************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:15:05 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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 0.07283455 Isotope 1 1 : 0.00000000 0.00000000 -2.52716545 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 -2.5271654542 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.854362 0.000000 1.000000 0.000000 IC 1.854362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 272535.31 MHz ( 9.090799 cm-1) @ Nuclear repulsion energy : 6.538461538462 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 -1.28897818 -3.27625552 -10.92841208 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.91 seconds Total CPU time used in HERMIT: 2.24 seconds Total wall time used in HERMIT: 0.57 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884312 -10.686432 -8.072675 -2.466972 -0.691581 -0.291352 -0.222224 -0.140852 -0.019748 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:15:05 2020 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -460.024854168 1.48D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003930 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.098775526 2.79D-01 -7.39D-02 5 2 2 0 Virial theorem: -V/T = 1.999386 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.104142812 8.24D-02 -5.37D-03 5 2 2 0 Virial theorem: -V/T = 2.000618 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.104771250 2.36D-02 -6.28D-04 5 2 2 0 Virial theorem: -V/T = 2.000263 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.104875002 6.08D-03 -1.04D-04 5 2 2 0 Virial theorem: -V/T = 2.000305 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.104882253 1.38D-03 -7.25D-06 5 2 2 0 Virial theorem: -V/T = 2.000308 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.104882541 3.39D-04 -2.88D-07 5 2 2 0 Virial theorem: -V/T = 2.000311 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.104882560 8.46D-05 -1.92D-08 5 2 2 0 Virial theorem: -V/T = 2.000310 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.104882561 9.43D-06 -9.96D-10 5 2 2 0 Virial theorem: -V/T = 2.000311 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.104882561 9.49D-07 -9.09D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.104882561345 9.49D-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 -104.85308555 -10.57624361 -8.04316976 -1.09976491 -0.60359230 0.08651234 0.24464840 0.25537622 0.38876512 0.51865701 0.68528633 0.93959349 1.03397121 1.09417018 1.47682555 1.49913844 1.50577356 1.52969356 2.14603102 2.24673970 2.28113476 2.44140879 2.59547953 3.12165816 3.63077522 2 B1 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589 1.14056682 1.41349092 1.55934986 1.73753628 2.02307369 2.31253319 2.90456496 3.90964223 3.99975466 4.29702511 4.30521398 4.51213423 4.81030462 6.05648022 6.18575607 7.72723720 8.62879624 3 B2 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589 1.14056682 1.41349092 1.55934986 1.73753628 2.02307369 2.31253319 2.90456496 3.90964223 3.99975466 4.29702511 4.30521398 4.51213423 4.81030462 6.05648022 6.18575607 7.72723720 8.62879624 4 A2 0.51865701 1.47682555 1.50577356 2.28113476 3.94107660 3.99435347 4.02564802 4.33127123 6.55607922 8.19789413 8.71445569 E(LUMO) : 0.08651234 au (symmetry 1) - E(HOMO) : -0.47422832 au (symmetry 3) ------------------------------------------ gap : 0.56074066 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.390 0.374 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.104882561345 @ Nuclear repulsion: 6.538461538462 @ Electronic energy: -466.643344099807 @ Final gradient norm: 0.000000948727 Date and time (Linux) : Wed Jan 22 19:15:06 2020 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0000 -0.0018 0.3178 0.6557 -0.4703 0.1640 2 H :s 0.0001 -0.0001 0.0005 -0.0124 -0.0230 -0.0576 -0.2641 3 H :s 0.0001 0.0001 0.0018 -0.0978 -0.0876 0.3735 1.9286 4 H :s 0.0000 0.0002 0.0005 -0.0829 -0.1263 -1.9821 -1.1109 5 H :pz -0.0001 -0.0003 -0.0002 0.0019 0.0055 -0.0488 -0.0267 6 H :pz 0.0003 0.0011 0.0005 0.0148 0.0059 0.2003 0.0859 7 H :pz 0.0000 0.0000 0.0005 0.0103 0.0174 -0.1787 -0.1997 10 H :dzz -0.0000 0.0000 -0.0001 0.0013 0.0012 -0.0020 -0.0116 11 H :dxx -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275 12 H :dyy -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275 13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0021 -0.0471 -0.1657 14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096 15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096 16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0001 0.0011 -0.0206 -0.0162 17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 0.0002 -0.0015 18 Cl :s 0.0024 -1.0037 0.0015 -0.0032 -0.0085 0.0108 -0.0287 19 Cl :s 0.0062 -0.0114 -0.0082 0.9382 -0.2731 0.2681 -0.1490 20 Cl :s 0.0012 0.0096 -0.0007 0.0214 0.0313 -0.1337 0.4584 21 Cl :s -0.0036 -0.0173 0.0005 -0.0397 -0.0181 -0.5696 -0.2514 22 Cl :s -0.0015 0.0009 0.0019 -0.0327 -0.1792 2.5140 -1.0111 23 Cl :pz -0.0027 -0.0051 0.9887 0.0061 0.0159 0.1368 -0.2873 24 Cl :pz -0.0090 -0.0279 -0.0361 -0.0590 -0.7276 0.0760 -0.8579 25 Cl :pz 0.0052 0.0180 0.0229 0.0015 -0.0075 -0.6285 1.5873 26 Cl :pz 0.0054 0.0168 0.0246 -0.0028 -0.0056 0.9560 -3.1603 27 Cl :pz 0.0020 0.0064 0.0076 0.0126 0.0546 -1.1161 1.3291 28 Cl :dxx -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167 29 Cl :dyy -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167 30 Cl :dzz -0.0006 0.0004 -0.0009 0.0061 0.0234 -0.0227 0.0813 31 Cl :dxx -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899 32 Cl :dyy -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899 33 Cl :dzz 0.0001 0.0042 0.0051 -0.0003 -0.0112 0.0032 -0.0106 34 Cl :dxx -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500 35 Cl :dyy -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500 36 Cl :dzz -0.0001 0.0010 -0.0001 0.0078 0.0380 -0.1471 0.3122 37 Cl :fxxz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174 38 Cl :fyyz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037 42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0005 -0.0019 -0.1507 0.3743 45 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117 47 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117 48 Cl :g500 -0.0000 -0.0000 -0.0005 0.0014 0.0044 -0.0049 0.0234 Orbital 8 9 10 11 12 13 14 1 H :s 0.0991 0.2615 0.0000 -0.4338 -0.3210 -0.9558 -2.0592 2 H :s 0.0211 -0.0300 -0.0000 -0.2134 -0.0166 -0.1524 -1.3889 3 H :s -0.3851 -0.3086 0.0000 2.3325 -2.3364 -5.0079 6.3635 4 H :s 0.6698 -3.3158 -0.0000 -0.4570 0.4611 -2.3247 0.3037 5 H :pz -0.0487 -0.1809 0.0000 -0.4958 -0.0101 -0.3349 0.3561 6 H :pz 0.1756 0.6255 -0.0000 1.8040 0.0313 1.1383 -1.3850 7 H :pz -0.2933 -0.8497 0.0000 -1.1020 -1.3881 -4.7218 1.3939 8 H :dxx -0.0009 -0.0052 0.0005 -0.0069 -0.0050 -0.0151 -0.0183 9 H :dyy -0.0009 -0.0052 -0.0005 -0.0069 -0.0050 -0.0151 -0.0183 10 H :dzz 0.0008 0.0052 -0.0000 -0.0124 0.0017 0.0157 -0.0381 11 H :dxx 0.0037 -0.0116 -0.0041 -0.1128 -0.0060 -0.0075 -0.5077 12 H :dyy 0.0037 -0.0116 0.0041 -0.1128 -0.0060 -0.0075 -0.5077 13 H :dzz 0.0109 -0.0293 -0.0000 -0.1510 -0.1107 -0.4030 -0.5329 14 H :fxxz -0.0183 -0.0725 0.0008 -0.1774 -0.0051 -0.1311 0.1334 15 H :fyyz -0.0183 -0.0725 -0.0008 -0.1774 -0.0051 -0.1311 0.1334 16 H :fzzz -0.0159 -0.0621 0.0000 -0.1928 -0.0100 -0.1444 0.1174 17 Cl :s -0.0126 0.0066 0.0000 -0.0034 -0.0290 0.0126 -0.0035 18 Cl :s -0.2137 0.1137 0.0000 -0.0613 -0.5522 0.2513 -0.0674 19 Cl :s -0.3269 0.0656 -0.0000 -0.1973 -2.0661 1.0242 -0.1922 20 Cl :s 4.2631 -2.8338 -0.0000 1.7110 10.7469 -6.4524 1.5496 21 Cl :s -1.8571 -0.3584 0.0000 -1.0273 -11.1591 7.4584 -2.3338 22 Cl :s -11.2919 12.5220 0.0000 -3.6158 -14.2616 13.9312 -2.6832 23 Cl :pz 0.3171 0.7582 -0.0000 -0.3596 0.2817 0.0837 -0.9716 24 Cl :pz 1.4185 3.1291 -0.0000 -1.2067 0.6037 -0.1838 -3.1282 25 Cl :pz -1.7153 -3.5404 -0.0000 2.0435 -2.3303 -1.0411 5.7145 26 Cl :pz 3.2483 5.9156 0.0000 -4.1760 4.2743 -0.3662 -10.4141 27 Cl :pz -0.9516 -3.9432 0.0000 1.4078 -0.7588 -2.4375 2.2828 28 Cl :dxx 0.1163 -0.0705 -0.0682 0.0881 0.2885 -0.1441 0.0720 29 Cl :dyy 0.1163 -0.0705 0.0682 0.0881 0.2885 -0.1441 0.0720 30 Cl :dzz 0.1301 -0.0775 0.0000 -0.0671 0.2590 -0.0797 -0.0144 31 Cl :dxx 0.5681 -0.4010 -0.0527 0.2208 1.4339 -0.8862 0.1402 32 Cl :dyy 0.5681 -0.4010 0.0527 0.2208 1.4339 -0.8862 0.1402 33 Cl :dzz 0.5721 -0.3605 -0.0000 0.2588 1.4949 -0.9812 0.3203 34 Cl :dxx 1.9150 -1.7803 -0.4866 0.9759 3.4488 -2.5934 0.3298 35 Cl :dyy 1.9150 -1.7803 0.4866 0.9759 3.4488 -2.5934 0.3298 36 Cl :dzz 2.0963 -1.2836 -0.0000 0.1018 4.4120 -0.0607 0.3820 37 Cl :fxxz -0.0160 -0.0229 -0.0004 0.0181 -0.0321 -0.0211 0.0496 38 Cl :fyyz -0.0160 -0.0229 0.0004 0.0181 -0.0321 -0.0211 0.0496 39 Cl :fzzz -0.0093 -0.0074 -0.0000 0.0064 -0.0224 -0.0099 0.0311 40 Cl :fxxz -0.4238 -0.7732 0.0058 0.4993 -0.6598 -0.2572 1.4312 41 Cl :fyyz -0.4238 -0.7732 -0.0058 0.4993 -0.6598 -0.2572 1.4312 42 Cl :fzzz -0.4454 -0.8414 0.0000 0.5257 -0.7920 -0.6085 1.4797 43 Cl :g500 0.0330 -0.0170 0.0084 0.0127 0.0824 -0.0370 0.0252 44 Cl :g500 0.0660 -0.0339 -0.0000 0.0254 0.1648 -0.0741 0.0503 45 Cl :g500 0.0645 -0.0480 0.0070 0.0256 0.1438 -0.0824 0.0044 46 Cl :g500 0.0330 -0.0170 -0.0084 0.0127 0.0824 -0.0370 0.0252 47 Cl :g500 0.0645 -0.0480 -0.0070 0.0256 0.1438 -0.0824 0.0044 48 Cl :g500 0.0315 -0.0283 0.0000 0.0131 0.0742 -0.0043 0.0003 Orbital 15 28 Cl :dxx 0.4621 29 Cl :dyy -0.4621 31 Cl :dxx -0.8063 32 Cl :dyy 0.8063 34 Cl :dxx -0.5095 35 Cl :dyy 0.5095 40 Cl :fxxz 0.0168 41 Cl :fyyz -0.0168 43 Cl :g500 0.1497 45 Cl :g500 0.1507 46 Cl :g500 -0.1497 47 Cl :g500 -0.1507 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801 2 H :px -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814 3 H :px -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213 4 H :dxz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170 5 H :dxz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155 6 H :fxxx -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594 7 H :fxyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594 8 H :fxzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717 9 Cl :px -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995 10 Cl :px 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963 11 Cl :px 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655 12 Cl :px 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647 13 Cl :px -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062 14 Cl :dxz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414 15 Cl :dxz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121 16 Cl :dxz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870 17 Cl :fxxx -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030 18 Cl :fxyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030 19 Cl :fxzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121 20 Cl :fxxx -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906 21 Cl :fxyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906 22 Cl :fxzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181 23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489 24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489 25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.6567 -2.1552 -0.2522 0.0779 2 H :px -0.0000 2.5318 8.2208 0.9709 -0.3525 3 H :px 0.0000 -1.5446 -1.5190 -0.2871 -1.3717 4 H :dxz -0.0000 0.0079 0.0211 0.0060 0.1604 5 H :dxz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337 6 H :fxxx -0.0008 -0.2451 -0.8176 -0.0945 0.0260 7 H :fxyy 0.0024 -0.2451 -0.8176 -0.0945 0.0260 8 H :fxzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178 9 Cl :px -0.0000 0.1810 -0.2886 0.9872 0.0950 10 Cl :px -0.0000 0.5363 -1.0760 4.6014 0.3198 11 Cl :px 0.0000 -0.5648 1.7723 -11.3602 0.1679 12 Cl :px 0.0000 0.4870 -3.5615 30.8052 -0.9061 13 Cl :px 0.0000 0.1619 0.7128 -2.6715 0.1147 14 Cl :dxz -0.0000 0.5023 0.2186 0.0419 -0.3360 15 Cl :dxz 0.0000 -0.7805 -0.3034 -0.0717 0.5561 16 Cl :dxz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809 17 Cl :fxxx 0.0216 0.0158 0.0062 -0.1849 0.0262 18 Cl :fxyy -0.0649 0.0158 0.0062 -0.1849 0.0262 19 Cl :fxzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762 20 Cl :fxxx -0.2167 -0.2162 0.5920 -4.1953 0.0527 21 Cl :fxyy 0.6501 -0.2162 0.5920 -4.1953 0.0527 22 Cl :fxzz -0.0000 0.6393 0.0643 -4.1859 0.9753 23 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851 24 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851 25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801 2 H :py -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814 3 H :py -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213 4 H :dyz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170 5 H :dyz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155 6 H :fxxy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594 7 H :fyyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594 8 H :fyzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717 9 Cl :py -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995 10 Cl :py 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963 11 Cl :py 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655 12 Cl :py 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647 13 Cl :py -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062 14 Cl :dyz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414 15 Cl :dyz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121 16 Cl :dyz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870 17 Cl :fxxy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030 18 Cl :fyyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030 19 Cl :fyzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121 20 Cl :fxxy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906 21 Cl :fyyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906 22 Cl :fyzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181 23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489 24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489 25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.6567 -2.1552 -0.2522 0.0779 2 H :py -0.0000 2.5318 8.2208 0.9709 -0.3525 3 H :py 0.0000 -1.5446 -1.5190 -0.2871 -1.3717 4 H :dyz -0.0000 0.0079 0.0211 0.0060 0.1604 5 H :dyz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337 6 H :fxxy 0.0024 -0.2451 -0.8176 -0.0945 0.0260 7 H :fyyy -0.0008 -0.2451 -0.8176 -0.0945 0.0260 8 H :fyzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178 9 Cl :py -0.0000 0.1810 -0.2886 0.9872 0.0950 10 Cl :py -0.0000 0.5363 -1.0760 4.6014 0.3198 11 Cl :py 0.0000 -0.5648 1.7723 -11.3602 0.1679 12 Cl :py 0.0000 0.4870 -3.5615 30.8052 -0.9061 13 Cl :py 0.0000 0.1619 0.7128 -2.6715 0.1147 14 Cl :dyz -0.0000 0.5023 0.2186 0.0419 -0.3360 15 Cl :dyz 0.0000 -0.7805 -0.3034 -0.0717 0.5561 16 Cl :dyz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809 17 Cl :fxxy -0.0649 0.0158 0.0062 -0.1849 0.0262 18 Cl :fyyy 0.0216 0.0158 0.0062 -0.1849 0.0262 19 Cl :fyzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762 20 Cl :fxxy 0.6501 -0.2162 0.5920 -4.1953 0.0527 21 Cl :fyyy -0.2167 -0.2162 0.5920 -4.1953 0.0527 22 Cl :fyzz -0.0000 0.6393 0.0643 -4.1859 0.9753 23 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851 24 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851 25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0010 -0.0032 0.0351 -0.1394 -0.0000 0.0333 0.0248 2 H :dxy 0.0083 0.0103 -0.2339 1.1256 0.0000 -0.1995 -0.2156 3 H :fxyz -0.0015 -0.0065 0.0139 -0.0066 0.0000 0.1268 0.0962 4 Cl :dxy 0.1363 -0.9241 -0.0332 0.0150 0.0000 -0.3010 0.2390 5 Cl :dxy 0.1054 1.6126 0.0743 -0.0326 -0.0000 -1.7756 1.7162 6 Cl :dxy 0.9731 1.0190 0.1019 -0.2668 0.0000 -0.4084 0.4636 7 Cl :fxyz 0.0007 0.0080 -0.0944 -0.0364 0.0000 -0.2403 -0.2876 8 Cl :fxyz -0.0116 -0.0336 0.9613 0.5858 -0.0000 0.0814 0.0937 9 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 -0.2887 0.2420 -0.3719 10 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 0.2887 0.2420 -0.3719 11 Cl :g500 -0.0139 -0.3013 -0.0150 0.0527 0.0000 0.7085 0.1549 Orbital 8 9 10 1 H :dxy 0.0062 0.0983 -1.2413 2 H :dxy -0.2391 0.1785 0.7167 3 H :fxyz -0.0026 1.0470 0.1507 4 Cl :dxy 0.0099 0.0818 -0.2553 5 Cl :dxy 0.0019 -0.0529 0.8936 6 Cl :dxy 0.0600 -0.0182 -0.1199 7 Cl :fxyz 1.2181 0.0442 -0.0508 8 Cl :fxyz -0.7589 0.2202 0.1782 9 Cl :g500 -0.0404 0.0346 -0.0784 10 Cl :g500 -0.0404 0.0346 -0.0784 11 Cl :g500 0.2201 -0.3026 -0.1568 Total CPU time used in SIRIUS : 1.46 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Wed Jan 22 19:15:06 2020 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4610480581436605 Iter. 1: Coupled cluster CC2 energy : -460.4610087186110263 Iter. 2: Coupled cluster CC2 energy : -460.4623336588298343 Iter. 3: Coupled cluster CC2 energy : -460.4624420367350126 Iter. 4: Coupled cluster CC2 energy : -460.4623980429025778 Iter. 5: Coupled cluster CC2 energy : -460.4624002264409910 Iter. 6: Coupled cluster CC2 energy : -460.4624015045555439 Iter. 7: Coupled cluster CC2 energy : -460.4624011154384675 Iter. 8: Coupled cluster CC2 energy : -460.4624010722700973 Iter. 9: Coupled cluster CC2 energy : -460.4624010898573943 Iter. 10: Coupled cluster CC2 energy : -460.4624010928188227 CC2 energy converged to within 0.10D-07 is -460.462401092819 Final 2-norm of the CC vector function: 1.11801820D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1048825613 Total MP2 energy: -460.4610480581 Total CC2 energy: -460.4624010928 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4331620409 11.7869387191 2 0.5089494716 13.8492196148 3 0.5522022753 15.0261882738 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.029239051956779 @@ 1 2 -459.953451621230897 @@ 1 3 -459.910198817557387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8879 % Double Excitation Contribution : 3.1121 % ||T1||/||T2|| : 5.5796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.919754 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.042757 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044111 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.037182 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.037182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2993 % Double Excitation Contribution : 2.7007 % ||T1||/||T2|| : 6.0023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.684204 | | 3 3 | 1 2 | 285 | | 0.684204 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047351 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3606 % Double Excitation Contribution : 3.6394 % ||T1||/||T2|| : 5.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.256252 | | 1 1 | 2 5 | 174 | | 0.308963 | | 1 1 | 3 5 | 175 | | 0.456622 | | 2 2 | 1 2 | 239 | | 0.511445 | | 3 3 | 1 2 | 285 | | 0.511445 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041504 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.041504 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.058108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038154 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3317893963 9.0284487399 2 0.4752119878 12.9311759804 3 0.4953158268 13.4782292673 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.130611696503308 @@ 1 2 -459.987189105049993 @@ 1 3 -459.967085266055051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3734 % Double Excitation Contribution (+/-): 0.1763 % / 0.4503 % ||T1||/||T2|| : 12.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.864780 | | 1 1 | 2 5 | 174 | | -0.362450 | | 1 1 | 4 5 | 176 | | -0.280884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2771 % Double Excitation Contribution (+/-): 0.2815 % / 0.4414 % ||T1||/||T2|| : 11.7188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.661988 | | 3 3 | 1 2 | 285 | | 0.661988 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1231 % Double Excitation Contribution (+/-): 0.2341 % / 0.6428 % ||T1||/||T2|| : 10.6318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.674159 | | 3 3 | 1 2 | 285 | | -0.674159 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018729 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693918621 7.3305254626 2 0.4278911902 11.6435115772 3 0.4732758060 12.8784897946 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.193009230718701 @@ 2 2 -460.034509902594721 @@ 2 3 -459.989125286808815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3706 % Double Excitation Contribution : 3.6294 % ||T1||/||T2|| : 5.1530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.922170 | | 1 2 | 2 2 | 160 | | -0.242280 | | 1 2 | 4 2 | 162 | | -0.210314 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.064636 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.039595 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.049397 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.040145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4007 % Double Excitation Contribution : 3.5993 % ||T1||/||T2|| : 5.1752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.246480 | | 1 2 | 2 2 | 160 | | 0.800792 | | 1 2 | 3 2 | 161 | | 0.487450 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.039679 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.038422 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.045435 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6235 % Double Excitation Contribution : 3.3765 % ||T1||/||T2|| : 5.3494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.488624 | | 1 2 | 3 2 | 161 | | 0.842871 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.065848 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.048271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036750 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476101213 6.7378141457 2 0.4078114460 11.0971139415 3 0.4644888974 12.6393858488 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.214790971492391 @@ 2 2 -460.054589646850559 @@ 2 3 -459.997912195406002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0306 % Double Excitation Contribution (+/-): 0.2275 % / 0.7419 % ||T1||/||T2|| : 10.