************************************************************************ *************** 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 13:24:35 2020 Host name : nazare073.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.95389468 Isotope 1 5 : 0.00000000 0.00000000 -1.64610532 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6461053207 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.194506 0.000000 1.000000 0.000000 IC 13.194506 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38302.23 MHz ( 1.277625 cm-1) @ Nuclear repulsion energy : 17.307692307692 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.35452551 0.90111391 3.00579245 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.16 seconds Total CPU time used in HERMIT: 4.40 seconds Total wall time used in HERMIT: 1.17 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: 6 2 2 0 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 -26.384203 -7.700657 -1.704983 -0.801002 -0.404147 -0.190108 Huckel EWMO eigenvalues for symmetry : 2 -0.761039 -0.278861 Huckel EWMO eigenvalues for symmetry : 3 -0.761039 -0.278861 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:24:36 2020 Host name : nazare073.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 14 @ 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 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 1.17 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -124.004307001 1.78D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.994662 @ MULPOP B 0.46; F -0.46; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.139448763 4.24D-01 -1.35D-01 5 1 1 0 Virial theorem: -V/T = 2.005391 @ MULPOP B 0.26; F -0.26; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.150471403 1.97D-01 -1.10D-02 5 1 1 0 Virial theorem: -V/T = 1.999736 @ MULPOP B 0.29; F -0.29; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.152601216 6.19D-02 -2.13D-03 5 1 1 0 Virial theorem: -V/T = 2.002555 @ MULPOP B 0.27; F -0.27; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.152962369 1.69D-02 -3.61D-04 5 1 1 0 Virial theorem: -V/T = 2.001968 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 6 -124.153009631 3.47D-03 -4.73D-05 5 1 1 0 Virial theorem: -V/T = 2.001992 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 7 -124.153011211 4.07D-04 -1.58D-06 5 1 1 0 Virial theorem: -V/T = 2.002005 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 8 -124.153011243 6.12D-05 -3.20D-08 5 1 1 0 Virial theorem: -V/T = 2.002004 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 9 -124.153011243 6.37D-06 -6.05D-10 5 1 1 0 Virial theorem: -V/T = 2.002004 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 10 -124.153011243 1.33D-06 -7.25D-12 5 1 1 0 Virial theorem: -V/T = 2.002004 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 11 -124.153011243 3.15D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.153011243310 3.15D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.34817466 -7.73571588 -1.64253145 -0.80609045 -0.41980750 0.11883533 0.14590087 0.35890961 0.36948000 0.45235763 0.49825844 0.63220393 0.78444132 1.06777532 1.09729193 1.15091773 1.17712026 1.29359657 1.50680917 1.85436043 1.86796369 2.19402833 2.31634764 2.40206555 2.63240735 2 B1 -0.70405105 0.06563581 0.21567650 0.44067233 0.65245150 0.73035000 1.13447329 1.20769674 1.42495791 1.52561912 2.15555827 2.43796425 2.55132280 3.34776681 3.84292121 3.92141756 4.04946332 4.22231337 4.62272947 5.01205470 5.31131937 3 B2 -0.70405105 0.06563581 0.21567650 0.44067233 0.65245150 0.73035000 1.13447329 1.20769674 1.42495791 1.52561912 2.15555827 2.43796425 2.55132280 3.34776681 3.84292121 3.92141756 4.04946332 4.22231337 4.62272947 5.01205470 5.31131937 4 A2 0.36948000 1.06777532 1.17712026 1.85436043 2.40206555 3.37807439 3.50533835 3.91939576 5.00574846 5.19316616 5.54766660 11.92205906 12.09525250 14.95801392 15.49993440 31.43284862 E(LUMO) : 0.06563581 au (symmetry 3) - E(HOMO) : -0.41980750 au (symmetry 1) ------------------------------------------ gap : 0.48544331 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.420 0.922 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.153011243310 @ Nuclear repulsion: 17.307692307692 @ Electronic energy: -141.460703551002 @ Final gradient norm: 0.000000315344 Date and time (Linux) : Wed Jan 22 13:24:37 2020 Host name : nazare073.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 B :s 0.0001 0.9999 -0.0100 0.0062 -0.0015 -0.1232 -0.0931 2 B :s 0.0004 -0.0006 0.1689 -0.4644 -0.8030 -0.7421 -0.7026 3 B :s -0.0001 -0.0078 0.0077 -0.0712 0.0685 -3.8766 -2.8613 4 B :s -0.0001 0.0114 -0.0665 0.1983 -0.1299 3.7993 3.8313 5 B :s -0.0001 0.0002 -0.0371 0.1439 -0.1713 7.4437 4.1724 6 B :pz 0.0002 0.0315 0.1674 -0.3197 0.5316 0.2565 -0.0459 7 B :pz -0.0003 -0.0183 -0.0038 -0.0219 -0.0130 0.2512 -0.6605 8 B :pz 0.0003 -0.0189 -0.0806 0.1984 -0.0494 -1.7243 3.1797 9 B :pz -0.0001 -0.0079 -0.0388 0.0887 -0.0849 0.7186 -1.6026 10 B :dxx -0.0000 0.0005 -0.0028 0.0053 -0.0050 0.1589 0.1232 11 B :dyy -0.0000 0.0005 -0.0028 0.0053 -0.0050 0.1589 0.1232 12 B :dzz -0.0000 0.0005 0.0066 -0.0043 0.0017 0.1751 0.1169 13 B :dxx 0.0000 -0.0027 -0.0025 -0.0089 0.0149 -1.2689 -0.9946 14 B :dyy 0.0000 -0.0027 -0.0025 -0.0089 0.0149 -1.2689 -0.9946 15 B :dzz -0.0002 -0.0041 0.0084 -0.0493 0.0408 -1.4308 -0.9292 16 B :dxx -0.0000 -0.0005 -0.0027 -0.0072 0.0138 -1.3789 -0.8964 17 B :dyy -0.0000 -0.0005 -0.0027 -0.0072 0.0138 -1.3789 -0.8964 18 B :dzz 0.0000 -0.0008 0.0009 -0.0007 0.0264 -1.5733 -0.8473 19 B :fxxz 0.0000 0.0008 -0.0008 0.0008 -0.0006 0.0048 -0.0158 20 B :fyyz 0.0000 0.0008 -0.0008 0.0008 -0.0006 0.0048 -0.0158 21 B :fzzz -0.0000 0.0005 0.0025 -0.0030 0.0005 0.0009 -0.0175 22 B :fxxz -0.0001 0.0006 0.0011 -0.0084 -0.0022 0.1384 -0.3078 23 B :fyyz -0.0001 0.0006 0.0011 -0.0084 -0.0022 0.1384 -0.3078 24 B :fzzz -0.0001 0.0002 0.0040 -0.0125 -0.0010 0.0979 -0.3033 25 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0009 0.0512 0.0417 26 B :g500 -0.0000 0.0002 -0.0002 0.0010 -0.0018 0.1024 0.0835 27 B :g500 0.0000 0.0003 -0.0004 0.0028 -0.0023 0.1133 0.0785 28 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0009 0.0512 0.0417 29 B :g500 0.0000 0.0003 -0.0004 0.0028 -0.0023 0.1133 0.0785 30 B :g500 0.0000 0.0001 0.0006 0.0014 -0.0011 0.0581 0.0365 31 F :s 1.0017 -0.0000 -0.0086 0.0001 0.0002 -0.0012 0.0065 32 F :s 0.0069 0.0014 0.9216 0.2091 0.0811 -0.1294 0.1409 33 F :s 0.0000 -0.0008 0.0062 0.0149 -0.0025 -0.0219 -0.0515 34 F :s -0.0023 0.0017 -0.0082 0.0069 0.0089 -0.1083 0.0667 35 F :s -0.0031 0.0039 -0.0296 0.0404 0.0268 0.7884 0.1296 36 F :pz -0.0049 -0.0017 -0.0779 0.8415 -0.2545 -0.0416 -0.0828 37 F :pz 0.0027 0.0017 -0.0032 0.0088 -0.0021 -0.0327 0.0771 38 F :pz 0.0018 -0.0067 0.0040 -0.0627 0.0075 0.1774 -0.3141 39 F :pz 0.0011 -0.0007 0.0105 -0.0186 -0.0184 -0.4618 0.1962 46 F :dxx 0.0002 -0.0004 0.0038 0.0107 -0.0025 -0.0395 -0.0296 47 F :dyy 0.0002 -0.0004 0.0038 0.0107 -0.0025 -0.0395 -0.0296 48 F :dzz 0.0004 0.0011 0.0087 -0.0012 0.0004 -0.0030 -0.0215 52 F :fxxz -0.0000 0.0007 -0.0005 0.0053 -0.0007 -0.0219 0.0308 53 F :fyyz -0.0000 0.0007 -0.0005 0.0053 -0.0007 -0.0219 0.0308 54 F :fzzz -0.0001 0.0004 -0.0017 0.0078 -0.0018 -0.0249 0.0296 Orbital 8 9 10 11 12 13 14 1 B :s -0.1307 -0.0000 0.0388 -0.3085 0.0366 0.0085 -0.0000 2 B :s -0.5751 -0.0000 -0.0683 -0.7357 0.1090 0.3050 -0.0000 3 B :s -4.3279 -0.0000 1.5924 -10.6071 1.2849 -0.0661 -0.0000 4 B :s 8.0943 0.0000 -7.9215 16.2476 -0.5886 -2.2335 0.0000 5 B :s 3.9209 -0.0000 1.9962 9.6681 -2.1561 1.8305 0.0000 6 B :pz -0.2420 -0.0000 -0.4612 -0.0442 0.8906 1.2127 0.0000 7 B :pz 0.8432 -0.0000 1.0370 -0.0949 2.5017 1.2324 -0.0000 8 B :pz -2.2701 -0.0000 -8.8302 -0.1787 -9.3340 -7.0087 -0.0000 9 B :pz 1.0361 0.0000 1.2773 -0.4424 0.2638 0.9955 -0.0000 10 B :dxx 0.1625 -0.1313 -0.0840 0.4575 0.0035 -0.0779 -0.3402 11 B :dyy 0.1625 0.1313 -0.0840 0.4575 0.0035 -0.0779 0.3402 12 B :dzz 0.1955 0.0000 0.0179 0.4102 -0.2174 0.1993 0.0000 13 B :dxx -1.4001 0.7531 0.6455 -3.6117 0.0541 0.5264 2.3662 14 B :dyy -1.4001 -0.7531 0.6455 -3.6117 0.0541 0.5264 -2.3662 15 B :dzz -1.3049 -0.0000 -0.1614 -3.4717 1.6370 -1.4126 -0.0000 16 B :dxx -1.3917 -0.6629 0.1051 -2.7612 0.6640 -0.5146 -0.5675 17 B :dyy -1.3917 0.6629 0.1051 -2.7612 0.6640 -0.5146 0.5675 18 B :dzz -0.2077 0.0000 -1.5891 -3.5074 -0.2922 0.0277 -0.0000 19 B :fxxz 0.0243 0.0009 0.0066 -0.0066 0.0476 0.0258 -0.0123 20 B :fyyz 0.0243 -0.0009 0.0066 -0.0066 0.0476 0.0258 0.0123 21 B :fzzz 0.0344 0.0000 -0.0001 -0.0129 0.0679 0.0090 0.0000 22 B :fxxz 0.3003 -0.0104 0.5865 -0.0198 1.0511 0.6157 0.1278 23 B :fyyz 0.3003 0.0104 0.5865 -0.0198 1.0511 0.6157 -0.1278 24 B :fzzz 0.4803 -0.0000 0.3069 -0.0947 1.1584 0.4919 -0.0000 25 B :g500 0.0523 -0.0630 -0.0290 0.1513 0.0107 -0.0401 -0.1797 26 B :g500 0.1046 0.0000 -0.0579 0.3027 0.0215 -0.0802 0.0000 27 B :g500 0.1095 -0.0631 -0.0069 0.2856 -0.0943 0.0637 -0.1786 28 B :g500 0.0523 0.0630 -0.0290 0.1513 0.0107 -0.0401 0.1797 29 B :g500 0.1095 0.0631 -0.0069 0.2856 -0.0943 0.0637 0.1786 30 B :g500 0.0720 0.0000 -0.0026 0.1275 -0.0919 0.0924 0.0000 31 F :s -0.0166 -0.0000 0.0288 0.0195 0.0216 -0.0299 -0.0000 32 F :s -0.0061 0.0000 0.4368 0.0748 0.0421 -0.1284 0.0000 33 F :s 0.2055 -0.0000 -0.3778 -0.2440 -0.2461 0.2769 0.0000 34 F :s 0.1847 -0.0000 -0.7903 -0.2537 -0.3935 -0.1329 -0.0000 35 F :s -3.4183 0.0000 8.9020 2.9277 1.3573 0.7084 0.0000 36 F :pz -0.2669 0.0000 -0.1930 0.1386 -0.0137 0.5292 0.0000 37 F :pz -0.1793 -0.0000 0.0017 0.1049 0.0038 -0.3430 -0.0000 38 F :pz 0.7019 0.0000 0.0734 -0.4172 -0.2880 1.6777 0.0000 39 F :pz 0.8321 -0.0000 -3.0686 -0.1098 1.6903 -2.2166 -0.0000 40 F :dxx 0.0061 -0.0007 -0.0083 -0.0078 -0.0097 0.0100 0.0021 41 F :dyy 0.0061 0.0007 -0.0083 -0.0078 -0.0097 0.0100 -0.0021 42 F :dzz 0.0069 0.0000 -0.0104 -0.0055 -0.0037 0.0104 0.0000 43 F :dxx 0.0148 -0.0018 -0.0284 -0.0185 -0.0201 0.0163 0.0050 44 F :dyy 0.0148 0.0018 -0.0284 -0.0185 -0.0201 0.0163 -0.0050 45 F :dzz 0.0149 -0.0000 -0.0309 -0.0201 -0.0112 0.0229 -0.0000 46 F :dxx 0.1940 -0.0060 -0.4627 -0.2380 -0.2148 0.1258 0.0470 47 F :dyy 0.1940 0.0060 -0.4627 -0.2380 -0.2148 0.1258 -0.0470 48 F :dzz 0.0798 -0.0000 -0.2437 -0.1517 -0.3258 0.2810 0.0000 52 F :fxxz -0.0608 0.0011 -0.0302 0.0366 0.0446 -0.1776 0.0020 53 F :fyyz -0.0608 -0.0011 -0.0302 0.0366 0.0446 -0.1776 -0.0020 54 F :fzzz -0.0522 -0.0000 -0.0453 0.0294 0.0507 -0.1848 -0.0000 Orbital 15 1 B :s -0.4920 2 B :s -2.8224 3 B :s -15.7700 4 B :s 35.1131 5 B :s 5.1833 6 B :pz -0.2889 7 B :pz -0.2648 8 B :pz 7.0869 10 B :dxx 0.6962 11 B :dyy 0.6962 12 B :dzz 0.4673 13 B :dxx -5.5811 14 B :dyy -5.5811 15 B :dzz -3.9795 16 B :dxx -2.3306 17 B :dyy -2.3306 18 B :dzz -0.6103 19 B :fxxz 0.0115 20 B :fyyz 0.0115 21 B :fzzz 0.0238 22 B :fxxz -0.1793 23 B :fyyz -0.1793 24 B :fzzz 0.1652 25 B :g500 0.2343 26 B :g500 0.4686 27 B :g500 0.3636 28 B :g500 0.2343 29 B :g500 0.3636 30 B :g500 0.1569 31 F :s -0.0997 32 F :s -0.0638 33 F :s 1.3675 34 F :s 2.1804 35 F :s -17.7372 36 F :pz -0.0151 37 F :pz -0.2624 38 F :pz 1.1148 39 F :pz 3.9795 40 F :dxx 0.0394 41 F :dyy 0.0394 42 F :dzz 0.0400 43 F :dxx 0.1044 44 F :dyy 0.1044 45 F :dzz 0.0920 46 F :dxx 1.3907 47 F :dyy 1.3907 48 F :dzz 1.1288 52 F :fxxz -0.0959 53 F :fyyz -0.0959 54 F :fzzz -0.0825 55 F :g500 0.0132 56 F :g500 0.0264 57 F :g500 0.0286 58 F :g500 0.0132 59 F :g500 0.0286 60 F :g500 0.0159 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1899 -0.6167 0.6167 0.1359 1.3384 0.2912 0.0510 2 B :px -0.0022 -0.2216 -0.9395 -0.1724 2.4491 0.7197 -0.0120 3 B :px 0.0703 1.1375 4.5631 0.8176 -10.7861 -3.4692 0.0599 4 B :px 0.0300 -0.8223 -1.8338 -0.0598 1.1715 -0.1681 0.1297 5 B :dxz -0.0090 0.0143 -0.0208 0.3050 -0.0284 0.0986 0.6897 6 B :dxz -0.0275 -0.0686 0.1380 -1.7955 0.2554 -0.6960 -4.8493 7 B :dxz -0.0140 0.0272 -0.0953 1.6650 0.0004 -0.9617 1.4231 8 B :fxxx -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039 9 B :fxyy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039 10 B :fxzz -0.0046 -0.0057 -0.0240 -0.0056 0.0542 0.0234 0.0001 11 B :fxxx -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137 12 B :fxyy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137 13 B :fxzz -0.0112 -0.1161 -0.4509 -0.0497 1.1729 0.1792 0.0401 14 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628 15 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628 16 B :g500 -0.0010 0.0059 -0.0120 0.1496 -0.0134 0.0462 0.3718 17 F :px -0.9334 0.2579 -0.1074 -0.2729 0.0446 -0.3577 0.3555 18 F :px 0.0087 0.0266 -0.0027 -0.0044 -0.0686 0.7872 -0.3010 19 F :px -0.0093 -0.1296 0.0042 -0.0176 0.3481 -3.6208 1.3494 20 F :px -0.0064 0.1502 -0.0571 -0.4561 -0.2234 2.9012 -1.0138 23 F :dxz 0.0160 -0.0006 -0.0239 -0.0032 0.0225 -0.0807 0.0782 24 F :fxxx -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038 25 F :fxyy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038 26 F :fxzz -0.0007 0.0008 0.0001 0.0013 -0.0016 0.0151 -0.0032 27 F :fxxx 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228 28 F :fxyy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228 29 F :fxzz -0.0025 0.0140 0.0016 -0.0025 -0.0363 0.3768 -0.1408 Orbital 8 9 10 11 1 B :px -0.0000 0.0260 1.1174 -0.2377 2 B :px 0.0000 0.2655 -2.1134 -0.0778 3 B :px 0.0000 -1.5405 10.0334 -0.1050 4 B :px 0.0000 0.0078 -1.2416 -0.1570 5 B :dxz -0.0000 0.0489 0.0713 0.8066 6 B :dxz 0.0000 -0.3416 -0.3645 -4.0167 7 B :dxz 0.0000 -0.7232 0.0890 -0.2052 8 B :fxxx 0.0262 -0.0138 -0.0730 -0.0118 9 B :fxyy -0.0787 -0.0138 -0.0730 -0.0118 10 B :fxzz -0.0000 0.0672 -0.0765 0.0332 11 B :fxxx -0.2175 0.3507 -1.4695 0.0229 12 B :fxyy 0.6525 0.3507 -1.4695 0.0229 13 B :fxzz -0.0000 -0.9149 -1.5320 -0.5288 14 B :g500 -0.0018 0.0318 0.0302 0.3737 15 B :g500 0.0054 0.0318 0.0302 0.3737 16 B :g500 -0.0000 -0.0309 0.0168 0.3375 17 F :px -0.0000 0.1764 0.0865 0.6065 18 F :px 0.0000 -0.4797 -0.1561 1.3148 19 F :px 0.0000 2.0201 0.6523 -5.7043 20 F :px -0.0000 0.8623 -0.1949 1.9145 21 F :dxz 0.0000 0.0138 0.0040 0.0005 22 F :dxz 0.0000 -0.0015 -0.0033 -0.1176 23 F :dxz -0.0000 -0.2645 -0.0777 -1.1530 24 F :fxxx -0.0001 -0.0027 -0.0007 0.0288 25 F :fxyy 0.0002 -0.0027 -0.0007 0.0288 26 F :fxzz 0.0000 -0.0113 -0.0024 0.0270 27 F :fxxx -0.0006 -0.1994 -0.0615 0.6308 28 F :fxyy 0.0018 -0.1994 -0.0615 0.6308 29 F :fxzz -0.0000 -0.1411 -0.0475 0.6510 30 F :g500 -0.0001 0.0062 0.0026 0.0211 31 F :g500 0.0003 0.0062 0.0026 0.0211 32 F :g500 -0.0000 0.0052 0.0019 0.0207 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1899 -0.6167 0.6167 0.1359 1.3384 0.2912 0.0510 2 B :py -0.0022 -0.2216 -0.9395 -0.1724 2.4491 0.7197 -0.0120 3 B :py 0.0703 1.1375 4.5631 0.8176 -10.7861 -3.4692 0.0599 4 B :py 0.0300 -0.8223 -1.8338 -0.0598 1.1715 -0.1681 0.1297 5 B :dyz -0.0090 0.0143 -0.0208 0.3050 -0.0284 0.0986 0.6897 6 B :dyz -0.0275 -0.0686 0.1380 -1.7955 0.2554 -0.6960 -4.8493 7 B :dyz -0.0140 0.0272 -0.0953 1.6650 0.0004 -0.9617 1.4231 8 B :fxxy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039 9 B :fyyy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039 10 B :fyzz -0.0046 -0.0057 -0.0240 -0.0056 0.0542 0.0234 0.0001 11 B :fxxy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137 12 B :fyyy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137 13 B :fyzz -0.0112 -0.1161 -0.4509 -0.0497 1.1729 0.1792 0.0401 14 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628 15 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628 16 B :g500 -0.0010 0.0059 -0.0120 0.1496 -0.0134 0.0462 0.3718 17 F :py -0.9334 0.2579 -0.1074 -0.2729 0.0446 -0.3577 0.3555 18 F :py 0.0087 0.0266 -0.0027 -0.0044 -0.0686 0.7872 -0.3010 19 F :py -0.0093 -0.1296 0.0042 -0.0176 0.3481 -3.6208 1.3494 20 F :py -0.0064 0.1502 -0.0571 -0.4561 -0.2234 2.9012 -1.0138 23 F :dyz 0.0160 -0.0006 -0.0239 -0.0032 0.0225 -0.0807 0.0782 24 F :fxxy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038 25 F :fyyy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038 26 F :fyzz -0.0007 0.0008 0.0001 0.0013 -0.0016 0.0151 -0.0032 27 F :fxxy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228 28 F :fyyy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228 29 F :fyzz -0.0025 0.0140 0.0016 -0.0025 -0.0363 0.3768 -0.1408 Orbital 8 9 10 11 1 B :py -0.0000 0.0260 1.1174 -0.2377 2 B :py 0.0000 0.2655 -2.1134 -0.0778 3 B :py 0.0000 -1.5405 10.0334 -0.1050 4 B :py 0.0000 0.0078 -1.2416 -0.1570 5 B :dyz -0.0000 0.0489 0.0713 0.8066 6 B :dyz -0.0000 -0.3416 -0.3645 -4.0167 7 B :dyz 0.0000 -0.7232 0.0890 -0.2052 8 B :fxxy -0.0787 -0.0138 -0.0730 -0.0118 9 B :fyyy 0.0262 -0.0138 -0.0730 -0.0118 10 B :fyzz -0.0000 0.0672 -0.0765 0.0332 11 B :fxxy 0.6525 0.3507 -1.4695 0.0229 12 B :fyyy -0.2175 0.3507 -1.4695 0.0229 13 B :fyzz -0.0000 -0.9149 -1.5320 -0.5288 14 B :g500 0.0054 0.0318 0.0302 0.3737 15 B :g500 -0.0018 0.0318 0.0302 0.3737 16 B :g500 -0.0000 -0.0309 0.0168 0.3375 17 F :py -0.0000 0.1764 0.0865 0.6065 18 F :py 0.0000 -0.4797 -0.1561 1.3148 19 F :py 0.0000 2.0201 0.6523 -5.7043 20 F :py -0.0000 0.8623 -0.1949 1.9145 21 F :dyz 0.0000 0.0138 0.0040 0.0005 22 F :dyz 0.0000 -0.0015 -0.0033 -0.1176 23 F :dyz -0.0000 -0.2645 -0.0777 -1.1530 24 F :fxxy 0.0002 -0.0027 -0.0007 0.0288 25 F :fyyy -0.0001 -0.0027 -0.0007 0.0288 26 F :fyzz -0.0000 -0.0113 -0.0024 0.0270 27 F :fxxy 0.0018 -0.1994 -0.0615 0.6308 28 F :fyyy -0.0006 -0.1994 -0.0615 0.6308 29 F :fyzz 0.0000 -0.1411 -0.0475 0.6510 30 F :g500 0.0003 0.0062 0.0026 0.0211 31 F :g500 -0.0001 0.0062 0.0026 0.0211 32 F :g500 0.0000 0.0052 0.0019 0.0207 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2627 -0.6805 0.2117 0.0763 -1.6118 0.0000 0.0686 2 B :dxy -1.5063 4.7324 -1.4925 -0.5429 7.0399 -0.0000 -0.2849 3 B :dxy 1.3258 -1.1351 0.2904 -0.0754 -0.8527 0.0000 -0.0215 4 B :fxyz -0.0019 -0.0247 -0.1134 0.0622 -0.0264 -0.0000 -0.3096 5 B :fxyz 0.0207 0.2555 0.9322 -0.6747 0.0399 0.0000 0.0373 6 B :g500 0.1261 -0.3595 0.1115 0.0327 -0.7310 -0.2887 0.1251 7 B :g500 0.1261 -0.3595 0.1115 0.0327 -0.7310 0.2887 0.1251 8 B :g500 0.1261 -0.3571 0.1253 0.0570 -0.7368 -0.0000 -0.5507 10 F :dxy 0.0036 0.0100 0.0155 0.1095 -0.0051 0.0000 0.0302 11 F :dxy 0.0121 0.0940 0.1767 1.1568 -0.0555 -0.0000 0.3878 12 F :fxyz 0.0001 -0.0025 -0.0054 0.0003 -0.0015 -0.0000 -0.0211 13 F :fxyz -0.0023 0.0040 0.0241 0.0025 0.0154 -0.0000 0.2613 14 F :g500 0.0004 -0.0013 -0.0023 -0.0243 0.0007 -0.0007 -0.0128 15 F :g500 0.0004 -0.0013 -0.0023 -0.0243 0.0007 0.0007 -0.0128 16 F :g500 0.0001 -0.0003 -0.0037 -0.0238 0.0010 -0.0000 -0.0090 Orbital 8 9 10 1 B :dxy 0.0077 0.2979 -0.1753 2 B :dxy -0.0594 5.0913 -2.1170 3 B :dxy -0.0132 -0.4847 0.1545 4 B :fxyz 1.1093 0.1388 0.3070 5 B :fxyz -0.6338 0.0096 -0.0048 6 B :g500 0.0451 -0.6579 0.2416 7 B :g500 0.0451 -0.6579 0.2416 8 B :g500 -0.2776 -0.4995 0.5657 9 F :dxy 0.0040 -0.0446 -0.1157 10 F :dxy 0.0341 -0.0134 -0.0254 11 F :dxy 0.2064 0.0429 0.1807 12 F :fxyz 0.0155 -0.0271 -0.0619 13 F :fxyz -0.1419 0.3571 0.8023 14 F :g500 0.0010 -0.0292 -0.0744 15 F :g500 0.0010 -0.0292 -0.0744 16 F :g500 0.0134 -0.0259 -0.0680 Total CPU time used in SIRIUS : 2.51 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 13:24:37 2020 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3482 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7357 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.5103561770136906 Iter. 1: Coupled cluster CC2 energy : -124.5100681982471116 Iter. 2: Coupled cluster CC2 energy : -124.5149038075626464 Iter. 3: Coupled cluster CC2 energy : -124.5168395605541889 Iter. 4: Coupled cluster CC2 energy : -124.5168170777018020 Iter. 5: Coupled cluster CC2 energy : -124.5168207564519633 Iter. 6: Coupled cluster CC2 energy : -124.5168404469078496 Iter. 7: Coupled cluster CC2 energy : -124.5168429202210660 Iter. 8: Coupled cluster CC2 energy : -124.5168421792336062 Iter. 9: Coupled cluster CC2 energy : -124.5168421484187888 Iter. 10: Coupled cluster CC2 energy : -124.5168421793320732 Iter. 11: Coupled cluster CC2 energy : -124.5168421706165134 CC2 energy converged to within 0.10D-07 is -124.516842170617 Final 2-norm of the CC vector function: 6.36661828D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1530112433 Total MP2 energy: -124.5103561770 Total CC2 energy: -124.5168421706 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3402294206 9.2581134831 2 0.3663862465 9.9698769228 3 0.3837446244 10.4422224135 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.176612750029804 @@ 1 2 -124.150455924116216 @@ 1 3 -124.133097546201441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8047 % Double Excitation Contribution : 3.1953 % ||T1||/||T2|| : 5.5042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.807652 | | 1 1 | 2 3 | 112 | | -0.469079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.064930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0118 % Double Excitation Contribution : 2.9882 % ||T1||/||T2|| : 5.6978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.496999 | | 1 1 | 2 3 | 112 | | 0.830079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.038933 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071278 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.048184 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.036970 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.038443 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.038442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4165 % Double Excitation Contribution : 6.5835 % ||T1||/||T2|| : 3.7669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.623336 | | 2 2 | 2 1 | 167 | | 0.265471 | | 3 3 | 1 1 | 197 | | 0.623346 | | 3 3 | 2 1 | 198 | | -0.265437 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.073732 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.064525 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.073737 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.064522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193304 Printed all double excitations greater than 0.051317 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2996615327 8.1542050985 2 0.3358672547 9.1394129122 3 0.3648193226 9.9272387556 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.217180637943500 @@ 1 2 -124.180974915879261 @@ 1 3 -124.152022847974820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3664 % Double Excitation Contribution (+/-): 0.1693 % / 0.4642 % ||T1||/||T2|| : 12.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.857432 | | 1 1 | 2 3 | 112 | | -0.282939 | | 1 1 | 3 3 | 113 | | -0.348927 | | 1 1 | 5 3 | 115 | | -0.202245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.020375 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.017309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4747 % Double Excitation Contribution (+/-): 0.1204 % / 0.4049 % ||T1||/||T2|| : 13.7609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.331286 | | 1 1 | 2 3 | 112 | | 0.898951 | | 1 1 | 6 3 | 116 | | -0.200823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.020012 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.019138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8642 % Double Excitation Contribution (+/-): 1.0469 % / 1.0889 % ||T1||/||T2|| : 6.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.627349 | | 2 2 | 2 1 | 167 | | -0.268191 | | 3 3 | 1 1 | 197 | | 0.627718 | | 3 3 | 2 1 | 198 | | -0.268352 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.054384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029229 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2299954254 6.2584938862 2 0.3990825098 10.8595875046 3 0.4946583362 13.4603380390 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.286846745250941 @@ 2 2 -124.117759660856279 @@ 2 3 -124.022183834417064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9428 % Double Excitation Contribution : 3.0572 % ||T1||/||T2|| : 5.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.912221 | | 2 1 | 2 3 | 64 | | -0.327329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.045006 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.052425 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037468 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6813 % Double Excitation Contribution : 3.3187 % ||T1||/||T2|| : 5.3975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.348420 | | 2 1 | 2 3 | 64 | | 0.895689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085867 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061825 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.048932 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.043915 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.037415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1378 % Double Excitation Contribution : 6.8622 % ||T1||/||T2|| : 3.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.586108 | | 1 2 | 2 1 | 95 | | -0.227415 | | 2 1 | 1 2 | 32 | | 0.652495 | | 2 1 | 2 2 | 33 | | -0.260062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.057840 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.069566 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.060863 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.056208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052392 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1205563298 3.2805046098 2 0.3884905606 10.5713659054 3 0.4691717873 12.7668137635 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.396285840791080 @@ 2 2 -124.128351610055674 @@ 2 3 -124.047670383359801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6792 % Double Excitation Contribution (+/-): 0.0730 % / 0.2478 % ||T1||/||T2|| : 17.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.870823 | | 2 1 | 2 3 | 64 | | -0.468483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.014225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199679 Printed all double excitations greater than 0.011328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2865 % Double Excitation Contribution (+/-): 0.1456 % / 0.5679 % ||T1||/||T2|| : 11.7961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.476638 | | 2 1 | 2 3 | 64 | | 0.850059 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.032058 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.018692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6645 % Double Excitation Contribution (+/-): 0.7090 % / 1.6265 % ||T1||/||T2|| : 6.4667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.873591 | | 2 1 | 2 2 | 33 | | -0.410527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.035067 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.038235 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.037505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.030564 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2299954254 6.2584938862 2 0.3990825098 10.8595875046 3 0.4946583362 13.4603380390 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.286846745250941 @@ 3 2 -124.117759660856350 @@ 3 3 -124.022183834417064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9428 % Double Excitation Contribution : 3.0572 % ||T1||/||T2|| : 5.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.912221 | | 3 1 | 2 3 | 64 | | -0.327329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.045006 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.052425 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037468 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6813 % Double Excitation Contribution : 3.3187 % ||T1||/||T2|| : 5.3975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.348420 | | 3 1 | 2 3 | 64 | | 0.895689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085867 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061825 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.048932 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.043915 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.037415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1378 % Double Excitation Contribution : 6.8622 % ||T1||/||T2|| : 3.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.586108 | | 1 3 | 2 1 | 111 | | -0.227415 | | 3 1 | 1 2 | 32 | | 0.652495 | | 3 1 | 2 2 | 33 | | -0.260062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.060863 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.069566 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.057840 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.056208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052392 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1205563298 3.2805046098 2 0.3884905606 10.5713659054 3 0.4691717873 12.7668137635 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.396285840791080 @@ 3 2 -124.128351610055716 @@ 3 3 -124.047670383359801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6792 % Double Excitation Contribution (+/-): 0.0730 % / 0.2478 % ||T1||/||T2|| : 17.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.870823 | | 3 1 | 2 3 | 64 | | -0.468483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.014225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199679 Printed all double excitations greater than 0.011328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2865 % Double Excitation Contribution (+/-): 0.1456 % / 0.5679 % ||T1||/||T2|| : 11.7961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.476638 | | 3 1 | 2 3 | 64 | | 0.850059 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.032058 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.018692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6645 % Double Excitation Contribution (+/-): 0.7090 % / 1.6265 % ||T1||/||T2|| : 6.4667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.873591 | | 3 1 | 2 2 | 33 | | -0.410527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.037505 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.038235 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.035067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.030564 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3837430575 10.4421797748 2 0.3842165099 10.4550630708 3 0.5243780588 14.2690528282 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.133099113142308 @@ 4 2 -124.132625660713757 @@ 4 3 -123.992464111856592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2939 % Double Excitation Contribution : 7.7061 % ||T1||/||T2|| : 3.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.619593 | | 2 3 | 2 1 | 81 | | -0.263839 | | 3 2 | 1 1 | 49 | | 0.619593 | | 3 2 | 2 1 | 50 | | -0.263839 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076608 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.069973 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.069973 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192139 Printed all double excitations greater than 0.055520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8793 % Double Excitation Contribution : 7.1207 % ||T1||/||T2|| : 3.6116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.621577 | | 2 3 | 2 1 | 81 | | 0.263484 | | 3 2 | 1 1 | 49 | | 0.621577 | | 3 2 | 2 1 | 50 | | -0.263484 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.067389 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.067389 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.067389 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.067389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192748 Printed all double excitations greater than 0.053369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2876 % Double Excitation Contribution : 4.7124 % ||T1||/||T2|| : 4.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.971228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.131734 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.074553 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.058305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043416 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3751966360 10.2096198161 2 0.3837016362 10.4410526455 3 0.5176589831 14.0862174780 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.141645534631067 @@ 4 2 -124.133140534383770 @@ 4 3 -123.999183187546990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6604 % Double Excitation Contribution (+/-): 0.6563 % / 1.6832 % ||T1||/||T2|| : 6.4609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.634168 | | 2 3 | 2 1 | 81 | | -0.269731 | | 3 2 | 1 1 | 49 | | 0.634168 | | 3 2 | 2 1 | 50 | | -0.269731 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032615 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.030591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4190 % Double Excitation Contribution (+/-): 0.6866 % / 1.8944 % ||T1||/||T2|| : 6.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.637047 | | 2 3 | 2 1 | 81 | | 0.268643 | | 3 2 | 1 1 | 49 | | 0.637047 | | 3 2 | 2 1 | 50 | | -0.268643 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037919 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.037919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4059 % Double Excitation Contribution (+/-): 0.1100 % / 0.4840 % ||T1||/||T2|| : 12.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.989481 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.028322 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.019306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015415 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5168421706165134 Iter. 1: Coupled cluster CCSD energy : -124.5080530271181800 Iter. 2: Coupled cluster CCSD energy : -124.5166622774823963 Iter. 3: Coupled cluster CCSD energy : -124.5197660981928323 Iter. 4: Coupled cluster CCSD energy : -124.5191622145233481 Iter. 5: Coupled cluster CCSD energy : -124.5192241257129382 Iter. 6: Coupled cluster CCSD energy : -124.5191908678254293 Iter. 7: Coupled cluster CCSD energy : -124.5191848950370428 Iter. 8: Coupled cluster CCSD energy : -124.5191837449650620 Iter. 9: Coupled cluster CCSD energy : -124.5191838463184979 Iter. 10: Coupled cluster CCSD energy : -124.5191833814569975 Iter. 11: Coupled cluster CCSD energy : -124.5191833820611436 CCSD energy converged to within 0.10D-07 is -124.519183382061 Final 2-norm of the CC vector function: 3.64364178D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1530112433 Total RSTAR energy: -124.5168421706 Total CCSD energy: -124.5191833821 +--------------------------------------------+ ! 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: 59270 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 0.3453682122 9.3979471172 2 0.3664607433 9.9719040826 3 0.3869579034 10.5296601832 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.173815169821864 @@ 1 2 -124.152722638803922 @@ 1 3 -124.132225478633671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1100 % Double Excitation Contribution : 4.8900 % ||T1||/||T2|| : 4.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.809417 | | 1 1 | 2 3 | 112 | | -0.478138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.079214 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.068007 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.045659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5884 % Double Excitation Contribution : 7.4116 % ||T1||/||T2|| : 3.5344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.505711 | | 1 1 | 2 3 | 112 | | 0.795941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.088717 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.104046 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.104046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192446 Printed all double excitations greater than 0.054449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6660 % Double Excitation Contribution : 22.3340 % ||T1||/||T2|| : 1.