 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004727 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004825 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004326 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005583 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007435 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006613 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006536 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005040 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004282 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004838 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.004472 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006198 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008849 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004887 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.006679 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.007609 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006484 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010964 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006093 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016466 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004172 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007119 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005876 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.003883 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003848 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004052 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007435 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.006679 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004282 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004838 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.004472 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006198 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004052 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004359 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.007609 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006484 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010964 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006093 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005583 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009327 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004159 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005781 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008849 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004082 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005246 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004825 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004887 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.006368 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.005172 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006399 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006096 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006613 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006536 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005040 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016466 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004172 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007119 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005876 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004147 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007078 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004353 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003988 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005680 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006969 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.003883 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004235 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004727 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003848 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.003844 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3519886602494466 Iter. 1: Coupled cluster CC3 energy : -460.3611372064614216 Iter. 2: Coupled cluster CC3 energy : -460.3615903736787800 Iter. 3: Coupled cluster CC3 energy : -460.3617143897529900 Iter. 4: Coupled cluster CC3 energy : -460.3617191076303357 Iter. 5: Coupled cluster CC3 energy : -460.3617171397448828 Iter. 6: Coupled cluster CC3 energy : -460.3617171418922567 CC3 energy converged to within 0.10D-07 is -460.361717141892 Final 2-norm of the CC vector function: 1.26675986D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1098112090 Total RSTAR energy: -460.3519886602 Total CC3 energy: -460.3617171419 +--------------------------------------------+ ! 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: 21356 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= 0.554193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4748032551 12.9200537980 2 0.5099124087 13.8754224674 3 0.5532127516 15.0536847330 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.886913886815137 @@ 1 2 -459.851804733159781 @@ 1 3 -459.808504390314567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5187 % Double Excitation Contribution : 5.4813 % ||T1||/||T2|| : 4.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.892935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.056991 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049327 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.047480 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.047480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8986 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8951 % Double Excitation Contribution : 4.1049 % ||T1||/||T2|| : 4.8334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.684706 | | 3 3 | 1 1 | 110 | | -0.684706 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059839 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7011 % Double Excitation Contribution : 4.2989 % ||T1||/||T2|| : 4.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.681798 | | 3 3 | 2 1 | 111 | | 0.681798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.016100 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.013981 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.016463 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.015957 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.016175 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.009613 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009689 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.015883 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013260 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008707 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.017336 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015751 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.009513 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010517 | | 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | -0.008453 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.016100 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.013981 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.016463 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.015957 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.016175 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.009613 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009689 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.015883 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013260 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008707 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.017336 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015751 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.009513 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010517 | | 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | 0.008453 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.009134 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.035948 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014070 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.012186 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.025998 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.019811 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.013185 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022486 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008556 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010604 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024266 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024266 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010609 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010609 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.009134 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.035948 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014070 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.012186 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.025998 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.019811 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.013185 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022486 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008556 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010604 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008958 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.033487 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.008816 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013483 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009306 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.009565 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010399 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.012745 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.015130 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.009860 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.012944 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.019784 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.012598 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012747 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.009936 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010594 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.035018 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.017006 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.013293 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.020100 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.013103 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.012926 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.010568 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.010598 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.009290 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.010115 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.016085 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.022293 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022174 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008958 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.033487 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.008816 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013483 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009306 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.009565 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010399 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.035018 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.017006 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.013293 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.020100 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.012745 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.015130 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.009860 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.012944 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.019784 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.012598 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012747 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.009936 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010594 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022174 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.013103 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.012926 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.010568 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.010598 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.009290 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.010115 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.016085 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.022293 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.022341 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012599 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.010368 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013288 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.022341 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012599 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.010368 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013288 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017453 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010096 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010096 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012598 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012598 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.008294 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= 0.553213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474804 12.920067 2 0.509913 13.875432 3 0.553213 15.053703 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 -459.808503715612176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5187 % Double Excitation Contribution : 5.4813 % ||T1||/||T2|| : 4.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.892935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.056991 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049327 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.047480 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.047480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8986 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8951 % Double Excitation Contribution : 4.1049 % ||T1||/||T2|| : 4.8334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.684707 | | 3 3 | 1 1 | 110 | | -0.684707 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059839 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7011 % Double Excitation Contribution : 4.2989 % ||T1||/||T2|| : 4.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.681798 | | 3 3 | 2 1 | 111 | | 0.681798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.016100 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.013981 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.016463 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.015957 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.016175 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.009613 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009689 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.015883 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013260 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008707 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.017336 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015751 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.009513 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010517 | | 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | -0.008453 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.016100 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.013981 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.016463 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.015957 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.016175 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.009613 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009689 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.015883 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013260 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008707 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.017336 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015751 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.009513 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010517 | | 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | 0.008453 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.009134 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.035948 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014070 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.012186 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.025998 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.019811 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.013185 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022486 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008556 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010605 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024266 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024266 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010609 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010609 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.009134 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.035948 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014070 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.012186 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.025998 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.019811 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.013185 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022486 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008556 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010605 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008958 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.033487 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.008816 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013483 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009306 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.009565 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010399 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.012745 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.015130 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.009860 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.012944 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.019784 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.012598 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012747 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.009936 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010594 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.035018 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.017006 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.013293 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.020100 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.013103 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.012926 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.010568 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.010598 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.009290 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.010115 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.016085 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.022293 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022174 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008958 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.033487 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.008816 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013483 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009306 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.009565 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010399 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.035018 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.017006 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.013293 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.020100 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.012745 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.015130 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.009860 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.012944 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.019784 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.012598 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012747 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.009936 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010594 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022174 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.013103 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.012926 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.010568 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.010598 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.009290 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.010115 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.016085 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.022293 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.022341 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012599 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.010368 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013288 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.022341 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012599 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.010368 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013288 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017453 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010096 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010096 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012598 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012598 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.008294 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= 0.509913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474860 12.921609 2 0.509965 13.876850 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.851752288227772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5373 % Double Excitation Contribution : 5.4627 % ||T1||/||T2|| : 4.