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.910346 | | 1 2 | 2 2 | 160 | | -0.297777 | | 1 2 | 4 2 | 162 | | -0.240084 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.027202 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9906 % Double Excitation Contribution (+/-): 0.2877 % / 0.7217 % ||T1||/||T2|| : 9.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.287550 | | 1 2 | 2 2 | 160 | | 0.763673 | | 1 2 | 3 2 | 161 | | 0.536741 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.020771 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.020349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9295 % Double Excitation Contribution (+/-): 0.3020 % / 0.7686 % ||T1||/||T2|| : 9.6130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.528622 | | 1 2 | 3 2 | 161 | | 0.824430 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.025423 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.023423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020693 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693918621 7.3305254626 2 0.4278911902 11.6435115772 3 0.4732758060 12.8784897946 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.193009230718644 @@ 3 2 -460.034509902594664 @@ 3 3 -459.989125286808758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3706 % Double Excitation Contribution : 3.6294 % ||T1||/||T2|| : 5.1530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.922170 | | 1 3 | 2 2 | 182 | | -0.242280 | | 1 3 | 4 2 | 184 | | -0.210314 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.049397 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.064636 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.039595 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.040145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4007 % Double Excitation Contribution : 3.5993 % ||T1||/||T2|| : 5.1752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.246480 | | 1 3 | 2 2 | 182 | | 0.800792 | | 1 3 | 3 2 | 183 | | 0.487450 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.039679 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058788 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.045435 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.038422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6235 % Double Excitation Contribution : 3.3765 % ||T1||/||T2|| : 5.3494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.488624 | | 1 3 | 3 2 | 183 | | 0.842871 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.048271 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.065848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036750 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476101213 6.7378141457 2 0.4078114460 11.0971139415 3 0.4644888974 12.6393858488 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.214790971492391 @@ 3 2 -460.054589646850502 @@ 3 3 -459.997912195405945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0306 % Double Excitation Contribution (+/-): 0.2275 % / 0.7419 % ||T1||/||T2|| : 10.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.910346 | | 1 3 | 2 2 | 182 | | -0.297777 | | 1 3 | 4 2 | 184 | | -0.240084 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025161 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.027202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9906 % Double Excitation Contribution (+/-): 0.2877 % / 0.7217 % ||T1||/||T2|| : 9.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.287550 | | 1 3 | 2 2 | 182 | | 0.763673 | | 1 3 | 3 2 | 183 | | 0.536741 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.020771 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.020349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9295 % Double Excitation Contribution (+/-): 0.3020 % / 0.7686 % ||T1||/||T2|| : 9.6130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.528622 | | 1 3 | 3 2 | 183 | | 0.824430 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.023423 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.025423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020693 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5089494435 13.8492188514 2 0.5117635770 13.9257953171 3 0.5511898253 14.9986381085 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.953451649285057 @@ 4 2 -459.950637515867015 @@ 4 3 -459.911211267532849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8039 % Double Excitation Contribution : 3.1961 % ||T1||/||T2|| : 5.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682457 | | 3 2 | 1 2 | 79 | | 0.682464 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050390 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044064 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044064 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.035755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9577 % Double Excitation Contribution : 3.0423 % ||T1||/||T2|| : 5.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.676842 | | 3 2 | 1 2 | 79 | | 0.676845 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041400 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041400 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041399 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1368 % Double Excitation Contribution : 2.8632 % ||T1||/||T2|| : 5.8246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.673149 | | 3 2 | 2 2 | 80 | | -0.673162 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008280 | | 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007085 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008281 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010325 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008807 | | 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007085 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008807 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009275 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012537 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027949 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.010833 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012193 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027949 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012193 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.007452 | | 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | 0.006862 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.015136 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.007452 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015135 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.007284 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027948 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.007452 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012192 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015135 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009275 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.007284 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012536 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027948 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.007452 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.010832 | | 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | -0.006862 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012192 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.015135 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.012235 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007222 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010776 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007224 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007224 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.012234 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.012234 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007222 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007222 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.012234 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007222 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010776 | | 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.007224 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010776 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010776 | | 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | -0.007224 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008634 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.007224 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.020917 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009292 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014072 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.016510 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009012 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.009077 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.008635 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.018635 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011818 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.006893 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011383 | | 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.007644 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.012651 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008756 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.008435 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011812 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.009587 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014671 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007612 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.010863 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.028972 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009851 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.006817 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014396 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011812 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007667 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008022 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008107 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014671 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007612 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008634 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.010863 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012291 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009050 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.008859 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014671 | | 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | 0.006866 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007612 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019816 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009851 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012296 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011812 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008250 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007134 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011812 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.007224 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.010864 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.010864 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.020916 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009292 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014072 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.016510 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009011 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.009076 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.008634 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.006817 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014396 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011812 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007666 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.018634 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011818 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.006893 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011382 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008250 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007134 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011812 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011812 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.009587 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019816 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009851 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008022 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008107 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012290 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009050 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.008859 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014671 | | 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | -0.006866 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007612 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012296 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011812 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.028972 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009851 | | 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.007644 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.012651 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008756 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.008435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.006768 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4953151656 13.4782112771 2 0.5130447817 13.9606586721 3 0.5283353326 14.3767357272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.967085927184314 @@ 4 2 -459.949356311107692 @@ 4 3 -459.934065760215503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1231 % Double Excitation Contribution (+/-): 0.2341 % / 0.6428 % ||T1||/||T2|| : 10.6317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674156 | | 3 2 | 1 2 | 79 | | 0.674157 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019110 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9915 % Double Excitation Contribution (+/-): 0.2468 % / 0.7618 % ||T1||/||T2|| : 9.9073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685690 | | 3 2 | 1 2 | 79 | | -0.685688 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024206 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2365 % Double Excitation Contribution (+/-): 0.1962 % / 0.5672 % ||T1||/||T2|| : 11.4009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.666761 | | 3 2 | 2 2 | 80 | | 0.666767 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003961 | | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003901 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003961 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005016 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004256 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003900 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005016 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004256 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004305 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008338 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004959 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005673 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012963 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005897 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.003617 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004823 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006867 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.003637 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005673 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012962 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005897 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006867 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.003616 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.003637 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004304 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008338 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004822 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004959 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.004739 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004549 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006477 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003537 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003645 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005912 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006477 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003566 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003537 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003644 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005308 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003572 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004549 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005308 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004433 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | 0.003572 | | 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | 0.003525 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.004738 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004031 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.011126 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.009570 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006457 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004223 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004538 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006689 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007555 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007701 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003689 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004379 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003520 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004351 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.004225 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005036 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008512 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.003503 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005416 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005208 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003792 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004737 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004138 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003605 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005775 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.013742 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003801 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006438 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004177 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003845 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004026 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.003921 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005164 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007251 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005846 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004357 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.004194 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006253 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007193 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003753 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009538 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004012 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003799 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004140 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005927 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005813 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003735 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004032 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005161 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005771 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.011127 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.009572 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006457 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004223 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004537 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006689 