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 114 | | 0.179289 | | 2 2 | 1 1 | 166 | | -0.551992 | | 2 2 | 2 1 | 167 | | 0.239711 | | 3 3 | 1 1 | 197 | | 0.551992 | | 3 3 | 2 1 | 198 | | -0.239711 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.192122 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.202596 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.192122 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.202596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.176257 Printed all double excitations greater than 0.094518 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.3060975703 8.3293385904 2 0.3425698235 9.3217990856 3 0.3741158398 10.1802098567 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.213085811791231 @@ 1 2 -124.176613558574147 @@ 1 3 -124.145067542231018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.1840 % / 0.8142 % ||T1||/||T2|| : 9.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.851358 | | 1 1 | 2 3 | 112 | | -0.300715 | | 1 1 | 3 3 | 113 | | -0.346482 | | 1 1 | 5 3 | 115 | | -0.203397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023793 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.024964 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.021577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0982 % Double Excitation Contribution (+/-): 0.1053 % / 0.7965 % ||T1||/||T2|| : 10.4828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.353233 | | 1 1 | 2 3 | 112 | | 0.891979 | | 1 1 | 6 3 | 116 | | -0.203206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.028994 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.024309 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022418 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021314 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.022850 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.022850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9595 % Double Excitation Contribution (+/-): 0.8085 % / 1.2320 % ||T1||/||T2|| : 6.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.625142 | | 2 2 | 2 1 | 167 | | -0.270860 | | 3 3 | 1 1 | 197 | | 0.625429 | | 3 3 | 2 1 | 198 | | -0.270985 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.036163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028569 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2311966616 6.2911811877 2 0.4007671291 10.9054283275 3 0.5051016377 13.7445147290 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.287986720429629 @@ 2 2 -124.118416253003758 @@ 2 3 -124.014081744342477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6388 % Double Excitation Contribution : 5.3612 % ||T1||/||T2|| : 4.2015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899489 | | 2 1 | 2 3 | 64 | | -0.330086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.067955 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090348 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052558 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7603 % Double Excitation Contribution : 7.2397 % ||T1||/||T2|| : 3.5795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.343202 | | 2 1 | 2 3 | 64 | | 0.873272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.126896 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125619 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.082576 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.063128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192624 Printed all double excitations greater than 0.053813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6539 % Double Excitation Contribution : 10.3461 % ||T1||/||T2|| : 2.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.499939 | | 1 2 | 2 1 | 95 | | -0.219505 | | 2 1 | 1 2 | 32 | | 0.686852 | | 2 1 | 2 2 | 33 | | -0.281887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.115494 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.086268 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.083597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.189372 Printed all double excitations greater than 0.064331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1268380068 3.4514377363 2 0.3933247418 10.7029106680 3 0.4792418070 13.0408329388 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.392345375231812 @@ 2 2 -124.125858640276931 @@ 2 3 -124.039941575096691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4840 % Double Excitation Contribution (+/-): 0.0732 % / 0.4428 % ||T1||/||T2|| : 13.8853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.870090 | | 2 1 | 2 3 | 64 | | -0.467720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023381 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7771 % Double Excitation Contribution (+/-): 0.1467 % / 1.0762 % ||T1||/||T2|| : 8.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.475266 | | 2 1 | 2 3 | 64 | | 0.849369 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023049 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048810 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.034034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5493 % Double Excitation Contribution (+/-): 0.5356 % / 1.9151 % ||T1||/||T2|| : 6.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.865744 | | 2 1 | 2 2 | 33 | | -0.413677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.008094 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.015729 | | 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | -0.009419 | | 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.023729 | | 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | 0.009634 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.021515 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024418 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | 0.009944 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.010656 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.013606 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.016522 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.011188 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.013152 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.008786 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.010734 | | 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006820 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010774 | | 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.015027 | | 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.009051 | | 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008142 | | 2 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.006435 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | 0.010938 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.013024 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | -0.006635 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.007610 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.006367 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.007953 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.017161 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.011822 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.013194 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.021175 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.020290 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.016863 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.019667 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | -0.010975 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | 0.012799 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.011999 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.015244 | | 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.010434 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.024850 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019683 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014757 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.011576 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.013909 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.027574 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (+) 14272 | -0.006437 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.015104 | | 2 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.008250 | | 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | -0.014489 | | 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.009101 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.012110 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.010119 | | 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010475 | | 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.011094 | | 2 1 1 1 | 4 34 3 2 | 66 89 | (+) 14498 | -0.006703 | | 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | 0.011118 | | 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.019424 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.010392 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.023286 | | 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.009861 | | 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.025458 | | 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.021393 | | 1 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | -0.006556 | | 1 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.006632 | | 1 1 2 1 | 15 44 1 1 | 108 44 | (-) 7160 | -0.006470 | | 1 1 2 1 | 18 44 1 1 | 111 44 | (-) 7163 | -0.006429 | | 1 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.007258 | | 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | 0.006558 | | 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | 0.012876 | | 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | -0.009288 | | 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | 0.007958 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.008311 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.006866 | | 1 1 2 1 | 45 32 1 2 | 138 87 | (-) 14242 | 0.008978 | | 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.009149 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.007240 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.007234 | | 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.007937 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.010440 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.006310 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | 0.009766 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | -0.010227 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.025589 | | 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | -0.011655 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.012125 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.016610 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | 0.010867 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | -0.013021 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | -0.009445 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | 0.010960 | | 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | -0.006819 | | 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | -0.018985 | | 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.013160 | | 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.012356 | | 4 1 3 1 | 16 45 1 1 | 164 45 | (-) 7380 | 0.006617 | | 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016863 | | 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | 0.010475 | | 3 3 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006556 | | 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.010434 | | 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | 0.007937 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009861 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.020507 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | 0.012397 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.008690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.006262 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2311966616 6.2911811877 2 0.4007671291 10.9054283275 3 0.5051016377 13.7445147290 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.287986720429657 @@ 3 2 -124.118416253003602 @@ 3 3 -124.014081744342491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6388 % Double Excitation Contribution : 5.3612 % ||T1||/||T2|| : 4.2015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899489 | | 3 1 | 2 3 | 64 | | -0.330086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.067955 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090348 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052558 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7603 % Double Excitation Contribution : 7.2397 % ||T1||/||T2|| : 3.5795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.343202 | | 3 1 | 2 3 | 64 | | 0.873272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.126896 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125619 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.082576 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.063128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192624 Printed all double excitations greater than 0.053813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6539 % Double Excitation Contribution : 10.3461 % ||T1||/||T2|| : 2.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.499939 | | 1 3 | 2 1 | 111 | | -0.219505 | | 3 1 | 1 2 | 32 | | 0.686852 | | 3 1 | 2 2 | 33 | | -0.281887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.115494 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.086268 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.083597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.189372 Printed all double excitations greater than 0.064331 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1268380068 3.4514377363 2 0.3933247418 10.7029106680 3 0.4792418070 13.0408329388 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.392345375231841 @@ 3 2 -124.125858640276789 @@ 3 3 -124.039941575096719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4840 % Double Excitation Contribution (+/-): 0.0732 % / 0.4428 % ||T1||/||T2|| : 13.8853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.870090 | | 3 1 | 2 3 | 64 | | -0.467720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023381 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7771 % Double Excitation Contribution (+/-): 0.1467 % / 1.0762 % ||T1||/||T2|| : 8.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.475266 | | 3 1 | 2 3 | 64 | | 0.849369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023049 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048810 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.034034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5493 % Double Excitation Contribution (+/-): 0.5356 % / 1.9151 % ||T1||/||T2|| : 6.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.865744 | | 3 1 | 2 2 | 33 | | -0.413677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.008094 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.015729 | | 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | -0.009419 | | 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.023729 | | 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | 0.009634 | | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.025589 | | 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.011655 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.012125 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.016610 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.010867 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.013021 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.009445 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.010960 | | 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006819 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010774 | | 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.013024 | | 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.007610 | | 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.007953 | | 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.015027 | | 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.009051 | | 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008142 | | 3 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.006435 | | 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.017161 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.011822 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.013194 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.021175 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.020290 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.016863 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.019667 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | -0.010975 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | 0.012799 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.011999 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.015244 | | 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.010434 | | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.024850 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019683 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014757 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.011576 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.008311 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.006866 | | 3 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.008978 | | 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | -0.014489 | | 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.009101 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.012110 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.010119 | | 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010475 | | 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.011094 | | 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | 0.011118 | | 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.019424 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.010392 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.023286 | | 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.009861 | | 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.025458 | | 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.021393 | | 4 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | 0.006556 | | 4 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.006632 | | 4 1 2 1 | 15 44 1 1 | 108 44 | (-) 7160 | -0.006470 | | 4 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.007258 | | 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | 0.006558 | | 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.009149 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.007240 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.007234 | | 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.007937 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | 0.009766 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | -0.010227 | | 1 1 3 1 | 2 44 1 1 | 111 44 | (-) 7163 | -0.006429 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024418 | | 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | -0.010656 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.016522 | | 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | -0.013152 | | 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | 0.010734 | | 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | -0.006820 | | 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | 0.012876 | | 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | -0.018985 | | 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.013160 | | 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.012356 | | 1 1 3 1 | 55 45 1 1 | 164 45 | (-) 7380 | 0.006617 | | 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | -0.009288 | | 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | 0.007958 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.027574 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.015104 | | 1 1 3 1 | 29 32 1 2 | 138 87 | (-) 14242 | 0.008250 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.010440 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.006310 | | 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016863 | | 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | 0.010475 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.013909 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.020507 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (+) 45164 | 0.006437 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | 0.012397 | | 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | -0.010938 | | 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | 0.006635 | | 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.006367 | | 3 2 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006556 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (+) 45327 | 0.006703 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.008690 | | 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.010434 | | 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | 0.007937 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009861 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.021515 | | 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | -0.009944 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.013606 | | 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | -0.011188 | | 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.008786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.006262 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.3869566593 10.5296263277 2 0.3987031874 10.8492656175 3 0.4326677174 11.7734874928 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.132226722802557 @@ 4 2 -124.120480194681448 @@ 4 3 -124.086515664683475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7169 % Double Excitation Contribution : 28.2831 % ||T1||/||T2|| : 1.5924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.530437 | | 2 3 | 2 1 | 81 | | -0.230338 | | 3 2 | 1 1 | 49 | | 0.530437 | | 3 2 | 2 1 | 50 | | -0.230338 | | 4 1 | 1 3 | 33 | | 0.172283 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.369195 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.194671 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.194671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.169372 Printed all double excitations greater than 0.106364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3834 % Double Excitation Contribution : 6.6166 % ||T1||/||T2|| : 3.7568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.620610 | | 2 3 | 2 1 | 81 | | 0.265544 | | 3 2 | 1 1 | 49 | | 0.620610 | | 3 2 | 2 1 | 50 | | -0.265544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.011875 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.011875 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.011663 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024925 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.014601 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014720 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.010737 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.011663 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.024925 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.014601 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.014720 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.010737 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.024925 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.014720 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | 0.014601 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.010737 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.011663 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024925 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014720 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.014601 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.010737 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.011663 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.019538 | | 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | 0.011791 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.031884 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013452 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.030917 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016774 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.035600 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.025374 | | 4 1 1 1 | 15 46 1 2 | 15 101 | 37911 | -0.010360 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.027879 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.015175 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.015066 | | 4 1 1 1 | 3 48 2 2 | 19 103 | 38135 | -0.013010 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.010960 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.012538 | | 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.011714 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.019538 | | 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | -0.011791 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.031884 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.013452 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.030917 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016774 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.035600 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.025374 | | 4 1 1 1 | 12 55 1 3 | 12 165 | 44948 | -0.010360 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.016774 | | 3 1 2 1 | 19 15 1 2 | 67 70 | 34553 | 0.010360 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.023461 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.014894 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.032110 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.011007 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.049544 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.022719 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.033355 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029959 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.021387 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.011876 | | 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.011681 | | 3 1 2 1 | 26 47 1 2 | 74 102 | 38080 | -0.010685 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.016255 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.022061 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.012505 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.013837 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.010982 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.023461 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.014894 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.032110 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.011007 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.049544 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.022876 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.028004 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022649 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018024 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.016774 | | 2 1 3 1 | 19 15 1 2 | 98 70 | 34584 | -0.010360 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.049544 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.022876 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.028004 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022649 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018024 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021905 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.012505 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.011538 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.049544 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.022719 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.033355 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029959 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.021387 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.011876 | | 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.011681 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.027879 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.015175 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.015066 | | 4 2 1 2 | 16 2 1 1 | 16 167 | 45172 | 0.013010 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.010960 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.012538 | | 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.011714 | | 3 2 2 2 | 23 1 1 1 | 71 166 | 45117 | 0.010685 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.016255 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021905 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.012505 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.011538 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.022061 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.012505 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.013837 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.010982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193270 Printed all double excitations greater than 0.010289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.1657 % Double Excitation Contribution : 61.8343 % ||T1||/||T2|| : 0.7856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.302190 | | 2 3 | 2 1 | 81 | | -0.123992 | | 3 2 | 1 1 | 49 | | 0.302190 | | 3 2 | 2 1 | 50 | | -0.123992 | | 4 1 | 1 3 | 33 | | -0.390320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.604097 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.311505 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.311505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.123557 Printed all double excitations greater than 0.157270 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.3837912812 10.4434920095 2 0.3871742490 10.5355472452 3 0.4292263713 11.6798437016 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.135392100848435 @@ 4 2 -124.132009133080331 @@ 4 3 -124.089957010794734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5960 % Double Excitation Contribution (+/-): 0.6915 % / 11.7126 % ||T1||/||T2|| : 2.6574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.600626 | | 2 3 | 2 1 | 81 | | 0.258984 | | 3 2 | 1 1 | 49 | | 0.600626 | | 3 2 | 2 1 | 50 | | -0.258984 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.241150 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.131266 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.131266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.187185 Printed all double excitations greater than 0.070439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8308 % Double Excitation Contribution (+/-): 0.5614 % / 1.6078 % ||T1||/||T2|| : 6.7157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.631211 | | 2 3 | 2 1 | 81 | | -0.271765 | | 3 2 | 1 1 | 49 | | 0.631211 | | 3 2 | 2 1 | 50 | | -0.271765 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.007048 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.009260 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011920 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007028 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.007085 | | 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.005901 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012382 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007413 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007240 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012382 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007240 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.007413 | | 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.005901 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.007048 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.009260 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011920 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.007085 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007028 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.006091 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.010034 | | 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.006049 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.015041 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.016577 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.009938 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006854 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.020201 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.015960 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.008205 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.016950 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.018283 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.012764 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.013071 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.011313 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.014432 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.010238 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.007958 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.007746 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.007869 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.006567 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006134 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006455 | | 4 1 1 1 | 1 52 3 2 | 33 107 | (-) 38589 | 0.005948 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.006091 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.010034 | | 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.006049 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.015041 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.016577 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.009938 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006854 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.020201 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.015960 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.008205 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.016950 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.018283 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.012764 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.013071 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.008406 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.012146 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.007744 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.012905 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.016600 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024178 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.010755 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016725 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.015466 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010856 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006139 | | 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | 0.006063 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006145 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008504 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010453 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006851 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.008406 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.012146 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.007744 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.012905 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.016600 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.019441 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.009371 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013352 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011274 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008750 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.019441 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.009371 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.009225 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013352 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008552 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.011274 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007096 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008750 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009026 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024178 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.010755 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016725 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.015466 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010856 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006139 | | 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | 0.006063 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.011313 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.014432 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.010238 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.007958 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.007746 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.007869 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.006567 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.006134 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006455 | | 4 2 1 2 | 14 6 2 1 | 30 171 | (-) 45626 | 0.005948 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006145 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008504 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009026 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.009225 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010453 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006851 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008552 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.005891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.4582 % Double Excitation Contribution (+/-): 0.8154 % / 37.7263 % ||T1||/||T2|| : 1.