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.893044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.056875 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049243 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.047273 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.047273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8987 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9071 % Double Excitation Contribution : 4.0929 % ||T1||/||T2|| : 4.8407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.684750 | | 3 3 | 1 1 | 110 | | -0.684750 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059705 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040462 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474904 12.922794 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.886813186742017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5534 % Double Excitation Contribution : 5.4466 % ||T1||/||T2|| : 4.1665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.893122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.056763 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.049155 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.047117 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.047117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8987 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046676 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.499535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079177484 11.1000065772 2 0.4791635680 13.0387039479 3 0.4982437433 13.5579019279 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.953799393512895 @@ 1 2 -459.882553573906023 @@ 1 3 -459.863473398638973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8188 % Double Excitation Contribution (+/-): 0.2565 % / 0.9247 % ||T1||/||T2|| : 9.1466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.806761 | | 1 1 | 2 2 | 45 | | 0.311976 | | 1 1 | 3 2 | 46 | | -0.319015 | | 1 1 | 4 2 | 47 | | -0.331919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005263 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.013786 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005979 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014838 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018870 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010725 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.011143 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008821 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004870 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004997 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005921 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005788 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005766 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.007021 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004839 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.006009 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007292 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004656 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004422 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005088 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.006276 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009143 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006641 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005499 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006660 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009906 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008060 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005635 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004773 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009333 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004985 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005574 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005125 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005972 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.007008 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010191 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.005089 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009442 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018980 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006319 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004712 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009022 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008024 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007309 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008104 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016644 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.018599 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010526 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007322 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008317 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004652 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004858 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004954 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.006244 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.006055 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.009303 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.007505 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009442 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018980 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006319 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004712 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009022 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008024 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007309 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008104 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016644 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.018599 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010526 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007322 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008317 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004652 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004858 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004954 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.006244 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.006055 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.009303 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.007505 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.005027 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008873 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005584 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005980 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004693 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.005501 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005450 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005258 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006499 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.007171 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004422 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005450 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.006055 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.007171 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010983 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005479 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005290 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010983 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005290 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.005027 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005450 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.006055 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.007171 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008873 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005584 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005980 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004693 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.005501 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005450 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005258 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006499 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.007171 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004422 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010983 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005290 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010983 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005479 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.004347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0368 % Double Excitation Contribution (+/-): 0.3624 % / 0.6007 % ||T1||/||T2|| : 10.1403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.669655 | | 3 3 | 1 1 | 110 | | 0.669655 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7727 % Double Excitation Contribution (+/-): 0.2365 % / 0.9908 % ||T1||/||T2|| : 8.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.684687 | | 3 3 | 1 1 | 110 | | 0.684687 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.045477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 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= 0.498244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407917 11.099989 2 0.479163 13.038691 3 0.498243 13.557886 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 -459.863473970968414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8188 % Double Excitation Contribution (+/-): 0.2565 % / 0.9247 % ||T1||/||T2|| : 9.1466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.806761 | | 1 1 | 2 2 | 45 | | 0.311976 | | 1 1 | 3 2 | 46 | | -0.319015 | | 1 1 | 4 2 | 47 | | -0.331919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005263 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.013786 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005979 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014838 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018870 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010725 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.011143 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008821 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004870 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004997 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005921 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005788 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005766 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.007021 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004839 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.006009 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007292 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004656 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004422 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005088 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.006276 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009143 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006641 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005499 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006660 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009906 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008060 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005635 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004773 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009333 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004985 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005574 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005125 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005972 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.007008 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010191 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.005089 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009442 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018980 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006319 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004712 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009022 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008024 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007309 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008104 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016644 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.018599 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010526 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007322 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008317 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004652 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004858 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004954 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.006244 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.006055 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.009303 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.007505 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009442 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018980 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006319 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004712 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009022 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008024 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007309 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008104 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016644 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.018599 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010526 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007322 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008317 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004652 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004858 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004954 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.006244 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.006055 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.009303 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.007505 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.005027 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008873 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005584 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005980 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004693 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.005501 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005450 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005258 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006499 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.007171 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004422 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005450 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.006055 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.007171 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010983 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005479 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005290 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010983 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005290 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.005027 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005450 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.006055 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.007171 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008873 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005584 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005980 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004693 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.005501 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005450 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005258 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006499 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.007171 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004422 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010983 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005290 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010983 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005479 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.004347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0368 % Double Excitation Contribution (+/-): 0.3624 % / 0.6007 % ||T1||/||T2|| : 10.1403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.669655 | | 3 3 | 1 1 | 110 | | 0.669655 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7727 % Double Excitation Contribution (+/-): 0.2365 % / 0.9908 % ||T1||/||T2|| : 8.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.684687 | | 3 3 | 1 1 | 110 | | 0.684687 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.045477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 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= 0.479163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407932 11.100386 2 0.479176 13.039044 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.882541084847674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8201 % Double Excitation Contribution (+/-): 0.2561 % / 0.9237 % ||T1||/||T2|| : 9.