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007555 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007701 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003689 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004379 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003520 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004351 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.004225 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006438 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004177 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005035 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008510 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.003502 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005414 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005207 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003734 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007251 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009539 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004013 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003845 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004026 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.003922 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005845 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004357 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.004193 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006253 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007193 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003753 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005927 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005813 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.013742 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003801 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003792 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003798 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004736 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004140 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004138 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.003495 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4624010928188227 Iter. 1: Coupled cluster CCSD energy : -460.4715109899398158 Iter. 2: Coupled cluster CCSD energy : -460.4764913713427745 Iter. 3: Coupled cluster CCSD energy : -460.4764703082400388 Iter. 4: Coupled cluster CCSD energy : -460.4764472078732069 Iter. 5: Coupled cluster CCSD energy : -460.4764606139214038 Iter. 6: Coupled cluster CCSD energy : -460.4764610638805493 Iter. 7: Coupled cluster CCSD energy : -460.4764606376804750 Iter. 8: Coupled cluster CCSD energy : -460.4764608087895112 Iter. 9: Coupled cluster CCSD energy : -460.4764607849676281 Iter. 10: Coupled cluster CCSD energy : -460.4764607680363042 Iter. 11: Coupled cluster CCSD energy : -460.4764607666780876 CCSD energy converged to within 0.10D-07 is -460.476460766678 Final 2-norm of the CC vector function: 1.58134522D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1048825613 Total RSTAR energy: -460.4624010928 Total CCSD energy: -460.4764607667 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4305223298 11.7151085282 2 0.5058350682 13.7644723880 3 0.5495358314 14.9536306447 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.045938436839094 @@ 1 2 -459.970625698467245 @@ 1 3 -459.926924935300804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5758 % Double Excitation Contribution : 4.4242 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.907300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.055509 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053694 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.046140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3856 % Double Excitation Contribution : 3.6144 % ||T1||/||T2|| : 5.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.679306 | | 3 3 | 1 2 | 285 | | 0.679306 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.051884 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0809 % Double Excitation Contribution : 3.9191 % ||T1||/||T2|| : 4.9514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.674716 | | 3 3 | 2 2 | 286 | | 0.674716 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016296 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.011963 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.011399 | | 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008174 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.023959 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.019995 | | 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.009869 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.012981 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008087 | | 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.008606 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.014296 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.019185 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.012818 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009385 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011595 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016296 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.011963 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.011399 | | 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008174 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.023959 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.019995 | | 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.009869 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.012981 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008087 | | 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.008606 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.014296 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.019185 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.012818 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009385 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011595 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.012299 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.034840 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012149 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010709 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.018159 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.021076 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015062 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.019285 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008651 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.008991 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020498 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020498 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009836 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009836 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.012299 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.034840 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012149 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010709 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.018159 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.021076 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015062 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.019285 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008651 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.008991 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008883 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.031061 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.010696 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012494 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008662 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.008945 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013228 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.015038 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019079 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013889 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013018 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.008267 | | 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009624 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.032262 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.015784 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.008454 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.018314 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.009801 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.013121 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.018081 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010342 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010094 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.011821 | | 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.020453 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.020530 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008883 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.031061 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.010696 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012494 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008662 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.008945 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.032262 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.015784 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.008454 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.018314 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013228 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.015038 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019079 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013889 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013018 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.008267 | | 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009624 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.020530 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.009801 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.013121 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.018081 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010342 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010094 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.011821 | | 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.020453 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020810 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011727 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012212 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020810 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011727 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012212 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016111 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008519 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008519 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.011855 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.011855 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.007919 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3290167851 8.9530021517 2 0.4732243827 12.8770904957 3 0.4928482340 13.4110826523 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.147443981549259 @@ 1 2 -460.003236383958324 @@ 1 3 -459.983612532690017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1653 % Double Excitation Contribution (+/-): 0.1778 % / 0.6569 % ||T1||/||T2|| : 10.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.861768 | | 1 1 | 2 5 | 174 | | -0.365224 | | 1 1 | 4 5 | 176 | | -0.283193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.020240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.2981 % / 0.5896 % ||T1||/||T2|| : 10.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.653251 | | 2 2 | 2 2 | 240 | | -0.223073 | | 3 3 | 1 2 | 285 | | 0.653251 | | 3 3 | 2 2 | 286 | | -0.223073 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9352 % Double Excitation Contribution (+/-): 0.2117 % / 0.8530 % ||T1||/||T2|| : 9.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.669341 | | 2 2 | 2 2 | 240 | | -0.199294 | | 3 3 | 1 2 | 285 | | -0.669341 | | 3 3 | 2 2 | 286 | | 0.199294 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020638 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2656798456 7.2295163556 2 0.4257648204 11.5856501107 3 0.4718275045 12.8390795069 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.210780921072114 @@ 2 2 -460.050695946289579 @@ 2 3 -460.004633262136622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6391 % Double Excitation Contribution : 5.3609 % ||T1||/||T2|| : 4.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.907340 | | 1 2 | 2 2 | 160 | | -0.255925 | | 1 2 | 4 2 | 162 | | -0.215524 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.049081 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.086089 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.052000 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.051793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4385 % Double Excitation Contribution : 4.5615 % ||T1||/||T2|| : 4.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.263703 | | 1 2 | 2 2 | 160 | | 0.776378 | | 1 2 | 3 2 | 161 | | 0.507105 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045909 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.050521 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8564 % Double Excitation Contribution : 4.1436 % ||T1||/||T2|| : 4.8097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.506090 | | 1 2 | 3 2 | 161 | | 0.825801 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069695 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.047499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040712 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450645459 6.6685455146 2 0.4060883748 11.0502267907 3 0.4633665229 12.6088444857 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.231396220782131 @@ 2 2 -460.070372391849162 @@ 2 3 -460.013094243739602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7074 % Double Excitation Contribution (+/-): 0.1913 % / 1.1013 % ||T1||/||T2|| : 8.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.903528 | | 1 2 | 2 2 | 160 | | -0.308276 | | 1 2 | 4 2 | 162 | | -0.244662 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.036270 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024275 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8277 % Double Excitation Contribution (+/-): 0.2490 % / 0.9233 % ||T1||/||T2|| : 9.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.296338 | | 1 2 | 2 2 | 160 | | 0.746435 | | 1 2 | 3 2 | 161 | | 0.553909 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.024451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.2571 % / 0.9575 % ||T1||/||T2|| : 9.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.543584 | | 1 2 | 3 2 | 161 | | 0.811412 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027346 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.024000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2656798456 7.2295163556 2 0.4257648204 11.5856501107 3 0.4718275045 12.8390795069 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.210780921071830 @@ 3 2 -460.050695946289352 @@ 3 3 -460.004633262136338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6391 % Double Excitation Contribution : 5.3609 % ||T1||/||T2|| : 4.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.907340 | | 1 3 | 2 2 | 182 | | -0.255925 | | 1 3 | 4 2 | 184 | | -0.215524 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.049081 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.051793 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.086089 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.052000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4385 % Double Excitation Contribution : 4.5615 % ||T1||/||T2|| : 4.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.263703 | | 1 3 | 2 2 | 182 | | 0.776378 | | 1 3 | 3 2 | 183 | | 0.507105 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060028 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.050521 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8564 % Double Excitation Contribution : 4.1436 % ||T1||/||T2|| : 4.8097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.506090 | | 1 3 | 3 2 | 183 | | 0.825801 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.047499 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040712 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450645459 6.6685455146 2 0.4060883748 11.0502267907 3 0.4633665229 12.6088444857 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.231396220781960 @@ 3 2 -460.070372391848935 @@ 3 3 -460.013094243739317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7074 % Double Excitation Contribution (+/-): 0.1913 % / 1.1013 % ||T1||/||T2|| : 8.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.903528 | | 1 3 | 2 2 | 182 | | -0.308276 | | 1 3 | 4 2 | 184 | | -0.244662 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026884 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.036270 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8277 % Double Excitation Contribution (+/-): 0.2490 % / 0.9233 % ||T1||/||T2|| : 9.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.296338 | | 1 3 | 2 2 | 182 | | 0.746435 | | 1 3 | 3 2 | 183 | | 0.553909 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.024451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.2571 % / 0.9575 % ||T1||/||T2|| : 9.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.543584 | | 1 3 | 3 2 | 183 | | 0.811412 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.024000 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5058354904 13.7644838767 2 0.5084629073 13.8359795280 3 0.5458041583 14.8520866543 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.970625276264343 @@ 4 2 -459.967997859342688 @@ 4 3 -459.930656608398692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7998 % Double Excitation Contribution : 4.2002 % ||T1||/||T2|| : 4.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.677240 | | 3 2 | 1 2 | 79 | | 0.677240 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056827 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046623 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.046623 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9837 % Double Excitation Contribution : 4.0163 % ||T1||/||T2|| : 4.