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.504251 | | 2 3 | 2 1 | 81 | | 0.209581 | | 3 2 | 1 1 | 49 | | 0.504251 | | 3 2 | 2 1 | 50 | | -0.209581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.460960 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.248348 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.248348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.156791 Printed all double excitations greater than 0.124164 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5191833820611436 Iter. 1: Coupled cluster CC3 energy : -124.5338777512946251 Iter. 2: Coupled cluster CC3 energy : -124.5332651395975176 Iter. 3: Coupled cluster CC3 energy : -124.5338883372027396 Iter. 4: Coupled cluster CC3 energy : -124.5341296006452581 Iter. 5: Coupled cluster CC3 energy : -124.5341024726512984 Iter. 6: Coupled cluster CC3 energy : -124.5340959634535096 Iter. 7: Coupled cluster CC3 energy : -124.5340984504557582 Iter. 8: Coupled cluster CC3 energy : -124.5340975483855601 Iter. 9: Coupled cluster CC3 energy : -124.5340975030142232 Iter. 10: Coupled cluster CC3 energy : -124.5340974911711527 Iter. 11: Coupled cluster CC3 energy : -124.5340974539421666 Iter. 12: Coupled cluster CC3 energy : -124.5340974433305803 Iter. 13: Coupled cluster CC3 energy : -124.5340974394539018 CC3 energy converged to within 0.10D-07 is -124.534097439454 Final 2-norm of the CC vector function: 4.59937544D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1530112433 Total RSTAR energy: -124.5191833821 Total CC3 energy: -124.5340974395 +--------------------------------------------+ ! 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: 59270 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= 0.386958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3367212768 9.1626520340 2 0.3615745993 9.8389453408 3 0.3718181213 10.1176857551 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.197376162678921 @@ 1 2 -124.172522840200656 @@ 1 3 -124.162279318145579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5702 % Double Excitation Contribution : 6.4298 % ||T1||/||T2|| : 3.8148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.816975 | | 1 1 | 2 3 | 112 | | -0.450848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.087227 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070469 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051541 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.053015 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.053015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.193463 Printed all double excitations greater than 0.050714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4738 % Double Excitation Contribution : 9.5262 % ||T1||/||T2|| : 3.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.447803 | | 1 1 | 2 3 | 112 | | 0.816716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093487 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125132 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.125132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.190235 Printed all double excitations greater than 0.061729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2307 % Double Excitation Contribution : 41.7693 % ||T1||/||T2|| : 1.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 114 | | 0.227207 | | 2 2 | 1 1 | 166 | | -0.461746 | | 2 2 | 2 1 | 167 | | 0.207039 | | 3 3 | 1 1 | 197 | | 0.461746 | | 3 3 | 2 1 | 198 | | -0.207039 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.282861 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.291795 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.282861 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.291795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.152618 Printed all double excitations greater than 0.129258 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= 0.371818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336816 9.165226 2 0.361626 9.840344 3 0.371944 10.121114 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= 0.371944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336815 9.165210 2 0.361626 9.840335 3 0.371944 10.121098 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.162153926802972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5817 % Double Excitation Contribution : 6.4183 % ||T1||/||T2|| : 3.8184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.816869 | | 1 1 | 2 3 | 112 | | -0.451118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.087152 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070443 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051503 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.052920 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.052920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.193475 Printed all double excitations greater than 0.050669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4828 % Double Excitation Contribution : 9.5172 % ||T1||/||T2|| : 3.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.448237 | | 1 1 | 2 3 | 112 | | 0.816526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093442 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125082 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.125082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.190245 Printed all double excitations greater than 0.061700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.3777 % Double Excitation Contribution : 41.6223 % ||T1||/||T2|| : 1.1843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 114 | | 0.227005 | | 2 2 | 1 1 | 166 | | -0.462455 | | 2 2 | 2 1 | 167 | | 0.207327 | | 3 3 | 1 1 | 197 | | 0.462455 | | 3 3 | 2 1 | 198 | | -0.207327 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.282255 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.291236 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.282255 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.291236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.152811 Printed all double excitations greater than 0.129031 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= 0.361626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336880 9.166976 2 0.361660 9.841256 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.172437935295235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5909 % Double Excitation Contribution : 6.4091 % ||T1||/||T2|| : 3.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.816803 | | 1 1 | 2 3 | 112 | | -0.451308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.087112 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070434 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051481 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.052829 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.052829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4874 % Double Excitation Contribution : 9.5126 % ||T1||/||T2|| : 3.0842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.448553 | | 1 1 | 2 3 | 112 | | 0.816378 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093422 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125056 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.125056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.190250 Printed all double excitations greater than 0.061685 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337030 9.171039 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337029 9.171021 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.197068617157868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6107 % Double Excitation Contribution : 6.3893 % ||T1||/||T2|| : 3.8277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.816862 | | 1 1 | 2 3 | 112 | | -0.451374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.087055 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070435 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051444 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.052635 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.052635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.193505 Printed all double excitations greater than 0.050554 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.374116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994480801 8.1483967589 2 0.3391538679 9.2288462061 3 0.3695309188 10.0554478093 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.234649359341049 @@ 1 2 -124.194943571540549 @@ 1 3 -124.164566520639383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6620 % Double Excitation Contribution (+/-): 0.2640 % / 1.0740 % ||T1||/||T2|| : 8.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.851304 | | 1 1 | 2 3 | 112 | | -0.311165 | | 1 1 | 3 3 | 113 | | -0.334901 | | 1 1 | 5 3 | 115 | | -0.203817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025410 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8681 % Double Excitation Contribution (+/-): 0.1575 % / 0.9744 % ||T1||/||T2|| : 9.3460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.364478 | | 1 1 | 2 3 | 112 | | 0.886802 | | 1 1 | 6 3 | 116 | | -0.200830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.031022 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.024645 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022852 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021633 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.024803 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.024803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6208 % Double Excitation Contribution (+/-): 1.5425 % / 1.8367 % ||T1||/||T2|| : 5.3472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.617835 | | 2 2 | 2 1 | 167 | | -0.273523 | | 3 3 | 1 1 | 197 | | 0.618067 | | 3 3 | 2 1 | 198 | | -0.273626 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.060935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036765 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= 0.369531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299463 8.148793 2 0.339162 9.229060 3 0.369542 10.055753 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.164555305187719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6620 % Double Excitation Contribution (+/-): 0.2641 % / 1.0740 % ||T1||/||T2|| : 8.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.851312 | | 1 1 | 2 3 | 112 | | -0.311144 | | 1 1 | 3 3 | 113 | | -0.334899 | | 1 1 | 5 3 | 115 | | -0.203816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025409 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198657 Printed all double excitations greater than 0.023135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8682 % Double Excitation Contribution (+/-): 0.1575 % / 0.9743 % ||T1||/||T2|| : 9.3462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.364454 | | 1 1 | 2 3 | 112 | | 0.886814 | | 1 1 | 6 3 | 116 | | -0.200830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.031023 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.024645 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022853 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021634 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.024802 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.024802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6237 % Double Excitation Contribution (+/-): 1.5407 % / 1.8356 % ||T1||/||T2|| : 5.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.617853 | | 2 2 | 2 1 | 167 | | -0.273530 | | 3 3 | 1 1 | 197 | | 0.618081 | | 3 3 | 2 1 | 198 | | -0.273631 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036749 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= 0.339162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299621 8.153111 2 0.339251 9.231488 Converged root to diff. -0.000089 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.194846482963698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6679 % Double Excitation Contribution (+/-): 0.2626 % / 1.0695 % ||T1||/||T2|| : 8.6064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.851365 | | 1 1 | 2 3 | 112 | | -0.310972 | | 1 1 | 3 3 | 113 | | -0.335015 | | 1 1 | 5 3 | 115 | | -0.203777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025370 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8716 % Double Excitation Contribution (+/-): 0.1566 % / 0.9718 % ||T1||/||T2|| : 9.3606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.364248 | | 1 1 | 2 3 | 112 | | 0.886895 | | 1 1 | 6 3 | 116 | | -0.200857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.030998 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.024650 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022845 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021632 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.024779 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.024779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021245 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299810 8.158255 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299810 8.158240 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.234287633790700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6746 % Double Excitation Contribution (+/-): 0.2609 % / 1.0644 % ||T1||/||T2|| : 8.6284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.851341 | | 1 1 | 2 3 | 112 | | -0.310867 | | 1 1 | 3 3 | 113 | | -0.335242 | | 1 1 | 5 3 | 115 | | -0.203758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025342 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.026568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023025 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.505102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286782080 6.2226505796 2 0.3949808430 10.7479754740 3 0.4899585828 13.3324512423 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.305419231408138 @@ 2 2 -124.139116596471496 @@ 2 3 -124.044138856700897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7525 % Double Excitation Contribution : 6.2475 % ||T1||/||T2|| : 3.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899515 | | 2 1 | 2 3 | 64 | | -0.318442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074755 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096369 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054579 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193652 Printed all double excitations greater than 0.049990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8483 % Double Excitation Contribution : 9.1517 % ||T1||/||T2|| : 3.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.326833 | | 2 1 | 2 3 | 64 | | 0.867936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142186 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139254 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086874 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.066049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4355 % Double Excitation Contribution : 23.5645 % ||T1||/||T2|| : 1.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.227745 | | 2 1 | 1 2 | 32 | | 0.743811 | | 2 1 | 2 2 | 33 | | -0.314249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.118658 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.122509 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.218880 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.110845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8906 Printed all single excitations greater than 0.174855 Printed all double excitations greater than 0.097087 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= 0.489959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228725 6.223915 2 0.395046 10.749762 3 0.490120 13.336850 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= 0.490120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228724 6.223904 2 0.395046 10.749746 3 0.490119 13.336811 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.043978628039369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7581 % Double Excitation Contribution : 6.2419 % ||T1||/||T2|| : 3.8757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899507 | | 2 1 | 2 3 | 64 | | -0.318527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074700 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096347 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054571 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193657 Printed all double excitations greater than 0.049968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8632 % Double Excitation Contribution : 9.1368 % ||T1||/||T2|| : 3.