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.806784 | | 1 1 | 2 2 | 45 | | 0.311969 | | 1 1 | 3 2 | 46 | | -0.319004 | | 1 1 | 4 2 | 47 | | -0.331906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005260 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.013774 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005975 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014829 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018857 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010719 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.011136 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008819 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004868 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004996 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005919 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005787 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005764 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.007019 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004838 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.006005 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007289 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004653 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004421 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005086 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.006273 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009140 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006638 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005497 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006655 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009897 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008053 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005633 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004771 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009331 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004983 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005573 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005123 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005971 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.007005 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010188 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.005087 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009435 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018967 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006319 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004712 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009021 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008021 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007305 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008100 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016622 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.018575 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010515 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007318 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008313 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004647 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004855 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004951 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.006239 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.006052 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.009298 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.007500 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009435 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018967 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006319 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004712 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009021 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008021 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007305 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008100 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016622 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.018575 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010515 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007318 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008313 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004647 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004855 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004951 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.006239 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.006052 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.009298 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.007500 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.005025 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008868 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005583 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005975 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004689 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.005497 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005446 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005254 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006497 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.007168 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004422 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005446 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.006052 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.007168 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010974 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005475 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005289 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010974 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005289 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.005025 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005446 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.006052 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.007168 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008868 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005583 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005975 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004689 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.005497 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005446 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005254 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006497 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.007168 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004422 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010974 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005289 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010974 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005475 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.004345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.3619 % / 0.6002 % ||T1||/||T2|| : 10.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.669660 | | 3 3 | 1 1 | 110 | | 0.669660 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407988 11.101910 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.953729445082331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8257 % Double Excitation Contribution (+/-): 0.2548 % / 0.9196 % ||T1||/||T2|| : 9.1736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.806839 | | 1 1 | 2 2 | 45 | | 0.311951 | | 1 1 | 3 2 | 46 | | -0.318975 | | 1 1 | 4 2 | 47 | | -0.331905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005259 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.013730 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005963 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.014793 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018813 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.010702 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.011112 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008810 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004865 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.004994 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005914 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005785 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.005752 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.007005 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004830 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005993 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007276 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004645 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | 0.004416 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005080 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.006262 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009124 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006627 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005496 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006636 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009862 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008033 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005619 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.004768 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.009323 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | 0.004980 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005568 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005114 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005965 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006992 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010176 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | 0.005084 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009412 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018922 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006315 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004714 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009016 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008007 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007292 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008084 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016516 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.018468 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010467 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007307 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008301 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004629 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004845 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004940 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | 0.006219 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.006042 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.009277 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.007481 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009412 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018922 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006315 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004714 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009016 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008007 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007292 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008084 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016516 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.018468 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010467 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007307 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008301 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004629 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004845 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004940 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | 0.006219 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.006042 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.009277 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.007481 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.005020 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008849 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005577 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005948 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004670 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.005478 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005433 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005236 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006489 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.007156 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004420 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005433 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.006042 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.007156 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010918 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005456 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005286 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010918 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005286 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.005020 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005433 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.006042 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.007156 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008849 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005577 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005948 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004670 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.005478 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005433 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005236 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006489 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.007156 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004420 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010918 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005286 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010918 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005456 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.004335 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.476616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122460388 8.4966469285 2 0.4255580596 11.5800238622 3 0.4744235418 12.9097212752 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.049471103139467 @@ 2 2 -459.936159082338008 @@ 2 3 -459.887293600054704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6553 % Double Excitation Contribution : 5.3447 % ||T1||/||T2|| : 4.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.898984 | | 1 2 | 2 1 | 48 | | 0.211920 | | 1 2 | 4 1 | 50 | | -0.244467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.056514 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.046388 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.048866 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.046384 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067806 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.052300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9959 % Double Excitation Contribution : 5.0041 % ||T1||/||T2|| : 4.3570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.284773 | | 1 2 | 2 1 | 48 | | -0.551105 | | 1 2 | 3 1 | 49 | | 0.727353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0444 % Double Excitation Contribution : 4.9556 % ||T1||/||T2|| : 4.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.761472 | | 1 2 | 3 1 | 49 | | 0.594436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.054054 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.061515 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.065865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 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= 0.474424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312248 8.496691 2 0.425559 11.580059 3 0.474425 12.909748 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 -459.887292619896414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6553 % Double Excitation Contribution : 5.3447 % ||T1||/||T2|| : 4.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.898988 | | 1 2 | 2 1 | 48 | | 0.211914 | | 1 2 | 4 1 | 50 | | -0.244466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.056514 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.046388 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.048866 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.046384 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067806 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.052301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9959 % Double Excitation Contribution : 5.0041 % ||T1||/||T2|| : 4.3570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.284763 | | 1 2 | 2 1 | 48 | | -0.551112 | | 1 2 | 3 1 | 49 | | 0.727351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0444 % Double Excitation Contribution : 4.9556 % ||T1||/||T2|| : 4.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.761466 | | 1 2 | 3 1 | 49 | | 0.594444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.054054 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.061516 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.065865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 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= 0.425559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312317 8.498569 2 0.425617 11.581631 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.936100032908996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6751 % Double Excitation Contribution : 5.3249 % ||T1||/||T2|| : 4.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.899144 | | 1 2 | 2 1 | 48 | | 0.211842 | | 1 2 | 4 1 | 50 | | -0.244414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.056300 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.046248 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.048756 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.046317 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067562 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.052041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0134 % Double Excitation Contribution : 4.9866 % ||T1||/||T2|| : 4.3650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.284721 | | 1 2 | 2 1 | 48 | | -0.551204 | | 1 2 | 3 1 | 49 | | 0.727412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044661 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312468 8.502682 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312468 8.502678 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 -460.049249447745922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7164 % Double Excitation Contribution : 5.2836 % ||T1||/||T2|| : 4.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.899440 | | 1 2 | 2 1 | 48 | | 0.211737 | | 1 2 | 4 1 | 50 | | -0.244366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.055819 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.048502 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.046183 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067072 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.051513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045972 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.468481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2923758978 7.9559528876 2 0.4027082676 10.9582493955 3 0.4667520987 12.7009706879 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.069341244133852 @@ 2 2 -459.959008874245342 @@ 2 3 -459.894965043214825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6195 % Double Excitation Contribution (+/-): 0.2577 % / 1.1229 % ||T1||/||T2|| : 8.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.874924 | | 1 2 | 2 1 | 48 | | 0.279854 | | 1 2 | 3 1 | 49 | | -0.220966 | | 1 2 | 4 1 | 50 | | -0.290399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024622 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032681 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.024338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7193 % Double Excitation Contribution (+/-): 0.2757 % / 1.0050 % ||T1||/||T2|| : 8.