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.670511 | | 3 2 | 1 2 | 79 | | 0.670511 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.043595 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043595 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043595 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.043595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9101 % Double Excitation Contribution : 4.0899 % ||T1||/||T2|| : 4.8426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.665209 | | 3 2 | 2 2 | 80 | | -0.665207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008185 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008185 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009908 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010508 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009908 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010508 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012659 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014948 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033085 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013752 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016037 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033085 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016037 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009486 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018227 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009486 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018227 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009562 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033085 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009486 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016037 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018227 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012659 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009562 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014948 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033085 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009486 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013752 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016037 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018227 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.020020 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.011078 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011228 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011862 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.020020 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.020020 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.011078 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.011078 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011228 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011228 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.020020 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.011078 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011228 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011862 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011862 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011862 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011585 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.008338 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.020396 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.008440 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.013720 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017111 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009126 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.010792 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011585 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.019773 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012763 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012548 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.012335 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008690 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009144 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016500 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010543 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021142 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011838 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.012600 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.035164 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008642 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009112 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016803 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016500 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010721 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008697 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021142 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011838 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011585 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.012600 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009055 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016489 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012337 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.011310 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021142 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.008527 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011838 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019485 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008642 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012125 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016500 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016500 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.008338 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.012600 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009055 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.012600 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.020396 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.008440 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.013720 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017111 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009126 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.010792 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011585 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009112 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016803 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016500 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010721 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.019773 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012763 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012548 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016500 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016500 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010543 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019486 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008642 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008697 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016489 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012337 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011310 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021142 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.008527 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011838 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012125 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016500 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.035164 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008642 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.012336 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008690 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.008089 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4928482056 13.4110818805 2 0.5092880761 13.8584335129 3 0.5244873998 14.2720281479 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.983612561051814 @@ 4 2 -459.967172690556140 @@ 4 3 -459.951973366926268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9352 % Double Excitation Contribution (+/-): 0.2117 % / 0.8531 % ||T1||/||T2|| : 9.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.669339 | | 2 3 | 2 2 | 126 | | -0.199296 | | 3 2 | 1 2 | 79 | | 0.669339 | | 3 2 | 2 2 | 80 | | -0.199296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009418 | | 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004362 | | 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005814 | | 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004800 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004683 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004800 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004683 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009418 | | 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004362 | | 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005814 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004848 | | 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | 0.007239 | | 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | 0.011093 | | 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | -0.005929 | | 1 2 3 1 | 31 1 1 4 | 168 70 | (-) 15555 | -0.006215 | | 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | 0.004131 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | 0.006819 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.014108 | | 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | 0.008372 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.005083 | | 1 2 3 1 | 33 1 2 5 | 213 93 | (-) 20729 | 0.004709 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005179 | | 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.006616 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | 0.006819 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.014108 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.005083 | | 3 1 1 2 | 1 12 5 1 | 93 127 | (-) 28191 | -0.004709 | | 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | -0.008372 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004848 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005179 | | 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | -0.007239 | | 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.006616 | | 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | 0.011093 | | 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | 0.005929 | | 3 1 1 2 | 1 32 4 2 | 70 190 | (-) 42217 | -0.006215 | | 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004131 | | 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | -0.005364 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006831 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.011277 | | 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | 0.005364 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005823 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006629 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006831 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004182 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.010372 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.011277 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005292 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005823 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.009911 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.013704 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009666 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.011044 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.007499 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.010651 | | 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | 0.005080 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004761 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005667 | | 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004306 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008782 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006205 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006127 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005348 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005181 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020538 | | 3 1 2 1 | 1 36 2 4 | 79 165 | (-) 73916 | 0.004277 | | 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010530 | | 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005657 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | 0.004563 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | -0.010158 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005828 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.004830 | | 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.007324 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | 0.004788 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | 0.009577 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.004915 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004304 | | 2 1 3 1 | 23 35 1 4 | 124 164 | (-) 73814 | -0.005280 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016443 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009291 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008932 | | 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006559 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | 0.009911 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | -0.013704 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009666 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.011044 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.007499 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.010651 | | 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | 0.005080 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004761 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005667 | | 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004306 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016443 | | 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008932 | | 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006559 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | 0.004563 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | -0.010158 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005828 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.004830 | | 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.007324 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | -0.004788 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | -0.009577 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.004915 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004304 | | 2 2 3 2 | 10 22 2 2 | 134 260 | (-) 87936 | 0.005280 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020538 | | 2 2 3 2 | 11 23 2 2 | 135 261 | (-) 88084 | 0.004277 | | 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010530 | | 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005657 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008782 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006205 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006127 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005348 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005181 | | 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.004128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7462 % Double Excitation Contribution (+/-): 0.2218 % / 1.0319 % ||T1||/||T2|| : 8.8746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.683139 | | 3 2 | 1 2 | 79 | | -0.683139 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027310 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0029 % Double Excitation Contribution (+/-): 0.1722 % / 0.8249 % ||T1||/||T2|| : 9.9645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.661854 | | 3 2 | 2 2 | 80 | | 0.661854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004089 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005319 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005249 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004089 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005319 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005249 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004047 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004293 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005156 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008932 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006145 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005371 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016460 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008078 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.004025 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.006501 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005553 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004438 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008612 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.005890 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004047 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005371 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016460 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.004025 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004438 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008078 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008612 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004293 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.006501 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.005890 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005156 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008932 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005553 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006145 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005176 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004592 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.011299 | | 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004093 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005793 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006365 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004378 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.011299 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005793 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004450 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006365 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006038 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004592 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005525 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006038 | | 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004093 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004703 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005176 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004860 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.010032 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.009648 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005994 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006786 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006849 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008290 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004629 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005329 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005742 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004249 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.009449 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006107 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005955 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004049 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004225 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004007 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006834 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016529 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007395 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005667 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004016 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004256 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004393 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005969 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005634 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008257 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006200 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005554 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006244 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010852 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004250 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005845 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009925 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006128 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008347 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004860 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005969 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006834 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.010032 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.009648 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005994 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006786 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006849 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008290 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004629 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005329 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005742 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007395 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005667 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004249 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.009449 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006107 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005955 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005634 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009925 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004016 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004256 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004393 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008257 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006200 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005554 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006244 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010852 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004250 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005845 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006128 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008347 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016529 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004049 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004225 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.003994 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4764607666780876 Iter. 1: Coupled cluster CC3 energy : -460.4876257525847905 Iter. 2: Coupled cluster CC3 energy : -460.4879932518435339 Iter. 3: Coupled cluster CC3 energy : -460.4881963358280927 Iter. 4: Coupled cluster CC3 energy : -460.4882083468590395 Iter. 5: Coupled cluster CC3 energy : -460.4882031532985707 Iter. 6: Coupled cluster CC3 energy : -460.4882034308798211 Iter. 7: Coupled cluster CC3 energy : -460.4882036926003934 Iter. 8: Coupled cluster CC3 energy : -460.4882036158099936 Iter. 9: Coupled cluster CC3 energy : -460.4882036203466669 CC3 energy converged to within 0.10D-07 is -460.488203620347 Final 2-norm of the CC vector function: 4.91349599D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1048825613 Total RSTAR energy: -460.4764607667 Total CC3 energy: -460.4882036203 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.549536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4276456427 11.6368298905 2 0.5035950302 13.7035178525 3 0.5480570452 14.9133908251 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.060557977599387 @@ 1 2 -459.984608590166204 @@ 1 3 -459.940146575177948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5670 % Double Excitation Contribution : 5.4330 % ||T1||/||T2|| : 4.