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.327009 | | 2 1 | 2 3 | 64 | | 0.867963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142069 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139206 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086856 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.066035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190644 Printed all double excitations greater than 0.060454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5965 % Double Excitation Contribution : 23.4035 % ||T1||/||T2|| : 1.8091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.229221 | | 2 1 | 1 2 | 32 | | 0.744286 | | 2 1 | 2 2 | 33 | | -0.314400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.119056 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.121531 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.217357 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.109889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8909 Printed all single excitations greater than 0.175039 Printed all double excitations greater than 0.096754 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= 0.395046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229001 6.231423 2 0.395435 10.760346 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= 0.395435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229000 6.231397 2 0.395434 10.760311 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.138663267765992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7958 % Double Excitation Contribution : 6.2042 % ||T1||/||T2|| : 3.8882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899475 | | 2 1 | 2 3 | 64 | | -0.319092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074438 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096156 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054479 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193696 Printed all double excitations greater than 0.049816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9596 % Double Excitation Contribution : 9.0404 % ||T1||/||T2|| : 3.1720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.328046 | | 2 1 | 2 3 | 64 | | 0.868162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.141470 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.138583 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086708 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.065940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.190746 Printed all double excitations greater than 0.060134 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229432 6.243162 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229431 6.243138 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.304666350819161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8535 % Double Excitation Contribution : 6.1465 % ||T1||/||T2|| : 3.9076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899456 | | 2 1 | 2 3 | 64 | | -0.319891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074036 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.095871 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054344 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193756 Printed all double excitations greater than 0.049584 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.479242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1273015700 3.4640519312 2 0.3878655923 10.5543596533 3 0.4660266885 12.6812312741 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.406795869476213 @@ 2 2 -124.146231847175301 @@ 2 3 -124.068070750908419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3490 % Double Excitation Contribution (+/-): 0.0969 % / 0.5541 % ||T1||/||T2|| : 12.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.873065 | | 2 1 | 2 3 | 64 | | -0.461617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026118 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4001 % Double Excitation Contribution (+/-): 0.2226 % / 1.3773 % ||T1||/||T2|| : 7.8425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.465081 | | 2 1 | 2 3 | 64 | | 0.854191 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.034286 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.052551 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.035584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1835 % Double Excitation Contribution (+/-): 2.1905 % / 6.6260 % ||T1||/||T2|| : 3.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.842157 | | 2 1 | 2 2 | 33 | | -0.405474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.092461 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.110383 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.115978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190980 Printed all double excitations greater than 0.059385 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= 0.466027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127318 3.464509 2 0.387916 10.555742 3 0.466196 12.685832 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= 0.466196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127318 3.464505 2 0.387916 10.555731 3 0.466196 12.685844 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.067901244513251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3493 % Double Excitation Contribution (+/-): 0.0968 % / 0.5538 % ||T1||/||T2|| : 12.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.873046 | | 2 1 | 2 3 | 64 | | -0.461654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026119 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.2220 % / 1.3758 % ||T1||/||T2|| : 7.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.465179 | | 2 1 | 2 3 | 64 | | 0.854144 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.034239 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.052550 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.035585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3670 % Double Excitation Contribution (+/-): 2.1387 % / 6.4943 % ||T1||/||T2|| : 3.2532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.842971 | | 2 1 | 2 2 | 33 | | -0.405879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.090715 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.108720 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.113879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058764 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= 0.387916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127437 3.467743 2 0.388239 10.564508 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= 0.388239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127437 3.467736 2 0.388238 10.564489 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.145859586516409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3537 % Double Excitation Contribution (+/-): 0.0960 % / 0.5503 % ||T1||/||T2|| : 12.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.872929 | | 2 1 | 2 3 | 64 | | -0.461897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026049 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4190 % Double Excitation Contribution (+/-): 0.2187 % / 1.3623 % ||T1||/||T2|| : 7.8898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.465735 | | 2 1 | 2 3 | 64 | | 0.853894 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033719 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.052439 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.035553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025148 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127777 3.476984 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127777 3.476978 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 -124.406320840305398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3663 % Double Excitation Contribution (+/-): 0.0938 % / 0.5398 % ||T1||/||T2|| : 12.5224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.872606 | | 2 1 | 2 3 | 64 | | -0.462565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025836 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015921 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.505102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286782080 6.2226505796 2 0.3949808430 10.7479754740 3 0.4899585828 13.3324512423 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.305419231408138 @@ 3 2 -124.139116596471723 @@ 3 3 -124.044138856700911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7525 % Double Excitation Contribution : 6.2475 % ||T1||/||T2|| : 3.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899515 | | 3 1 | 2 3 | 64 | | -0.318442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074755 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096369 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054579 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193652 Printed all double excitations greater than 0.049990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8483 % Double Excitation Contribution : 9.1517 % ||T1||/||T2|| : 3.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.326833 | | 3 1 | 2 3 | 64 | | 0.867936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142186 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139254 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086874 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.066049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4355 % Double Excitation Contribution : 23.5645 % ||T1||/||T2|| : 1.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.227745 | | 3 1 | 1 2 | 32 | | 0.743811 | | 3 1 | 2 2 | 33 | | -0.314249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.118658 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.218880 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.122509 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.110845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8906 Printed all single excitations greater than 0.174855 Printed all double excitations greater than 0.097087 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= 0.489959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228725 6.223915 2 0.395046 10.749762 3 0.490120 13.336850 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= 0.490120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228724 6.223904 2 0.395046 10.749746 3 0.490119 13.336811 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.043978628039369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7581 % Double Excitation Contribution : 6.2419 % ||T1||/||T2|| : 3.8757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899507 | | 3 1 | 2 3 | 64 | | -0.318527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074700 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096347 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054571 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193657 Printed all double excitations greater than 0.049968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8632 % Double Excitation Contribution : 9.1368 % ||T1||/||T2|| : 3.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.327009 | | 3 1 | 2 3 | 64 | | 0.867963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142069 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139206 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086856 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.066035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190644 Printed all double excitations greater than 0.060454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5965 % Double Excitation Contribution : 23.4035 % ||T1||/||T2|| : 1.8091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.229221 | | 3 1 | 1 2 | 32 | | 0.744286 | | 3 1 | 2 2 | 33 | | -0.314400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.119056 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.217357 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.121531 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.109889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8909 Printed all single excitations greater than 0.175039 Printed all double excitations greater than 0.096754 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= 0.395046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229001 6.231423 2 0.395435 10.760346 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= 0.395435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229000 6.231397 2 0.395434 10.760311 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.138663267766233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7958 % Double Excitation Contribution : 6.2042 % ||T1||/||T2|| : 3.8882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899475 | | 3 1 | 2 3 | 64 | | -0.319092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074438 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.096156 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054479 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193696 Printed all double excitations greater than 0.049816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9596 % Double Excitation Contribution : 9.0404 % ||T1||/||T2|| : 3.1720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.328046 | | 3 1 | 2 3 | 64 | | 0.868162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.141470 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.138583 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086708 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.065940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.190746 Printed all double excitations greater than 0.060134 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229432 6.243162 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229431 6.243138 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.304666350819147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8535 % Double Excitation Contribution : 6.1465 % ||T1||/||T2|| : 3.9076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899456 | | 3 1 | 2 3 | 64 | | -0.319891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074036 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.095871 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054344 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193756 Printed all double excitations greater than 0.049584 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.479242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1273015700 3.4640519312 2 0.3878655923 10.5543596533 3 0.4660266885 12.6812312741 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.406795869476213 @@ 3 2 -124.146231847175542 @@ 3 3 -124.068070750908404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3490 % Double Excitation Contribution (+/-): 0.0969 % / 0.5541 % ||T1||/||T2|| : 12.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.873065 | | 3 1 | 2 3 | 64 | | -0.461617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026118 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4001 % Double Excitation Contribution (+/-): 0.2226 % / 1.3773 % ||T1||/||T2|| : 7.8425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.465081 | | 3 1 | 2 3 | 64 | | 0.854191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.034286 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.052551 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.035584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1835 % Double Excitation Contribution (+/-): 2.1905 % / 6.6260 % ||T1||/||T2|| : 3.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.842157 | | 3 1 | 2 2 | 33 | | -0.405474 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.110383 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.092461 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.115978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190980 Printed all double excitations greater than 0.059385 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= 0.466027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127318 3.464509 2 0.387916 10.555742 3 0.466196 12.685832 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= 0.466196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127318 3.464505 2 0.387916 10.555731 3 0.466196 12.685844 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.067901244513251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3493 % Double Excitation Contribution (+/-): 0.0968 % / 0.5538 % ||T1||/||T2|| : 12.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.873046 | | 3 1 | 2 3 | 64 | | -0.461654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026119 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.2220 % / 1.3758 % ||T1||/||T2|| : 7.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.465179 | | 3 1 | 2 3 | 64 | | 0.854144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.034239 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.052550 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.035585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3670 % Double Excitation Contribution (+/-): 2.1387 % / 6.4943 % ||T1||/||T2|| : 3.2532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.842971 | | 3 1 | 2 2 | 33 | | -0.405879 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.108720 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.090715 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.113879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058764 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= 0.387916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127437 3.467743 2 0.388239 10.564508 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= 0.388239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127437 3.467736 2 0.388238 10.564489 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.145859586516650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3537 % Double Excitation Contribution (+/-): 0.0960 % / 0.5503 % ||T1||/||T2|| : 12.