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.363898 | | 1 2 | 2 1 | 48 | | -0.496832 | | 1 2 | 3 1 | 49 | | 0.753477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.006367 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005336 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004733 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.011536 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.013882 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009970 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005318 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.011233 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005635 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.007472 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006684 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012679 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.005716 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007693 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.006325 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.014209 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.011343 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.007326 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004749 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004811 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018669 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008307 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008823 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005712 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005248 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007823 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020304 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009922 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007255 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008067 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007604 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004863 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010288 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006898 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015531 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006164 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007273 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009154 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004585 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005216 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005771 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.005225 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004763 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006586 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004611 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.006668 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005214 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006452 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006054 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006800 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.006122 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005652 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008357 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005544 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.012076 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.007413 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004687 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006964 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004547 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005723 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005575 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019325 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006798 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008967 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015420 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019780 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006406 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008075 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007235 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.008054 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.006532 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.010672 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004719 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013229 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.012341 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005785 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | -0.005326 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017827 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007668 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012772 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006072 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005541 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.007570 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008799 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005596 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005645 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009860 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005712 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004752 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006330 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004913 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007323 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004896 | | 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.004794 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005951 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005860 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008330 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014288 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.006401 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.006020 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004948 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004788 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009154 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007573 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004703 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007604 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004863 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010288 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006898 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015531 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005860 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008330 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007273 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007890 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004633 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009133 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005928 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004646 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004811 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005712 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006164 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.007326 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.007500 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004961 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.004527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5560 % Double Excitation Contribution (+/-): 0.3088 % / 1.1352 % ||T1||/||T2|| : 8.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.792744 | | 1 2 | 3 1 | 49 | | 0.572605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.024604 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027929 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.034704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024033 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= 0.466752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292375 7.955926 2 0.402707 10.958216 3 0.466751 12.700931 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.894966517885052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6194 % Double Excitation Contribution (+/-): 0.2577 % / 1.1229 % ||T1||/||T2|| : 8.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.874929 | | 1 2 | 2 1 | 48 | | 0.279847 | | 1 2 | 3 1 | 49 | | -0.220958 | | 1 2 | 4 1 | 50 | | -0.290398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024623 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032681 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.024338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7193 % Double Excitation Contribution (+/-): 0.2757 % / 1.0050 % ||T1||/||T2|| : 8.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.363886 | | 1 2 | 2 1 | 48 | | -0.496840 | | 1 2 | 3 1 | 49 | | 0.753477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.006367 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005336 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004733 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.011536 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.013882 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009969 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005318 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.011233 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005635 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.007472 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006685 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012679 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.005716 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007693 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.006325 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.014208 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.011343 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.007326 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004749 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004811 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018669 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008307 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008823 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005712 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005248 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007823 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020304 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009922 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007255 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008067 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007604 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004863 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010288 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006898 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015531 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006164 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007273 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009154 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004585 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005216 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005771 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.005225 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004763 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006586 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004611 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.006668 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005214 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006452 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006054 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006800 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.006122 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005652 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008357 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005544 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.012076 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.007413 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004687 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006964 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004547 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005722 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005575 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019324 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006798 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008967 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015419 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019779 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006406 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008075 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007234 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.008054 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.006532 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.010672 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004719 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013229 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.012341 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005786 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | -0.005326 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017827 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007668 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012772 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006072 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005541 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.007570 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008799 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005596 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005645 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009860 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005712 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004752 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006330 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004913 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007324 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004896 | | 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.004794 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005951 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005860 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008330 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014289 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.006401 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.006021 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004948 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004788 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009154 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007573 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004703 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007604 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004863 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010288 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006898 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015531 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005860 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008330 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007273 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007890 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004633 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009132 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005928 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004646 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004811 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005712 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006164 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.007326 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.007500 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004961 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.004527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5560 % Double Excitation Contribution (+/-): 0.3088 % / 1.1352 % ||T1||/||T2|| : 8.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.792740 | | 1 2 | 3 1 | 49 | | 0.572612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.024604 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027928 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.034704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024033 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= 0.402707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292446 7.957872 2 0.402761 10.959690 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.958955922960399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6263 % Double Excitation Contribution (+/-): 0.2562 % / 1.1176 % ||T1||/||T2|| : 8.4731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.875028 | | 1 2 | 2 1 | 48 | | 0.279785 | | 1 2 | 3 1 | 49 | | -0.220871 | | 1 2 | 4 1 | 50 | | -0.290342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024496 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032528 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.024192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7259 % Double Excitation Contribution (+/-): 0.2739 % / 1.0003 % ||T1||/||T2|| : 8.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.363822 | | 1 2 | 2 1 | 48 | | -0.496906 | | 1 2 | 3 1 | 49 | | 0.753507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.006347 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005326 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004728 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.011443 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.013809 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009923 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005309 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.011211 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005620 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.007463 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006644 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012612 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.005686 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007657 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.006318 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.014176 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.011329 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.007315 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004748 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004808 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018609 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008291 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008817 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005709 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005246 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007784 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020219 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009881 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007230 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008045 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007588 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004858 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010276 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006889 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015511 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006158 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007260 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009125 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004580 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005212 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005753 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.005216 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004754 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006574 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004603 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.006658 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005202 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006445 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006041 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006788 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.006110 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005639 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008349 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005537 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.012059 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.007395 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004686 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006962 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004536 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005709 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005566 