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.904816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065895 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060912 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.194491 Printed all double excitations greater than 0.046618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5794 % Double Excitation Contribution : 4.4206 % ||T1||/||T2|| : 4.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.676832 | | 3 3 | 1 2 | 285 | | 0.676832 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058798 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2581 % Double Excitation Contribution : 4.7419 % ||T1||/||T2|| : 4.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.672110 | | 3 3 | 2 2 | 286 | | 0.672110 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.018007 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013362 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012417 | | 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008760 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.030321 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.022696 | | 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.012590 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.014607 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008744 | | 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.009094 | | 2 1 2 1 | 1 3 2 5 | 239 175 | 28616 | 0.008735 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.017086 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.022411 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014207 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010204 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.012518 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.018007 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013362 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012417 | | 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008760 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.030321 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.022696 | | 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.012590 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.014607 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008744 | | 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009094 | | 3 1 3 1 | 1 3 2 5 | 285 175 | 40645 | -0.008735 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.017086 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.022411 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014207 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010204 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.012518 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.013913 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.040021 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012200 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012301 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020379 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.022305 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015523 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020127 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008839 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009077 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024771 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024771 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010616 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010616 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.013913 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.040021 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012200 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012301 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020379 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.022305 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015523 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020127 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008839 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009077 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008982 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.033523 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.011202 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012868 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009018 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009655 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014838 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016806 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.020542 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.014634 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013380 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009354 | | 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009868 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.035033 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016430 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.009521 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019016 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.017464 | | 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | -0.010557 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.018584 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.022164 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012466 | | 1 1 2 2 | 3 3 2 2 | 161 161 | 60319 | -0.009065 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.011906 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012579 | | 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.021366 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021267 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008982 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.033523 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.011202 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012868 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009018 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009655 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.035033 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016430 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.009521 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019016 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014838 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016806 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.020542 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.014634 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013380 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009354 | | 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009868 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021267 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.017464 | | 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.010557 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.018584 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.022164 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012466 | | 1 1 3 3 | 3 3 2 2 | 183 183 | 89090 | 0.009065 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.011906 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012579 | | 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.021366 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022512 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012289 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012537 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022512 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012289 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012537 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016699 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010007 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010007 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012316 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012316 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.008710 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= 0.548057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427647 11.636871 2 0.503595 13.703528 3 0.548058 14.913413 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 -459.940145771547179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5670 % Double Excitation Contribution : 5.4330 % ||T1||/||T2|| : 4.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.904816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065895 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060912 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.194491 Printed all double excitations greater than 0.046618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5794 % Double Excitation Contribution : 4.4206 % ||T1||/||T2|| : 4.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.676832 | | 3 3 | 1 2 | 285 | | 0.676832 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058798 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2581 % Double Excitation Contribution : 4.7419 % ||T1||/||T2|| : 4.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.672111 | | 3 3 | 2 2 | 286 | | 0.672111 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.018007 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013362 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.012417 | | 2 1 2 1 | 2 6 2 4 | 240 135 | 28815 | -0.008760 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.030321 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.022696 | | 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | 0.012590 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.014607 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008744 | | 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.009094 | | 2 1 2 1 | 1 3 2 5 | 239 175 | 28616 | 0.008734 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.017086 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | 0.022411 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.014207 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010204 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.012518 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.018007 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013362 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.012417 | | 3 1 3 1 | 2 6 2 4 | 286 135 | 40890 | 0.008760 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.030321 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.022696 | | 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | -0.012590 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.014607 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008744 | | 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009094 | | 3 1 3 1 | 1 3 2 5 | 285 175 | 40645 | -0.008734 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.017086 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.022411 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.014207 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010204 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.012518 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.013913 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.040021 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.012200 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012301 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020379 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.022305 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.015523 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020127 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008839 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009077 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024771 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024771 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010616 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010616 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.013913 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.040021 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.012200 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012301 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020379 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.022305 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.015523 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020127 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008839 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009077 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008982 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.033523 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | 0.011202 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012868 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009018 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009655 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014838 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016806 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.020542 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.014634 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013380 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009354 | | 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.009868 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.035033 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016430 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.009521 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019016 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.017464 | | 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | -0.010557 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.018584 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.022164 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012466 | | 1 1 2 2 | 3 3 2 2 | 161 161 | 60319 | -0.009065 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.011906 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012579 | | 1 1 2 2 | 12 5 2 2 | 170 163 | 61806 | 0.021366 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021267 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008982 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.033523 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | -0.011202 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012868 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009018 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009655 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.035033 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016430 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.009521 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019016 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014838 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016806 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.020542 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.014634 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013380 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009354 | | 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.009868 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021267 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.017464 | | 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.010557 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.018584 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.022164 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012466 | | 1 1 3 3 | 3 3 2 2 | 183 183 | 89090 | 0.009065 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.011906 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012579 | | 1 1 3 3 | 12 5 2 2 | 192 185 | 90775 | -0.021366 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022512 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012289 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012537 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022512 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012289 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012537 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016699 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010007 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010007 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012316 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012316 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.008710 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= 0.503595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427725 11.638979 2 0.503651 13.705041 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.984552626176026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5863 % Double Excitation Contribution : 5.4137 % ||T1||/||T2|| : 4.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.904916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065702 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060791 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.053087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9109 Printed all single excitations greater than 0.194511 Printed all double excitations greater than 0.046535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5952 % Double Excitation Contribution : 4.4048 % ||T1||/||T2|| : 4.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.676890 | | 3 3 | 1 2 | 285 | | 0.676890 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058643 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041975 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427852 11.642456 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427852 11.642453 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.060351331142613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6173 % Double Excitation Contribution : 5.3827 % ||T1||/||T2|| : 4.1926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.905051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.065379 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060579 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.052915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9110 Printed all single excitations greater than 0.194543 Printed all double excitations greater than 0.046401 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.492848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3290319699 8.9534153492 2 0.4722767796 12.8513049021 3 0.4912476332 13.3675280897 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.159171650488645 @@ 1 2 -460.015926840785880 @@ 1 3 -459.996955987129297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0002 % Double Excitation Contribution (+/-): 0.2159 % / 0.7840 % ||T1||/||T2|| : 9.9507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.862054 | | 1 1 | 2 5 | 174 | | -0.363911 | | 1 1 | 4 5 | 176 | | -0.282020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9133 % Double Excitation Contribution (+/-): 0.3820 % / 0.7046 % ||T1||/||T2|| : 9.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.653891 | | 2 2 | 2 2 | 240 | | -0.219427 | | 3 3 | 1 2 | 285 | | 0.653891 | | 3 3 | 2 2 | 286 | | -0.219427 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6780 % Double Excitation Contribution (+/-): 0.2656 % / 1.0564 % ||T1||/||T2|| : 8.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670840 | | 3 3 | 1 2 | 285 | | -0.670840 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022996 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= 0.491248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329032 8.953404 2 0.472276 12.851280 3 0.491247 13.367499 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 -459.996957045760666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0002 % Double Excitation Contribution (+/-): 0.2159 % / 0.7840 % ||T1||/||T2|| : 9.9507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.862054 | | 1 1 | 2 5 | 174 | | -0.363911 | | 1 1 | 4 5 | 176 | | -0.282020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9133 % Double Excitation Contribution (+/-): 0.3820 % / 0.7046 % ||T1||/||T2|| : 9.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.653891 | | 2 2 | 2 2 | 240 | | -0.219427 | | 3 3 | 1 2 | 285 | | 0.653891 | | 3 3 | 2 2 | 286 | | -0.219427 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6780 % Double Excitation Contribution (+/-): 0.2656 % / 1.0564 % ||T1||/||T2|| : 8.