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.872929 | | 3 1 | 2 3 | 64 | | -0.461897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026049 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4190 % Double Excitation Contribution (+/-): 0.2187 % / 1.3623 % ||T1||/||T2|| : 7.8898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.465735 | | 3 1 | 2 3 | 64 | | 0.853894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033719 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.052439 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.035553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025148 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127777 3.476984 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127777 3.476978 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 -124.406320840305398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3663 % Double Excitation Contribution (+/-): 0.0938 % / 0.5398 % ||T1||/||T2|| : 12.5224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.872606 | | 3 1 | 2 3 | 64 | | -0.462565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025836 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015921 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.432668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3714245429 10.1069759430 2 0.3899996946 10.6124315329 3 0.4083080078 11.1106260762 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.162672896511751 @@ 4 2 -124.144097744804697 @@ 4 3 -124.125789431655960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.0418 % Double Excitation Contribution : 50.9582 % ||T1||/||T2|| : 0.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.423361 | | 2 3 | 2 1 | 81 | | -0.189928 | | 3 2 | 1 1 | 49 | | 0.423361 | | 3 2 | 2 1 | 50 | | -0.189928 | | 4 1 | 1 3 | 33 | | 0.210027 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.524594 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.270390 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.270390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.140060 Printed all double excitations greater than 0.142770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8988 % Double Excitation Contribution : 11.1012 % ||T1||/||T2|| : 2.8298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.602370 | | 2 3 | 2 1 | 81 | | 0.266618 | | 3 2 | 1 1 | 49 | | 0.602370 | | 3 2 | 2 1 | 50 | | -0.266618 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075935 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.075935 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.075935 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.075935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.188572 Printed all double excitations greater than 0.066637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6533 % Double Excitation Contribution : 49.3467 % ||T1||/||T2|| : 1.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.422130 | | 2 3 | 2 1 | 81 | | -0.185161 | | 3 2 | 1 1 | 49 | | 0.422130 | | 3 2 | 2 1 | 50 | | -0.185161 | | 4 1 | 1 3 | 33 | | -0.256713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.517004 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.260806 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.260806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.142342 Printed all double excitations greater than 0.140494 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= 0.408308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371636 10.112717 2 0.390110 10.615436 3 0.408517 11.116311 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= 0.408517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371634 10.112674 2 0.390109 10.615419 3 0.408515 11.116267 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.125582142024726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2959 % Double Excitation Contribution : 50.7041 % ||T1||/||T2|| : 0.9860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.424665 | | 2 3 | 2 1 | 81 | | -0.190480 | | 3 2 | 1 1 | 49 | | 0.424665 | | 3 2 | 2 1 | 50 | | -0.190480 | | 4 1 | 1 3 | 33 | | 0.209718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.523049 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.269694 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.269694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.140422 Printed all double excitations greater than 0.142414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9648 % Double Excitation Contribution : 11.0352 % ||T1||/||T2|| : 2.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.602619 | | 2 3 | 2 1 | 81 | | 0.266657 | | 3 2 | 1 1 | 49 | | 0.602619 | | 3 2 | 2 1 | 50 | | -0.266657 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075545 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.075545 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.075545 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.075545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.188642 Printed all double excitations greater than 0.066439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5306 % Double Excitation Contribution : 49.4694 % ||T1||/||T2|| : 1.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.421287 | | 2 3 | 2 1 | 81 | | -0.184717 | | 3 2 | 1 1 | 49 | | 0.421287 | | 3 2 | 2 1 | 50 | | -0.184717 | | 4 1 | 1 3 | 33 | | -0.257732 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.518078 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.261461 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.261461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.142170 Printed all double excitations greater than 0.140669 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= 0.390109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371791 10.116938 2 0.390187 10.617533 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.143910281032404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4865 % Double Excitation Contribution : 50.5135 % ||T1||/||T2|| : 0.9898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.425630 | | 2 3 | 2 1 | 81 | | -0.190859 | | 3 2 | 1 1 | 49 | | 0.425630 | | 3 2 | 2 1 | 50 | | -0.190859 | | 4 1 | 1 3 | 33 | | 0.209601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.521884 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.269174 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.269174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.140693 Printed all double excitations greater than 0.142146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0115 % Double Excitation Contribution : 10.9885 % ||T1||/||T2|| : 2.8461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.602797 | | 2 3 | 2 1 | 81 | | 0.266681 | | 3 2 | 1 1 | 49 | | 0.602797 | | 3 2 | 2 1 | 50 | | -0.266681 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075259 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.075259 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.075259 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.075259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.188692 Printed all double excitations greater than 0.066298 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371943 10.121097 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371942 10.121067 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.162155076575615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6746 % Double Excitation Contribution : 50.3254 % ||T1||/||T2|| : 0.9935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.426592 | | 2 3 | 2 1 | 81 | | -0.191247 | | 3 2 | 1 1 | 49 | | 0.426592 | | 3 2 | 2 1 | 50 | | -0.191247 | | 4 1 | 1 3 | 33 | | 0.209408 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.520737 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.268655 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.268655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.140960 Printed all double excitations greater than 0.141881 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.429226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3619544026 9.8492803144 2 0.3804843033 10.3535045643 3 0.4013540081 10.9213981179 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.172143036898817 @@ 4 2 -124.153613136104795 @@ 4 3 -124.132743431378913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8274 % Double Excitation Contribution (+/-): 1.6605 % / 38.5121 % ||T1||/||T2|| : 1.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.494181 | | 2 3 | 2 1 | 81 | | 0.219657 | | 3 2 | 1 1 | 49 | | 0.494181 | | 3 2 | 2 1 | 50 | | -0.219657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.461008 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.247641 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.247641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.154696 Printed all double excitations greater than 0.126764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3094 % Double Excitation Contribution (+/-): 0.9222 % / 2.7684 % ||T1||/||T2|| : 5.1084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.623420 | | 2 3 | 2 1 | 81 | | -0.275973 | | 3 2 | 1 1 | 49 | | 0.623420 | | 3 2 | 2 1 | 50 | | -0.275973 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009915 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.011688 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.015088 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.008220 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.008904 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015955 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008718 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009229 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015955 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009229 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008718 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009915 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.011688 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.015088 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.008904 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.008220 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.011069 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.021334 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.025427 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.013974 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010246 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.026365 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.021705 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010864 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.021643 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.023667 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015504 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.015824 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.015962 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021288 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.013584 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.011208 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010244 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010690 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007759 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.007740 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008968 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.011069 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.021334 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.025427 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.013974 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.010246 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.026365 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.021705 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010864 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.021643 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.023667 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015504 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.015824 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.011858 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.015843 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.007689 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.009846 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015775 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.019690 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038022 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017425 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.021097 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017867 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.012162 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007852 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010416 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017326 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009170 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009087 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.011858 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.015843 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.007689 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.009846 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015775 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.019690 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032747 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.016007 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.017465 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.013274 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009997 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.032747 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.016007 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013160 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.017465 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010353 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.013274 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008607 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009997 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015769 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009545 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038022 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017425 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.021097 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017867 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.012162 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.015962 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021288 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.013584 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.011208 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010244 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010690 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.007759 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.007740 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008968 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007852 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010416 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015769 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009545 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013160 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017326 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009170 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009087 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010353 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.007684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1067 % Double Excitation Contribution (+/-): 1.0866 % / 12.8068 % ||T1||/||T2|| : 2.4895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.593015 | | 2 3 | 2 1 | 81 | | 0.260185 | | 3 2 | 1 1 | 49 | | 0.593015 | | 3 2 | 2 1 | 50 | | -0.260185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.237200 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.126064 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.126064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.185587 Printed all double excitations greater than 0.074548 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= 0.401354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362295 9.858544 2 0.380575 10.355973 3 0.401588 10.927776 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= 0.401588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362293 9.858487 2 0.380576 10.356013 3 0.401588 10.927769 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.132509323365653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.2799 % Double Excitation Contribution (+/-): 1.6419 % / 38.0782 % ||T1||/||T2|| : 1.2319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.496054 | | 2 3 | 2 1 | 81 | | 0.220460 | | 3 2 | 1 1 | 49 | | 0.496054 | | 3 2 | 2 1 | 50 | | -0.220460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.458271 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.246241 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.246241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.155280 Printed all double excitations greater than 0.126048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3346 % Double Excitation Contribution (+/-): 0.9169 % / 2.7486 % ||T1||/||T2|| : 5.