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019207 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006763 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008956 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015293 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019644 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006365 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008026 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007220 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.008041 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.006495 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.010619 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004700 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013177 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.012305 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005779 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | -0.005320 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017727 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007631 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012709 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006050 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005515 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.007549 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008784 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005590 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005639 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009849 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005709 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004744 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006313 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004888 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007309 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004890 | | 1 1 2 1 | 1 28 1 2 | 47 71 | (-) 7047 | 0.004791 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005940 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005858 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008327 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014235 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.006374 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.006018 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004948 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004788 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009125 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007551 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004697 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007588 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004858 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010276 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006889 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015511 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005858 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008327 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007260 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007870 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004610 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009108 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005909 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004641 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004808 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005709 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006158 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.007315 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.007479 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004955 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.004515 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292564 7.961071 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292564 7.961072 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 -460.069153109982494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6369 % Double Excitation Contribution (+/-): 0.2538 % / 1.1093 % ||T1||/||T2|| : 8.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.875167 | | 1 2 | 2 1 | 48 | | 0.279706 | | 1 2 | 3 1 | 49 | | -0.220731 | | 1 2 | 4 1 | 50 | | -0.290281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024296 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032295 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.023969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023351 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.476616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122460388 8.4966469285 2 0.4255580596 11.5800238622 3 0.4744235418 12.9097212752 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.049471103139581 @@ 3 2 -459.936159082338065 @@ 3 3 -459.887293600054761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6553 % Double Excitation Contribution : 5.3447 % ||T1||/||T2|| : 4.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.898984 | | 1 3 | 2 1 | 59 | | 0.211920 | | 1 3 | 4 1 | 61 | | -0.244467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.046384 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.052300 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067806 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.056514 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.046388 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.048866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9959 % Double Excitation Contribution : 5.0041 % ||T1||/||T2|| : 4.3570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.284773 | | 1 3 | 2 1 | 59 | | -0.551105 | | 1 3 | 3 1 | 60 | | 0.727353 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0444 % Double Excitation Contribution : 4.9556 % ||T1||/||T2|| : 4.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.761472 | | 1 3 | 3 1 | 60 | | 0.594436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.054054 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.065865 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.061515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 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= 0.474424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312248 8.496691 2 0.425559 11.580059 3 0.474425 12.909748 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 -459.887292619896471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6553 % Double Excitation Contribution : 5.3447 % ||T1||/||T2|| : 4.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.898988 | | 1 3 | 2 1 | 59 | | 0.211914 | | 1 3 | 4 1 | 61 | | -0.244466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.046384 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.052301 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067806 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.056514 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.046388 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.048866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9959 % Double Excitation Contribution : 5.0041 % ||T1||/||T2|| : 4.3570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.284763 | | 1 3 | 2 1 | 59 | | -0.551112 | | 1 3 | 3 1 | 60 | | 0.727351 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0444 % Double Excitation Contribution : 4.9556 % ||T1||/||T2|| : 4.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.761466 | | 1 3 | 3 1 | 60 | | 0.594444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.054054 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.065865 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.061516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 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= 0.425559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312317 8.498569 2 0.425617 11.581631 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.936100032909053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6751 % Double Excitation Contribution : 5.3249 % ||T1||/||T2|| : 4.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.899144 | | 1 3 | 2 1 | 59 | | 0.211842 | | 1 3 | 4 1 | 61 | | -0.244414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.046317 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.052041 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067562 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.056300 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.046248 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.048756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0134 % Double Excitation Contribution : 4.9866 % ||T1||/||T2|| : 4.3650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.284721 | | 1 3 | 2 1 | 59 | | -0.551204 | | 1 3 | 3 1 | 60 | | 0.727412 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044661 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312468 8.502682 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312468 8.502678 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 -460.049249447745979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7164 % Double Excitation Contribution : 5.2836 % ||T1||/||T2|| : 4.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.899440 | | 1 3 | 2 1 | 59 | | 0.211737 | | 1 3 | 4 1 | 61 | | -0.244366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.046183 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.051513 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067072 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.055819 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.048502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045972 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.468481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2923758978 7.9559528876 2 0.4027082676 10.9582493955 3 0.4667520987 12.7009706879 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.069341244133909 @@ 3 2 -459.959008874245399 @@ 3 3 -459.894965043214825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6195 % Double Excitation Contribution (+/-): 0.2577 % / 1.1229 % ||T1||/||T2|| : 8.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.874924 | | 1 3 | 2 1 | 59 | | 0.279854 | | 1 3 | 3 1 | 60 | | -0.220966 | | 1 3 | 4 1 | 61 | | -0.290399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.024338 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032681 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7193 % Double Excitation Contribution (+/-): 0.2757 % / 1.0050 % ||T1||/||T2|| : 8.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.363898 | | 1 3 | 2 1 | 59 | | -0.496832 | | 1 3 | 3 1 | 60 | | 0.753477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005336 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004733 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007273 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005860 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008330 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004547 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005723 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005575 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019780 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008075 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.008054 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019325 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006798 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008967 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.004719 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013229 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.012341 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005785 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | -0.005326 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012679 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007693 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.006325 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017827 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007668 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012772 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006072 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005541 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.007570 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008799 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005596 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004948 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004788 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008823 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005712 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005248 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004752 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004913 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007323 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004896 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006800 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.006367 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.011233 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007604 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004863 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010288 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006898 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015531 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006164 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.006122 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005652 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008357 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005544 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.012076 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.007413 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004687 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006964 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007604 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004863 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010288 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006898 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015531 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007573 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004703 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.011536 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.013882 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009970 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005318 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005635 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.007472 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.006532 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.010672 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014288 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.006401 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.006020 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.014209 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.011343 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.007326 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004749 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004811 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020304 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009860 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005712 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018669 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008307 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009922 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007255 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008067 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007273 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006330 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004585 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005216 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.005225 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004763 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006586 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004611 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.006668 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005214 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006452 | | 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.004794 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005951 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005860 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008330 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006164 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004811 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005712 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.007326 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009154 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007235 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005645 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005712 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.007500 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007890 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006406 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.005716 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006054 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004961 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015420 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006684 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007823 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004633 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009154 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009133 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005771 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005928 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.004527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5560 % Double Excitation Contribution (+/-): 0.3088 % / 1.1352 % ||T1||/||T2|| : 8.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.792744 | | 1 3 | 3 1 | 60 | | 0.572605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027929 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.034704 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.024604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024033 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= 0.466752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292375 7.955926 2 0.402707 10.958216 3 0.466751 12.700931 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.894966517885166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6194 % Double Excitation Contribution (+/-): 0.2577 % / 1.1229 % ||T1||/||T2|| : 8.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.874929 | | 1 3 | 2 1 | 59 | | 0.279847 | | 1 3 | 3 1 | 60 | | -0.220958 | | 1 3 | 4 1 | 61 | | -0.290398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.024338 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032681 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7193 % Double Excitation Contribution (+/-): 0.2757 % / 1.0050 % ||T1||/||T2|| : 8.