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670840 | | 3 3 | 1 2 | 285 | | -0.670840 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022996 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= 0.472276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329027 8.953273 2 0.472290 12.851657 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -460.015913917291925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0002 % Double Excitation Contribution (+/-): 0.2159 % / 0.7840 % ||T1||/||T2|| : 9.9507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.862053 | | 1 1 | 2 5 | 174 | | -0.363911 | | 1 1 | 4 5 | 176 | | -0.282020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9148 % Double Excitation Contribution (+/-): 0.3814 % / 0.7038 % ||T1||/||T2|| : 9.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.653900 | | 2 2 | 2 2 | 240 | | -0.219428 | | 3 3 | 1 2 | 285 | | 0.653900 | | 3 3 | 2 2 | 286 | | -0.219428 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020835 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329160 8.956903 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329160 8.956903 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.159043463503565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0097 % Double Excitation Contribution (+/-): 0.2135 % / 0.7768 % ||T1||/||T2|| : 9.9991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.862102 | | 1 1 | 2 5 | 174 | | -0.363900 | | 1 1 | 4 5 | 176 | | -0.282034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.022366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019903 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.471828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2616386252 7.1195491538 2 0.4230271161 11.5111533877 3 0.4691326661 12.7657492219 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.226564995170293 @@ 2 2 -460.065176504235751 @@ 2 3 -460.019070954275264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2875 % Double Excitation Contribution : 6.7125 % ||T1||/||T2|| : 3.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.899567 | | 1 2 | 2 2 | 160 | | -0.257258 | | 1 2 | 4 2 | 162 | | -0.215450 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053777 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.105070 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060409 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3068 % Double Excitation Contribution : 5.6932 % ||T1||/||T2|| : 4.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.263751 | | 1 2 | 2 2 | 160 | | 0.771604 | | 1 2 | 3 2 | 161 | | 0.503981 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052050 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.063116 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8238 % Double Excitation Contribution : 5.1762 % ||T1||/||T2|| : 4.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.505629 | | 1 2 | 3 2 | 161 | | 0.820278 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.048529 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.079246 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045503 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= 0.469133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261642 7.119651 2 0.423028 11.511177 3 0.469134 12.765772 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.019070107837820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2875 % Double Excitation Contribution : 6.7125 % ||T1||/||T2|| : 3.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.899570 | | 1 2 | 2 2 | 160 | | -0.257248 | | 1 2 | 4 2 | 162 | | -0.215450 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053778 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.105070 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060409 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3068 % Double Excitation Contribution : 5.6932 % ||T1||/||T2|| : 4.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.263738 | | 1 2 | 2 2 | 160 | | 0.771614 | | 1 2 | 3 2 | 161 | | 0.503972 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052049 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.063116 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8238 % Double Excitation Contribution : 5.1762 % ||T1||/||T2|| : 4.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.505611 | | 1 2 | 3 2 | 161 | | 0.820289 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.048528 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.079247 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045502 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= 0.423028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261735 7.122179 2 0.423084 11.512696 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.065119803501261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3150 % Double Excitation Contribution : 6.6850 % ||T1||/||T2|| : 3.7362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.899760 | | 1 2 | 2 2 | 160 | | -0.257151 | | 1 2 | 4 2 | 162 | | -0.215424 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053705 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.104667 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.060266 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3315 % Double Excitation Contribution : 5.6685 % ||T1||/||T2|| : 4.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.263681 | | 1 2 | 2 2 | 160 | | 0.771775 | | 1 2 | 3 2 | 161 | | 0.504001 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051908 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.062857 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047617 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262043 7.130559 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262043 7.130548 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 -460.226160786377875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3982 % Double Excitation Contribution : 6.6018 % ||T1||/||T2|| : 3.7613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.900326 | | 1 2 | 2 2 | 160 | | -0.256883 | | 1 2 | 4 2 | 162 | | -0.215354 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.053479 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.103432 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.059818 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.059097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193285 Printed all double excitations greater than 0.051388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.463367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2424433472 6.5972190690 2 0.4043216922 11.0021529098 3 0.4611018663 12.5472200449 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.245760273174824 @@ 2 2 -460.083881928185349 @@ 2 3 -460.027101754008186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.2411 % / 1.3789 % ||T1||/||T2|| : 7.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.901742 | | 1 2 | 2 2 | 160 | | -0.308214 | | 1 2 | 4 2 | 162 | | -0.245105 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044529 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028189 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5068 % Double Excitation Contribution (+/-): 0.3337 % / 1.1595 % ||T1||/||T2|| : 8.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.296318 | | 1 2 | 2 2 | 160 | | 0.747199 | | 1 2 | 3 2 | 161 | | 0.551005 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.3435 % / 1.2276 % ||T1||/||T2|| : 7.9151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.543156 | | 1 2 | 3 2 | 161 | | 0.810035 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.030518 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031560 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.028602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025069 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= 0.461102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242442 6.597192 2 0.404319 11.002075 3 0.461099 12.547147 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.027104450049421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.2411 % / 1.3789 % ||T1||/||T2|| : 7.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.901747 | | 1 2 | 2 2 | 160 | | -0.308203 | | 1 2 | 4 2 | 162 | | -0.245105 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044530 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028189 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5068 % Double Excitation Contribution (+/-): 0.3337 % / 1.1595 % ||T1||/||T2|| : 8.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.296305 | | 1 2 | 2 2 | 160 | | 0.747214 | | 1 2 | 3 2 | 161 | | 0.550992 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.3435 % / 1.2276 % ||T1||/||T2|| : 7.9151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.543139 | | 1 2 | 3 2 | 161 | | 0.810049 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.030517 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031560 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.028602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025069 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= 0.404319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242531 6.599617 2 0.404367 11.003390 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.083836453986009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3881 % Double Excitation Contribution (+/-): 0.2397 % / 1.3722 % ||T1||/||T2|| : 7.8126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.901843 | | 1 2 | 2 2 | 160 | | -0.308102 | | 1 2 | 4 2 | 162 | | -0.245059 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.044325 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.028113 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5154 % Double Excitation Contribution (+/-): 0.3313 % / 1.1533 % ||T1||/||T2|| : 8.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.296232 | | 1 2 | 2 2 | 160 | | 0.747313 | | 1 2 | 3 2 | 161 | | 0.550980 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024369 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242772 6.606154 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242772 6.606155 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 -460.245431884349784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4089 % Double Excitation Contribution (+/-): 0.2365 % / 1.3546 % ||T1||/||T2|| : 7.8646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.902063 | | 1 2 | 2 2 | 160 | | -0.307899 | | 1 2 | 4 2 | 162 | | -0.244971 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043759 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.027901 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.471828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2616386252 7.1195491538 2 0.4230271161 11.5111533877 3 0.4691326661 12.7657492219 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.226564995170406 @@ 3 2 -460.065176504235694 @@ 3 3 -460.019070954275378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2875 % Double Excitation Contribution : 6.7125 % ||T1||/||T2|| : 3.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.899567 | | 1 3 | 2 2 | 182 | | -0.257258 | | 1 3 | 4 2 | 184 | | -0.215450 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053777 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059966 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.105070 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3068 % Double Excitation Contribution : 5.6932 % ||T1||/||T2|| : 4.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.263751 | | 1 3 | 2 2 | 182 | | 0.771604 | | 1 3 | 3 2 | 183 | | 0.503981 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070259 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.063116 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8238 % Double Excitation Contribution : 5.1762 % ||T1||/||T2|| : 4.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.505629 | | 1 3 | 3 2 | 183 | | 0.820278 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.048529 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056677 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.079246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045503 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= 0.469133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261642 7.119651 2 0.423028 11.511177 3 0.469134 12.765772 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.019070107838047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2875 % Double Excitation Contribution : 6.7125 % ||T1||/||T2|| : 3.7279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.899570 | | 1 3 | 2 2 | 182 | | -0.257248 | | 1 3 | 4 2 | 184 | | -0.215450 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053778 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059966 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.105070 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3068 % Double Excitation Contribution : 5.6932 % ||T1||/||T2|| : 4.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.263738 | | 1 3 | 2 2 | 182 | | 0.771614 | | 1 3 | 3 2 | 183 | | 0.503972 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070259 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.063116 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8238 % Double Excitation Contribution : 5.1762 % ||T1||/||T2|| : 4.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.505611 | | 1 3 | 3 2 | 183 | | 0.820289 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.048528 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056678 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.079247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045502 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= 0.423028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261735 7.122179 2 0.423084 11.512696 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.065119803501659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3150 % Double Excitation Contribution : 6.6850 % ||T1||/||T2|| : 3.7362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.899760 | | 1 3 | 2 2 | 182 | | -0.257151 | | 1 3 | 4 2 | 184 | | -0.215424 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053705 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059741 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.104667 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.060266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3315 % Double Excitation Contribution : 5.6685 % ||T1||/||T2|| : 4.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.263681 | | 1 3 | 2 2 | 182 | | 0.771775 | | 1 3 | 3 2 | 183 | | 0.504001 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070010 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.062857 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047617 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262043 7.130559 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262043 7.130548 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 -460.226160786377989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3982 % Double Excitation Contribution : 6.6018 % ||T1||/||T2|| : 3.7613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.900326 | | 1 3 | 2 2 | 182 | | -0.256883 | | 1 3 | 4 2 | 184 | | -0.215354 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.053479 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.059097 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.103432 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.059818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193285 Printed all double excitations greater than 0.051388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.463367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2424433472 6.5972190690 2 0.4043216922 11.0021529098 3 0.4611018663 12.5472200449 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.245760273175051 @@ 3 2 -460.083881928185519 @@ 3 3 -460.027101754008356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.2411 % / 1.3789 % ||T1||/||T2|| : 7.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.901742 | | 1 3 | 2 2 | 182 | | -0.308214 | | 1 3 | 4 2 | 184 | | -0.245105 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031617 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044529 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5068 % Double Excitation Contribution (+/-): 0.3337 % / 1.1595 % ||T1||/||T2|| : 8.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.296318 | | 1 3 | 2 2 | 182 | | 0.747199 | | 1 3 | 3 2 | 183 | | 0.551005 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.3435 % / 1.2276 % ||T1||/||T2|| : 7.9151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.543156 | | 1 3 | 3 2 | 183 | | 0.810035 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.030518 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.028602 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025069 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= 0.461102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242442 6.597192 2 0.404319 11.002075 3 0.461099 12.547147 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.027104450049819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.2411 % / 1.3789 % ||T1||/||T2|| : 7.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.901747 | | 1 3 | 2 2 | 182 | | -0.308203 | | 1 3 | 4 2 | 184 | | -0.245105 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031617 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044530 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5068 % Double Excitation Contribution (+/-): 0.3337 % / 1.1595 % ||T1||/||T2|| : 8.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.296305 | | 1 3 | 2 2 | 182 | | 0.747214 | | 1 3 | 3 2 | 183 | | 0.550992 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4289 % Double Excitation Contribution (+/-): 0.3435 % / 1.2276 % ||T1||/||T2|| : 7.9151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.543139 | | 1 3 | 3 2 | 183 | | 0.810049 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.030517 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.028602 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025069 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= 0.404319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242531 6.599617 2 0.404367 11.003390 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.083836453986237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3881 % Double Excitation Contribution (+/-): 0.2397 % / 1.3722 % ||T1||/||T2|| : 7.8126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.901843 | | 1 3 | 2 2 | 182 | | -0.308102 | | 1 3 | 4 2 | 184 | | -0.245059 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031468 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.044325 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.028113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5154 % Double Excitation Contribution (+/-): 0.3313 % / 1.1533 % ||T1||/||T2|| : 8.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.296232 | | 1 3 | 2 2 | 182 | | 0.747313 | | 1 3 | 3 2 | 183 | | 0.550980 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024369 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242772 6.606154 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242772 6.606155 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 -460.245431884350012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4089 % Double Excitation Contribution (+/-): 0.2365 % / 1.3546 % ||T1||/||T2|| : 7.8646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.902063 | | 1 3 | 2 2 | 182 | | -0.307899 | | 1 3 | 4 2 | 184 | | -0.244971 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031104 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043759 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.027901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5035993620 13.7036357278 2 0.5062648107 13.7761662770 3 0.5443280062 14.8119185128 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.984604258328261 @@ 4 2 -459.981938809607129 @@ 4 3 -459.943875614151693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8428 % Double Excitation Contribution : 5.1572 % ||T1||/||T2|| : 4.