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.363886 | | 1 3 | 2 1 | 59 | | -0.496840 | | 1 3 | 3 1 | 60 | | 0.753477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005336 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004733 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007273 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005860 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008330 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004547 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005722 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005575 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019779 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008075 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.008054 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019324 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006798 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008967 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.004719 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013229 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.012341 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005786 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | -0.005326 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012679 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007693 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.006325 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017827 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007668 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012772 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006072 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005541 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.007570 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008799 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005596 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004948 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004788 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008823 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005712 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005248 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004752 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004913 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007324 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004896 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006800 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.006367 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.011233 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007604 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004863 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010288 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006898 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015531 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006164 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.006122 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005652 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008357 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005544 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.012076 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.007413 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004687 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006964 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007604 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004863 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010288 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006898 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015531 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007573 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004703 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.011536 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.013882 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009969 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005318 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005635 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.007472 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.006532 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.010672 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014289 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.006401 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.006021 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.014208 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.011343 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.007326 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004749 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004811 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020304 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009860 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005712 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018669 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008307 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009922 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007255 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008067 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007273 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006330 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004585 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005216 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.005225 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004763 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006586 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004611 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.006668 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005214 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006452 | | 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.004794 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005951 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005860 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008330 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006164 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004811 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005712 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.007326 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009154 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007234 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005645 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005712 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.007500 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007890 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006406 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.005716 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006054 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004961 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015419 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006685 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007823 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004633 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009154 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009132 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005771 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005928 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.004527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5560 % Double Excitation Contribution (+/-): 0.3088 % / 1.1352 % ||T1||/||T2|| : 8.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.792740 | | 1 3 | 3 1 | 60 | | 0.572612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027928 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.034704 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.024604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024033 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= 0.402707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292446 7.957872 2 0.402761 10.959690 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.958955922960456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6263 % Double Excitation Contribution (+/-): 0.2562 % / 1.1176 % ||T1||/||T2|| : 8.4731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.875028 | | 1 3 | 2 1 | 59 | | 0.279785 | | 1 3 | 3 1 | 60 | | -0.220871 | | 1 3 | 4 1 | 61 | | -0.290342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.024192 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032528 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7259 % Double Excitation Contribution (+/-): 0.2739 % / 1.0003 % ||T1||/||T2|| : 8.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.363822 | | 1 3 | 2 1 | 59 | | -0.496906 | | 1 3 | 3 1 | 60 | | 0.753507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004704 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005326 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004728 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007260 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005858 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008327 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004536 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005709 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005566 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019644 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008026 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.008041 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019207 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006763 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008956 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.004700 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013177 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.012305 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005779 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | -0.005320 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012612 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007657 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.006318 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017727 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007631 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012709 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006050 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005515 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.007549 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008784 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005590 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004948 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004788 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008817 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005709 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005246 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004744 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004888 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007309 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004890 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006788 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.006347 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.011211 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007588 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004858 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010276 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006889 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015511 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006158 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.006110 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005639 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008349 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005537 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.012059 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.007395 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004686 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006962 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007588 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004858 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010276 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006889 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015511 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007551 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004697 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.011443 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.013809 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009923 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005309 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.005620 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.007463 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.006495 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.010619 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014235 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.006374 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.006018 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.014176 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.011329 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.007315 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004748 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004808 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020219 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009849 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005709 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018609 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008291 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009881 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007230 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008045 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007260 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006313 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004580 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005212 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.005216 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004754 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006574 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004603 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.006658 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005202 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006445 | | 1 1 3 1 | 42 42 1 2 | 99 85 | (-) 8499 | 0.004791 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005940 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005858 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008327 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006158 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004808 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005709 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.007315 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009125 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007220 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005639 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005709 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.007479 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007870 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006365 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.005686 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006041 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004955 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015293 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006644 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007784 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004610 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009125 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009108 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005753 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005909 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.004515 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292564 7.961071 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292564 7.961072 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 -460.069153109982551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6369 % Double Excitation Contribution (+/-): 0.2538 % / 1.1093 % ||T1||/||T2|| : 8.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.875167 | | 1 3 | 2 1 | 59 | | 0.279706 | | 1 3 | 3 1 | 60 | | -0.220731 | | 1 3 | 4 1 | 61 | | -0.290281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.023969 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032295 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023351 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.549748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5099176776 13.8755658394 2 0.5131109391 13.9624589061 3 0.5487361389 14.9318699058 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.851799464335954 @@ 4 2 -459.848606202793690 @@ 4 3 -459.812981002979370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1193 % Double Excitation Contribution : 4.8807 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.681931 | | 3 2 | 1 1 | 23 | | 0.681931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055471 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063703 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055471 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3016 % Double Excitation Contribution : 4.6984 % ||T1||/||T2|| : 4.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.679416 | | 3 2 | 1 1 | 23 | | 0.679416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052691 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052691 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052691 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195245 Printed all double excitations greater than 0.043352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4830 % Double Excitation Contribution : 4.5170 % ||T1||/||T2|| : 4.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.676747 | | 3 2 | 2 1 | 24 | | -0.676747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010533 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011358 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010533 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011358 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.012120 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.014985 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.009987 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.012369 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035755 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.012576 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017237 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.010276 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014553 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020205 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035755 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.017237 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.014553 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020205 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035755 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.014553 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.017237 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020205 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.012120 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.014985 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.010276 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.009987 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.012369 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035755 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.014553 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.012576 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017237 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020205 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.015189 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.012226 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.011705 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016599 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.015189 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.012226 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.011705 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.015189 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.012226 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.011705 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016599 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016599 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.015189 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.012226 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.011705 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016599 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022682 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012696 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.009789 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.013751 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014679 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012419 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.021575 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010808 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012223 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.016009 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.009647 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013001 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015493 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017056 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009426 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010050 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017969 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008696 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022682 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012696 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.010693 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012713 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.009239 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016004 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.015654 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010693 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.009362 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.010121 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012713 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017969 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.010693 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012713 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.009789 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.014231 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.016306 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022682 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012696 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.038550 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010808 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.013448 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016614 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017969 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.008522 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017969 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012648 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016004 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.014231 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.009362 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.010121 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012713 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012648 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.009789 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.009239 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.016306 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022682 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012696 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.021575 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010808 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012223 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017969 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017056 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010050 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017969 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.009789 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.013751 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014679 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.015654 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.010693 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.038550 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010808 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.013448 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016614 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017969 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012419 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.016009 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.009647 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013001 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015493 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.008522 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009426 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017969 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.008501 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= 0.548736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509918 13.875585 2 0.513111 13.962473 3 0.548737 14.931889 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 -459.812980298054811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1193 % Double Excitation Contribution : 4.8807 % ||T1||/||T2|| : 4.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.681931 | | 3 2 | 1 1 | 23 | | 0.681931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055471 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063703 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055471 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195058 Printed all double excitations greater than 0.044184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3016 % Double Excitation Contribution : 4.6984 % ||T1||/||T2|| : 4.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.679416 | | 3 2 | 1 1 | 23 | | 0.679416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052691 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052691 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052691 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195245 Printed all double excitations greater than 0.043352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4830 % Double Excitation Contribution : 4.5170 % ||T1||/||T2|| : 4.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.676748 | | 3 2 | 2 1 | 24 | | -0.676748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010533 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011358 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010533 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011358 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.012120 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.014985 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.009987 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.012369 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035755 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.012576 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017237 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.010276 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014553 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020205 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035755 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.017237 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.014553 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020205 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035755 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.014553 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.017237 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020205 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.012120 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.014985 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.010276 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.009987 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.012369 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035755 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.014553 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.012576 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017237 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020205 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.015188 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.012226 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.011705 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016599 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.015188 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.012226 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.011705 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.015188 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.012226 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.011705 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016599 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016599 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.015188 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.012226 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.011705 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016599 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022682 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012696 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.009789 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.013751 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014679 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012419 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.021575 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010808 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012223 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.016009 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.009647 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013001 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015493 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017056 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009426 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010050 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017969 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008696 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022682 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012696 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.010693 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012713 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.009239 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016004 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.015654 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010693 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.009362 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.010121 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012713 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017969 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.010693 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012713 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.009789 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.014231 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.016306 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022682 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012696 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.038550 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010808 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.013448 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016614 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017969 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.008522 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017969 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012648 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016004 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.014231 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.009362 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.010121 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012713 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012648 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.009789 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.009239 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.016306 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022682 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012696 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.021575 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010808 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012223 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017969 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017056 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010050 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017969 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.009789 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.013751 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014679 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.015654 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.010693 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.038550 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010808 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.013448 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016614 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017969 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012419 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.016009 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.009647 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013001 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015493 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.008522 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009426 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017969 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.008501 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= 0.513111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509963 13.876787 2 0.513150 13.963515 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.848567386246032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1311 % Double Excitation Contribution : 4.8689 % ||T1||/||T2|| : 4.4203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.681974 | | 3 2 | 1 1 | 23 | | 0.681974 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055358 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063609 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055358 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3131 % Double Excitation Contribution : 4.6869 % ||T1||/||T2|| : 4.5095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.679458 | | 3 2 | 1 1 | 23 | | 0.679458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052584 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052584 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052584 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043299 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509963 13.876808 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.851753820315366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1324 % Double Excitation Contribution : 4.8676 % ||T1||/||T2|| : 4.4209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.681978 | | 3 2 | 1 1 | 23 | | 0.681978 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055344 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063598 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055344 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.527151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4982197390 13.5572487390 2 0.5141198578 13.9899129808 3 0.5267636127 14.3339670532 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.863497402889038 @@ 4 2 -459.847597284084827 @@ 4 3 -459.834953529186464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.2370 % / 0.9927 % ||T1||/||T2|| : 8.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684681 | | 3 2 | 1 1 | 23 | | 0.684681 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025220 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5360 % Double Excitation Contribution (+/-): 0.2565 % / 1.2075 % ||T1||/||T2|| : 8.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.691450 | | 3 2 | 1 1 | 23 | | -0.691450 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031031 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9272 % Double Excitation Contribution (+/-): 0.1872 % / 0.8856 % ||T1||/||T2|| : 9.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.678765 | | 3 2 | 2 1 | 24 | | 0.678765 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005676 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005731 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005676 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005731 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005086 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004320 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009415 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006157 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004848 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.006356 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005621 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017917 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008738 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006844 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009568 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005621 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017917 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006844 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008738 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009568 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005086 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004320 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009415 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004848 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.006356 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006157 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005592 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005068 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.008976 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006655 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006733 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.008976 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006096 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006655 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006733 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008691 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004187 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006690 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008691 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004254 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004345 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004187 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005068 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005592 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005040 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.007611 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.006379 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.004204 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007482 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007186 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004346 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.010911 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004800 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004522 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006163 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007849 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004766 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004559 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006235 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007554 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005945 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004498 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.005006 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005010 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004499 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006706 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.008094 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007495 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007515 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005540 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004630 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005168 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.004865 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006394 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009152 