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674215 | | 3 2 | 1 2 | 79 | | 0.674215 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062753 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054356 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054356 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.194775 Printed all double excitations greater than 0.045419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0292 % Double Excitation Contribution : 4.9708 % ||T1||/||T2|| : 4.3724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.667776 | | 3 2 | 1 2 | 79 | | 0.667776 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051317 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051317 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051317 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194966 Printed all double excitations greater than 0.044590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1028 % Double Excitation Contribution : 4.8972 % ||T1||/||T2|| : 4.4068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.662765 | | 3 2 | 2 2 | 80 | | -0.662765 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010338 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010735 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010338 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010735 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014073 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016620 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035577 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014483 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016578 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035577 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016578 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010544 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018976 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010544 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018976 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009734 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035577 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010544 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016578 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018976 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014073 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009734 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016620 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035577 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010544 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014483 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016578 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018976 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.025289 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013771 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.013483 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012833 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.025289 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.025289 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013771 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013772 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.013483 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.013483 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.025289 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013771 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.013483 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012833 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012833 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012833 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011920 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009595 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.026059 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010873 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.016338 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020124 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009917 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011696 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011920 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022245 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014209 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013784 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014048 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008995 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009858 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017074 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011100 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022820 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012353 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014755 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040353 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010943 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010446 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017777 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017074 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011234 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009153 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022820 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012353 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011920 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014755 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010701 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018089 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013567 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012191 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022820 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009101 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012353 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.023652 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010943 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013138 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017074 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017074 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009595 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014755 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010701 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014755 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.026059 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010873 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.016338 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.020124 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009918 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011696 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011920 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010446 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017777 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017074 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011234 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022245 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014209 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013784 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017074 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017074 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011100 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.023652 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010943 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009153 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018089 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013567 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012191 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022820 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009101 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012353 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013138 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017074 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040353 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010943 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014048 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008995 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.008852 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= 0.544328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503600 13.703661 2 0.506265 13.776184 3 0.544329 14.811942 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 -459.943874755255536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8428 % Double Excitation Contribution : 5.1572 % ||T1||/||T2|| : 4.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674215 | | 3 2 | 1 2 | 79 | | 0.674215 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062753 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054356 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054356 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.194775 Printed all double excitations greater than 0.045419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0292 % Double Excitation Contribution : 4.9708 % ||T1||/||T2|| : 4.3724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.667776 | | 3 2 | 1 2 | 79 | | 0.667776 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051317 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051317 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051317 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194966 Printed all double excitations greater than 0.044590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1028 % Double Excitation Contribution : 4.8972 % ||T1||/||T2|| : 4.4068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.662766 | | 3 2 | 2 2 | 80 | | -0.662765 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010338 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010735 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010338 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010735 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014073 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016620 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035577 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014483 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016578 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035577 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016578 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010544 | | 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018976 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010544 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018976 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.009734 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035577 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010544 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016579 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018976 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014073 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.009734 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016620 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035577 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010544 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014483 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016579 | | 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018976 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.025288 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013772 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.013483 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012833 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.025289 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.025289 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013772 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013772 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.013483 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.013483 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.025289 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013772 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.013483 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012833 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012833 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012833 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011920 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009595 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.026059 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010873 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.016338 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020124 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009917 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011696 | | 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011920 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022245 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014209 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013784 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014048 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008995 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009858 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017074 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011101 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022820 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012353 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014755 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040353 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010943 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010446 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017777 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017074 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011234 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009153 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022820 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012353 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011920 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014755 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010701 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018089 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013567 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012191 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022820 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009101 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012353 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.023652 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010943 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013138 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017074 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017074 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009595 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014755 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010701 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014755 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.026059 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010873 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.016338 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.020124 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009918 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011696 | | 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011920 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010446 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017777 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017074 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011234 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022245 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014209 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013784 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017074 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017074 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011101 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.023652 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010943 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009153 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018089 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013567 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012191 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022820 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009101 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012353 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013138 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017074 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040353 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010943 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014048 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008995 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.008852 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= 0.506265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503647 13.704934 2 0.506305 13.777257 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.981898730845899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8594 % Double Excitation Contribution : 5.1406 % ||T1||/||T2|| : 4.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674276 | | 3 2 | 1 2 | 79 | | 0.674276 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062633 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054220 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054220 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0448 % Double Excitation Contribution : 4.9552 % ||T1||/||T2|| : 4.3796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.667834 | | 3 2 | 1 2 | 79 | | 0.667834 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.051179 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.051179 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.051179 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.051179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044521 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503649 13.704979 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.984554911587679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8594 % Double Excitation Contribution : 5.1406 % ||T1||/||T2|| : 4.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674276 | | 3 2 | 1 2 | 79 | | 0.674276 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062633 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054220 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054220 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045346 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.524487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4912195537 13.3667640069 2 0.5074243488 13.8077189136 3 0.5236827487 14.2501324786 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.996984066656864 @@ 4 2 -459.980779271512631 @@ 4 3 -459.964520871659772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6745 % Double Excitation Contribution (+/-): 0.2664 % / 1.0591 % ||T1||/||T2|| : 8.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.670835 | | 3 2 | 1 2 | 79 | | 0.670835 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024506 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4331 % Double Excitation Contribution (+/-): 0.2858 % / 1.2810 % ||T1||/||T2|| : 7.9260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682373 | | 3 2 | 1 2 | 79 | | -0.682373 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030545 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7855 % Double Excitation Contribution (+/-): 0.2152 % / 0.9993 % ||T1||/||T2|| : 9.