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.005588 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.007252 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008145 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006931 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011784 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006341 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018520 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.004145 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004694 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007495 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006107 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004255 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004293 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.008094 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.007252 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004630 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005168 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.004865 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006394 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004293 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005040 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008145 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006931 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011784 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006341 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006706 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.010911 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004800 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006163 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009152 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004522 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005945 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005010 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.005588 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.007611 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.006379 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.004204 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007482 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007186 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007495 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007515 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005541 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018520 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.004145 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004694 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007495 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006107 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004346 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007849 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004766 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004559 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006235 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007554 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004255 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004498 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.005006 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.004143 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= 0.526764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498220 13.557244 2 0.514120 13.989907 3 0.526764 14.333966 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 -459.834953568480557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.2370 % / 0.9927 % ||T1||/||T2|| : 8.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684681 | | 3 2 | 1 1 | 23 | | 0.684681 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025220 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5360 % Double Excitation Contribution (+/-): 0.2565 % / 1.2075 % ||T1||/||T2|| : 8.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.691450 | | 3 2 | 1 1 | 23 | | -0.691450 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031031 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9272 % Double Excitation Contribution (+/-): 0.1872 % / 0.8856 % ||T1||/||T2|| : 9.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.678765 | | 3 2 | 2 1 | 24 | | 0.678765 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005676 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005731 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005676 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005731 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005086 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004320 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009415 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006157 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004848 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.006356 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005621 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017917 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008738 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006844 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009568 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005621 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017917 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006844 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008738 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009568 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005086 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004320 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009415 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004848 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.006356 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006157 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005592 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005068 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.008976 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006655 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006733 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.008976 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006096 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006655 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006733 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008691 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004187 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006690 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008691 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004254 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004345 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004187 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005068 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005592 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005040 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.007611 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.006379 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.004204 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007482 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007186 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004346 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.010911 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004800 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004522 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006163 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007849 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004766 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004559 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006235 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007554 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005945 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004498 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.005006 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005010 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004499 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006706 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.008094 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007495 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007515 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005541 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004630 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005168 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.004865 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006394 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009152 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.005588 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.007252 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008145 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006931 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011784 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006341 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018520 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.004145 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004694 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007495 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006107 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004255 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004293 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.008094 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.007252 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004630 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005168 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.004865 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006394 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004293 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005040 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008145 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006931 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011784 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006341 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006706 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.010911 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004800 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006163 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009152 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004522 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005945 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005010 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.005588 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.007611 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.006379 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.004204 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007482 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007186 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007495 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007515 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005541 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018520 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.004145 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004694 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007495 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006107 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004346 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007849 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004766 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004559 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006235 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007554 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004255 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004498 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.005006 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.004143 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= 0.514120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498214 13.557085 2 0.514134 13.990305 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.847582864662513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.2370 % / 0.9927 % ||T1||/||T2|| : 8.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684681 | | 3 2 | 1 1 | 23 | | 0.684681 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025220 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5375 % Double Excitation Contribution (+/-): 0.2562 % / 1.2063 % ||T1||/||T2|| : 8.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.691460 | | 3 2 | 1 1 | 23 | | -0.691460 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031010 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024187 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.498214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498245 13.557941 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.863471961152470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.2365 % / 0.9908 % ||T1||/||T2|| : 8.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684691 | | 3 2 | 1 1 | 23 | | 0.684691 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025177 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1098112090 Total MP2 energy: -460.3335984448 Total CC2 energy: -460.3342167864 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4807019 | 13.08056 | 105501.864 | 96.81 | | ^1A1 | 2 | 0.5150311 | 14.01471 | 113036.264 | 97.49 | | ^1A1 | 3 | 0.5590313 | 15.21201 | 122693.181 | 97.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4121617 | 11.21549 | 90459.039 | 99.28 | | ^3A1 | 2 | 0.4813667 | 13.09865 | 105647.769 | 99.36 | | ^3A1 | 3 | 0.5018935 | 13.65722 | 110152.886 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3172202 | 8.63200 | 69621.777 | 96.73 | | ^1B1 | 2 | 0.4305101 | 11.71478 | 94486.040 | 96.86 | | ^1B1 | 3 | 0.4789225 | 13.03214 | 105111.330 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2958862 | 8.05147 | 64939.514 | 99.10 | | ^3B1 | 2 | 0.4059709 | 11.04703 | 89100.312 | 99.14 | | ^3B1 | 3 | 0.4703275 | 12.79826 | 103224.958 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3172202 | 8.63200 | 69621.777 | 96.73 | | ^1B2 | 2 | 0.4305101 | 11.71478 | 94486.040 | 96.86 | | ^1B2 | 3 | 0.4789225 | 13.03214 | 105111.330 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2958862 | 8.05147 | 64939.514 | 99.10 | | ^3B2 | 2 | 0.4059709 | 11.04703 | 89100.312 | 99.14 | | ^3B2 | 3 | 0.4703275 | 12.79826 | 103224.958 | 99.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5150311 | 14.01471 | 113036.265 | 96.99 | | ^1A2 | 2 | 0.5183017 | 14.10371 | 113754.064 | 97.14 | | ^1A2 | 3 | 0.5556057 | 15.11880 | 121941.346 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5018935 | 13.65722 | 110152.886 | 99.19 | | ^3A2 | 2 | 0.5194818 | 14.13582 | 114013.070 | 99.07 | | ^3A2 | 3 | 0.5310682 | 14.45110 | 116555.997 | 99.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8535149188 2 ^1A1 -459.8191856686 3 ^1A1 -459.7751855169 1 ^3A1 -459.9220550722 2 ^3A1 -459.8528501259 3 ^3A1 -459.8323233032 1 ^1B1 -460.0169966264 2 ^1B1 -459.9037067068 3 ^1B1 -459.8552943253 1 ^3B1 -460.0383305877 2 ^3B1 -459.9282458917 3 ^3B1 -459.8638892668 1 ^1B2 -460.0169966264 2 ^1B2 -459.9037067068 3 ^1B2 -459.8552943253 1 ^3B2 -460.0383305877 2 ^3B2 -459.9282458917 3 ^3B2 -459.8638892668 1 ^1A2 -459.8191856643 2 ^1A2 -459.8159151276 3 ^1A2 -459.7786111283 1 ^3A2 -459.8323233048 2 ^3A2 -459.8147350132 3 ^3A2 -459.8031485851 Total SCF energy: -460.1098112090 Total RSTAR energy: -460.3342167864 Total CCSD energy: -460.3519886602 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4770301 | 12.98065 | 104696.000 | 95.50 | | ^1A1 | 2 | 0.5116898 | 13.92379 | 112302.919 | 96.52 | | ^1A1 | 3 | 0.5541926 | 15.08035 | 121631.212 | 96.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4084633 | 11.11485 | 89647.330 | 99.01 | | ^3A1 | 2 | 0.4797866 | 13.05566 | 105300.989 | 99.19 | | ^3A1 | 3 | 0.4995347 | 13.59303 | 109635.194 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3147847 | 8.56573 | 69087.257 | 95.56 | | ^1B1 | 2 | 0.4274563 | 11.63168 | 93815.810 | 95.78 | | ^1B1 | 3 | 0.4766155 | 12.96937 | 104605.018 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2939793 | 7.99958 | 64521.007 | 98.86 | | ^3B1 | 2 | 0.4038236 | 10.98860 | 88629.032 | 98.94 | | ^3B1 | 3 | 0.4684807 | 12.74801 | 102819.637 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3147847 | 8.56573 | 69087.257 | 95.56 | | ^1B2 | 2 | 0.4274563 | 11.63168 | 93815.810 | 95.78 | | ^1B2 | 3 | 0.4766155 | 12.96937 | 104605.018 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2939793 | 7.99958 | 64521.007 | 98.86 | | ^3B2 | 2 | 0.4038236 | 10.98860 | 88629.032 | 98.94 | | ^3B2 | 3 | 0.4684807 | 12.74801 | 102819.637 | 98.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5116897 | 13.92379 | 112302.918 | 95.88 | | ^1A2 | 2 | 0.5148822 | 14.01066 | 113003.576 | 96.09 | | ^1A2 | 3 | 0.5497485 | 14.95942 | 120655.841 | 96.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4995328 | 13.59298 | 109634.767 | 98.98 | | ^3A2 | 2 | 0.5155057 | 14.02762 | 113140.423 | 98.78 | | ^3A2 | 3 | 0.5271512 | 14.34451 | 115696.320 | 99.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8749585800 2 ^1A1 -459.8402989087 3 ^1A1 -459.7977960741 1 ^3A1 -459.9435253659 2 ^3A1 -459.8722020470 3 ^3A1 -459.8524539580 1 ^1B1 -460.0372039548 2 ^1B1 -459.9245323718 3 ^1B1 -459.8753731253 1 ^3B1 -460.0580093173 2 ^3B1 -459.9481650753 3 ^3B1 -459.8835079172 1 ^1B2 -460.0372039548 2 ^1B2 -459.9245323718 3 ^1B2 -459.8753731253 1 ^3B2 -460.0580093173 2 ^3B2 -459.9481650753 3 ^3B2 -459.8835079172 1 ^1A2 -459.8402989134 2 ^1A2 -459.8371064800 3 ^1A2 -459.8022401927 1 ^3A2 -459.8524559005 2 ^3A2 -459.8364829580 3 ^3A2 -459.8248374353 Total SCF energy: -460.1098112090 Total RSTAR energy: -460.3519886602 Total CC3 energy: -460.3617171419 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4749040 | 12.92279 | 104229.370 | 94.55 | | ^1A1 | 2 | 0.5099649 | 13.87685 | 111924.347 | 95.91 | | ^1A1 | 3 | 0.5532134 | 15.05370 | 121416.312 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4079877 | 11.10191 | 89542.949 | 98.83 | | ^3A1 | 2 | 0.4791761 | 13.03904 | 105166.988 | 99.04 | | ^3A1 | 3 | 0.4982432 | 13.55789 | 109351.735 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3124677 | 8.50268 | 68578.731 | 94.72 | | ^1B1 | 2 | 0.4256171 | 11.58163 | 93412.157 | 95.01 | | ^1B1 | 3 | 0.4744245 | 12.90975 | 104124.146 | 95.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2925640 | 7.96107 | 64210.382 | 98.64 | | ^3B1 | 2 | 0.4027612 | 10.95969 | 88395.869 | 98.73 | | ^3B1 | 3 | 0.4667506 | 12.70093 | 102439.920 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3124677 | 8.50268 | 68578.731 | 94.72 | | ^1B2 | 2 | 0.4256171 | 11.58163 | 93412.157 | 95.01 | | ^1B2 | 3 | 0.4744245 | 12.90975 | 104124.146 | 95.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2925640 | 7.96107 | 64210.382 | 98.64 | | ^3B2 | 2 | 0.4027612 | 10.95969 | 88395.869 | 98.73 | | ^3B2 | 3 | 0.4667506 | 12.70093 | 102439.920 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5099633 | 13.87681 | 111924.011 | 95.13 | | ^1A2 | 2 | 0.5131498 | 13.96352 | 112623.352 | 95.31 | | ^1A2 | 3 | 0.5487368 | 14.93189 | 120433.815 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4982452 | 13.55794 | 109352.176 | 98.77 | | ^3A2 | 2 | 0.5141343 | 13.99031 | 112839.430 | 98.54 | | ^3A2 | 3 | 0.5267636 | 14.33397 | 115611.240 | 98.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8868131867 2 ^1A1 -459.8517522882 3 ^1A1 -459.8085037156 1 ^3A1 -459.9537294451 2 ^3A1 -459.8825410848 3 ^3A1 -459.8634739710 1 ^1B1 -460.0492494477 2 ^1B1 -459.9361000329 3 ^1B1 -459.8872926199 1 ^3B1 -460.0691531100 2 ^3B1 -459.9589559230 3 ^3B1 -459.8949665179 1 ^1B2 -460.0492494477 2 ^1B2 -459.9361000329 3 ^1B2 -459.8872926199 1 ^3B2 -460.0691531100 2 ^3B2 -459.9589559230 3 ^3B2 -459.8949665179 1 ^1A2 -459.8517538203 2 ^1A2 -459.8485673862 3 ^1A2 -459.8129802981 1 ^3A2 -459.8634719612 2 ^3A2 -459.8475828647 3 ^3A2 -459.8349535685 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8064.287 2466.194 Date and time (Linux) : Wed Jan 22 19:19:26 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 14 minutes 28 seconds Total wall time used in DALTON: 41 minutes 7 seconds Date and time (Linux) : Wed Jan 22 19:19:26 2020 Host name : nazare086.cluster