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.662158 | | 3 2 | 2 2 | 80 | | 0.662158 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004422 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005503 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005377 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004422 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005503 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005377 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004575 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005633 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009669 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006367 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005757 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017760 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008387 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007935 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005922 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004971 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008963 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.006546 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005757 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017760 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004971 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008387 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008963 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004575 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007935 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.006546 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005633 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009669 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005922 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006367 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005430 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014645 | | 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004516 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007374 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007743 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004890 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014645 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007374 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005316 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007743 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006581 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006112 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006581 | | 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004516 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.005052 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005430 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005557 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012351 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.012234 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007218 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005100 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008024 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007912 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009707 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.005011 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005768 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005936 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005278 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.010625 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006797 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006545 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004727 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007973 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019067 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007885 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005922 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004600 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004613 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006999 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006882 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009108 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006844 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006014 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006720 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011817 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004554 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006139 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011956 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004815 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006612 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008675 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005557 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006999 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007973 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012351 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.012234 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007218 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005100 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008024 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007912 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009707 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.005011 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005768 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005936 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007885 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005922 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005278 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.010625 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006797 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006545 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006882 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011956 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004815 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004600 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004613 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009108 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006844 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006014 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006720 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011817 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004554 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006139 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006612 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008675 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019067 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.004408 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= 0.523683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491219 13.366749 2 0.507424 13.807702 3 0.523682 14.250124 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 -459.964521183596446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6745 % Double Excitation Contribution (+/-): 0.2664 % / 1.0591 % ||T1||/||T2|| : 8.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.670835 | | 3 2 | 1 2 | 79 | | 0.670835 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024506 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4331 % Double Excitation Contribution (+/-): 0.2858 % / 1.2810 % ||T1||/||T2|| : 7.9260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682373 | | 3 2 | 1 2 | 79 | | -0.682373 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030545 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7855 % Double Excitation Contribution (+/-): 0.2152 % / 0.9993 % ||T1||/||T2|| : 9.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.662159 | | 3 2 | 2 2 | 80 | | 0.662159 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004422 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005503 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005377 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004422 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005503 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005377 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004575 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005633 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009669 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006367 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005757 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017760 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008387 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007935 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005922 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004971 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008963 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.006546 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005757 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017760 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004971 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008387 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008963 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004575 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007935 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.006546 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005633 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009669 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005922 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006367 | | 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005430 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004856 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014645 | | 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004516 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007374 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007743 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004890 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014645 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007374 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005316 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007743 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006581 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004856 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006112 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006581 | | 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004516 | | 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.005052 | | 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005430 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005557 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012351 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.012234 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007218 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005100 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008024 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007912 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009707 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.005011 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005768 | | 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | 0.005936 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005278 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.010625 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.006797 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006545 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004727 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007973 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019067 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007885 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005922 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004600 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004613 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006999 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006882 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009108 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006844 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006014 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006720 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011817 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004554 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006139 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011956 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004815 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006612 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008675 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005557 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006999 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007973 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012351 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.012234 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007218 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005100 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008024 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007912 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009707 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.005011 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005768 | | 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | -0.005936 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007885 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005922 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005278 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.010625 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.006797 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006545 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006882 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011956 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004815 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004600 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004613 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009108 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006844 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006014 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006720 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011817 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004554 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006139 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006612 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008675 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019067 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.004408 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= 0.507424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491235 13.367175 2 0.507443 13.808222 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.980760785740301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6762 % Double Excitation Contribution (+/-): 0.2659 % / 1.0578 % ||T1||/||T2|| : 8.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.670842 | | 3 2 | 1 2 | 79 | | 0.670842 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024482 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4353 % Double Excitation Contribution (+/-): 0.2854 % / 1.2793 % ||T1||/||T2|| : 7.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682382 | | 3 2 | 1 2 | 79 | | -0.682382 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030517 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025018 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491224 13.366880 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.996979811838514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6762 % Double Excitation Contribution (+/-): 0.2659 % / 1.0578 % ||T1||/||T2|| : 8.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.670842 | | 3 2 | 1 2 | 79 | | 0.670842 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024482 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023011 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1048825613 Total MP2 energy: -460.4610480581 Total CC2 energy: -460.4624010928 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4331620 | 11.78694 | 95068.078 | 96.89 | | ^1A1 | 2 | 0.5089495 | 13.84922 | 111701.497 | 97.30 | | ^1A1 | 3 | 0.5522023 | 15.02619 | 121194.390 | 96.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3317894 | 9.02845 | 72819.355 | 99.37 | | ^3A1 | 2 | 0.4752120 | 12.93118 | 104296.975 | 99.28 | | ^3A1 | 3 | 0.4953158 | 13.47823 | 108709.257 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2693919 | 7.33053 | 59124.679 | 96.37 | | ^1B1 | 2 | 0.4278912 | 11.64351 | 93911.260 | 96.40 | | ^1B1 | 3 | 0.4732758 | 12.87849 | 103872.032 | 96.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2476101 | 6.73781 | 54344.140 | 99.03 | | ^3B1 | 2 | 0.4078114 | 11.09711 | 89504.266 | 98.99 | | ^3B1 | 3 | 0.4644889 | 12.63939 | 101943.529 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2693919 | 7.33053 | 59124.679 | 96.37 | | ^1B2 | 2 | 0.4278912 | 11.64351 | 93911.260 | 96.40 | | ^1B2 | 3 | 0.4732758 | 12.87849 | 103872.032 | 96.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2476101 | 6.73781 | 54344.140 | 99.03 | | ^3B2 | 2 | 0.4078114 | 11.09711 | 89504.266 | 98.99 | | ^3B2 | 3 | 0.4644889 | 12.63939 | 101943.529 | 98.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5089494 | 13.84922 | 111701.490 | 96.80 | | ^1A2 | 2 | 0.5117636 | 13.92580 | 112319.121 | 96.96 | | ^1A2 | 3 | 0.5511898 | 14.99864 | 120972.183 | 97.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4953152 | 13.47821 | 108709.112 | 99.12 | | ^3A2 | 2 | 0.5130448 | 13.96066 | 112600.313 | 98.99 | | ^3A2 | 3 | 0.5283353 | 14.37674 | 115956.201 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0292390520 2 ^1A1 -459.9534516212 3 ^1A1 -459.9101988176 1 ^3A1 -460.1306116965 2 ^3A1 -459.9871891050 3 ^3A1 -459.9670852661 1 ^1B1 -460.1930092307 2 ^1B1 -460.0345099026 3 ^1B1 -459.9891252868 1 ^3B1 -460.2147909715 2 ^3B1 -460.0545896469 3 ^3B1 -459.9979121954 1 ^1B2 -460.1930092307 2 ^1B2 -460.0345099026 3 ^1B2 -459.9891252868 1 ^3B2 -460.2147909715 2 ^3B2 -460.0545896469 3 ^3B2 -459.9979121954 1 ^1A2 -459.9534516493 2 ^1A2 -459.9506375159 3 ^1A2 -459.9112112675 1 ^3A2 -459.9670859272 2 ^3A2 -459.9493563111 3 ^3A2 -459.9340657602 Total SCF energy: -460.1048825613 Total RSTAR energy: -460.4624010928 Total CCSD energy: -460.4764607667 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4305223 | 11.71511 | 94488.729 | 95.58 | | ^1A1 | 2 | 0.5058351 | 13.76447 | 111017.964 | 96.39 | | ^1A1 | 3 | 0.5495358 | 14.95363 | 120609.173 | 96.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3290168 | 8.95300 | 72210.837 | 99.17 | | ^3A1 | 2 | 0.4732244 | 12.87709 | 103860.746 | 99.11 | | ^3A1 | 3 | 0.4928482 | 13.41108 | 108167.683 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2656798 | 7.22952 | 58309.986 | 94.64 | | ^1B1 | 2 | 0.4257648 | 11.58565 | 93444.576 | 95.44 | | ^1B1 | 3 | 0.4718275 | 12.83908 | 103554.167 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2450645 | 6.66855 | 53785.450 | 98.71 | | ^3B1 | 2 | 0.4060884 | 11.05023 | 89126.096 | 98.83 | | ^3B1 | 3 | 0.4633665 | 12.60884 | 101697.196 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2656798 | 7.22952 | 58309.986 | 94.64 | | ^1B2 | 2 | 0.4257648 | 11.58565 | 93444.576 | 95.44 | | ^1B2 | 3 | 0.4718275 | 12.83908 | 103554.167 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2450645 | 6.66855 | 53785.450 | 98.71 | | ^3B2 | 2 | 0.4060884 | 11.05023 | 89126.096 | 98.83 | | ^3B2 | 3 | 0.4633665 | 12.60884 | 101697.196 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5058355 | 13.76448 | 111018.057 | 95.80 | | ^1A2 | 2 | 0.5084629 | 13.83598 | 111594.708 | 95.98 | | ^1A2 | 3 | 0.5458042 | 14.85209 | 119790.165 | 95.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4928482 | 13.41108 | 108167.677 | 98.94 | | ^3A2 | 2 | 0.5092881 | 13.85843 | 111775.812 | 98.75 | | ^3A2 | 3 | 0.5244874 | 14.27203 | 115111.678 | 99.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0459384368 2 ^1A1 -459.9706256985 3 ^1A1 -459.9269249353 1 ^3A1 -460.1474439815 2 ^3A1 -460.0032363840 3 ^3A1 -459.9836125327 1 ^1B1 -460.2107809211 2 ^1B1 -460.0506959463 3 ^1B1 -460.0046332621 1 ^3B1 -460.2313962208 2 ^3B1 -460.0703723918 3 ^3B1 -460.0130942437 1 ^1B2 -460.2107809211 2 ^1B2 -460.0506959463 3 ^1B2 -460.0046332621 1 ^3B2 -460.2313962208 2 ^3B2 -460.0703723918 3 ^3B2 -460.0130942437 1 ^1A2 -459.9706252763 2 ^1A2 -459.9679978593 3 ^1A2 -459.9306566084 1 ^3A2 -459.9836125611 2 ^3A2 -459.9671726906 3 ^3A2 -459.9519733669 Total SCF energy: -460.1048825613 Total RSTAR energy: -460.4764607667 Total CC3 energy: -460.4882036203 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4278523 | 11.64245 | 93902.723 | 94.62 | | ^1A1 | 2 | 0.5036510 | 13.70504 | 110538.615 | 95.60 | | ^1A1 | 3 | 0.5480578 | 14.91341 | 120284.793 | 95.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3291602 | 8.95690 | 72242.303 | 99.01 | | ^3A1 | 2 | 0.4722897 | 12.85166 | 103655.608 | 98.91 | | ^3A1 | 3 | 0.4912466 | 13.36750 | 107816.160 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2620428 | 7.13055 | 57511.754 | 93.40 | | ^1B1 | 2 | 0.4230838 | 11.51270 | 92856.164 | 94.33 | | ^1B1 | 3 | 0.4691335 | 12.76577 | 102962.904 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2427717 | 6.60615 | 53282.237 | 98.41 | | ^3B1 | 2 | 0.4043672 | 11.00339 | 88748.334 | 98.52 | | ^3B1 | 3 | 0.4610992 | 12.54715 | 101199.569 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2620428 | 7.13055 | 57511.754 | 93.40 | | ^1B2 | 2 | 0.4230838 | 11.51270 | 92856.164 | 94.33 | | ^1B2 | 3 | 0.4691335 | 12.76577 | 102962.904 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2427717 | 6.60615 | 53282.237 | 98.41 | | ^3B2 | 2 | 0.4043672 | 11.00339 | 88748.334 | 98.52 | | ^3B2 | 3 | 0.4610992 | 12.54715 | 101199.569 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5036487 | 13.70498 | 110538.114 | 94.86 | | ^1A2 | 2 | 0.5063049 | 13.77726 | 111121.078 | 95.04 | | ^1A2 | 3 | 0.5443289 | 14.81194 | 119466.376 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4912238 | 13.36688 | 107811.163 | 98.68 | | ^3A2 | 2 | 0.5074428 | 13.80822 | 111370.828 | 98.44 | | ^3A2 | 3 | 0.5236824 | 14.25012 | 114935.009 | 98.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0603513311 2 ^1A1 -459.9845526262 3 ^1A1 -459.9401457715 1 ^3A1 -460.1590434635 2 ^3A1 -460.0159139173 3 ^3A1 -459.9969570458 1 ^1B1 -460.2261607864 2 ^1B1 -460.0651198035 3 ^1B1 -460.0190701078 1 ^3B1 -460.2454318843 2 ^3B1 -460.0838364540 3 ^3B1 -460.0271044500 1 ^1B2 -460.2261607864 2 ^1B2 -460.0651198035 3 ^1B2 -460.0190701078 1 ^3B2 -460.2454318844 2 ^3B2 -460.0838364540 3 ^3B2 -460.0271044500 1 ^1A2 -459.9845549116 2 ^1A2 -459.9818987308 3 ^1A2 -459.9438747553 1 ^3A2 -459.9969798118 2 ^3A2 -459.9807607857 3 ^3A2 -459.9645211836 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 45699.654 11894.648 Date and time (Linux) : Wed Jan 22 22:33:21 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 41 minutes 43 seconds Total wall time used in DALTON: 3 hours 18 minutes 16 seconds Date and time (Linux) : Wed Jan 22 22:33:21 2020 Host name : nazare070.cluster