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.623526 | | 2 3 | 2 1 | 81 | | -0.275956 | | 3 2 | 1 1 | 49 | | 0.623526 | | 3 2 | 2 1 | 50 | | -0.275956 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009876 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.011660 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.015051 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.008206 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.008884 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015910 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008704 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009205 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015910 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009205 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008704 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009876 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.011660 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.015051 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.008884 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.008206 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.011061 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.021228 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.025303 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.013913 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010199 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.026279 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.021627 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010831 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.021585 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.023606 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015476 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.015797 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.015891 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021196 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.013540 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.011165 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010215 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010660 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007743 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.007724 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008937 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.011061 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.021228 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.025303 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.013913 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.010199 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.026279 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.021627 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010831 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.021585 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.023606 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015476 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.015797 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.011807 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.015794 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.007665 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.009821 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015745 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.019660 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037777 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017312 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.021033 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017842 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.012145 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007835 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010399 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017211 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009116 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009057 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.011807 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.015794 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.007665 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.009821 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015745 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.019660 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032498 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.015891 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.017407 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.013255 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009982 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.032498 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.015891 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013106 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.017407 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010336 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.013255 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008594 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009982 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015651 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009489 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.037777 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017312 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.021033 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017842 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.012145 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.015891 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021196 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.013540 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.011165 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010215 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010660 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.007743 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.007724 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008937 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007835 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010399 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015651 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009489 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013106 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017211 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009116 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009057 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010336 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.007658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9925 % Double Excitation Contribution (+/-): 1.0816 % / 12.9258 % ||T1||/||T2|| : 2.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.592652 | | 2 3 | 2 1 | 81 | | 0.259934 | | 3 2 | 1 1 | 49 | | 0.592652 | | 3 2 | 2 1 | 50 | | -0.259934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.239011 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.127053 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.127053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.185464 Printed all double excitations greater than 0.074853 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= 0.380576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362543 9.865300 2 0.380638 10.357690 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.153459308839913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6125 % Double Excitation Contribution (+/-): 1.6278 % / 37.7597 % ||T1||/||T2|| : 1.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.497442 | | 2 3 | 2 1 | 81 | | 0.221015 | | 3 2 | 1 1 | 49 | | 0.497442 | | 3 2 | 2 1 | 50 | | -0.221015 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.456247 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.245212 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.245212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.155708 Printed all double excitations greater than 0.125519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3521 % Double Excitation Contribution (+/-): 0.9131 % / 2.7348 % ||T1||/||T2|| : 5.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.623602 | | 2 3 | 2 1 | 81 | | -0.275945 | | 3 2 | 1 1 | 49 | | 0.623602 | | 3 2 | 2 1 | 50 | | -0.275945 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009851 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.011641 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.015024 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.008198 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.008870 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015881 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008695 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009190 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015881 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009190 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008695 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009851 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.011641 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.015024 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.008870 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.008198 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.011053 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.021165 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.025220 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.013875 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.010167 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.026220 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.021573 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010808 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.021546 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.023563 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015456 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.015777 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.015848 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021134 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.013511 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.011137 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010196 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010639 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007733 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.007712 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.008917 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.011053 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.021165 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.025220 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.013875 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.010167 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.026220 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.021573 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010808 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.021546 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.023563 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015456 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.015777 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.011765 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.015752 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.007644 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.009799 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015718 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.019633 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037602 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017234 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.020991 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017822 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.012138 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007821 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010384 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017131 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009076 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009037 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.011765 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.015752 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.007644 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.009799 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015718 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.019633 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032325 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.015812 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.017366 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.013238 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009975 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.032325 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.015812 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013060 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.017366 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010318 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.013238 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008582 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009975 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015572 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009448 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.037602 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017234 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.020991 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017822 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.012138 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.015848 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021134 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.013511 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.011137 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010196 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010639 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.007733 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.007712 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.008917 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007821 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010384 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015572 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009448 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013060 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017131 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009076 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009037 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010318 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.007640 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362755 9.871064 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362755 9.871057 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.171342750985389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8937 % Double Excitation Contribution (+/-): 1.6164 % / 37.4899 % ||T1||/||T2|| : 1.2479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.498609 | | 2 3 | 2 1 | 81 | | 0.221492 | | 3 2 | 1 1 | 49 | | 0.498609 | | 3 2 | 2 1 | 50 | | -0.221492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.454529 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.244334 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.244334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.156069 Printed all double excitations greater than 0.125070 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1530112433 Total MP2 energy: -124.5103561770 Total CC2 energy: -124.5168421706 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3402294 | 9.25811 | 74671.726 | 96.80 | | ^1A1 | 2 | 0.3663862 | 9.96988 | 80412.486 | 97.01 | | ^1A1 | 3 | 0.3837446 | 10.44222 | 84222.209 | 93.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2996615 | 8.15421 | 65768.104 | 99.37 | | ^3A1 | 2 | 0.3358673 | 9.13941 | 73714.341 | 99.47 | | ^3A1 | 3 | 0.3648193 | 9.92724 | 80068.586 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2299954 | 6.25849 | 50478.161 | 96.94 | | ^1B1 | 2 | 0.3990825 | 10.85959 | 87588.486 | 96.68 | | ^1B1 | 3 | 0.4946583 | 13.46034 | 108564.955 | 93.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1205563 | 3.28050 | 26459.056 | 99.68 | | ^3B1 | 2 | 0.3884906 | 10.57137 | 85263.822 | 99.29 | | ^3B1 | 3 | 0.4691718 | 12.76681 | 102971.304 | 97.66 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2299954 | 6.25849 | 50478.161 | 96.94 | | ^1B2 | 2 | 0.3990825 | 10.85959 | 87588.486 | 96.68 | | ^1B2 | 3 | 0.4946583 | 13.46034 | 108564.955 | 93.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1205563 | 3.28050 | 26459.056 | 99.68 | | ^3B2 | 2 | 0.3884906 | 10.57137 | 85263.822 | 99.29 | | ^3B2 | 3 | 0.4691718 | 12.76681 | 102971.304 | 97.66 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3837431 | 10.44218 | 84221.865 | 92.29 | | ^1A2 | 2 | 0.3842165 | 10.45506 | 84325.776 | 92.88 | | ^1A2 | 3 | 0.5243781 | 14.26905 | 115087.680 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3751966 | 10.20962 | 82346.143 | 97.66 | | ^3A2 | 2 | 0.3837016 | 10.44105 | 84212.774 | 97.42 | | ^3A2 | 3 | 0.5176590 | 14.08622 | 113613.013 | 99.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1766127500 2 ^1A1 -124.1504559241 3 ^1A1 -124.1330975462 1 ^3A1 -124.2171806379 2 ^3A1 -124.1809749159 3 ^3A1 -124.1520228480 1 ^1B1 -124.2868467453 2 ^1B1 -124.1177596609 3 ^1B1 -124.0221838344 1 ^3B1 -124.3962858408 2 ^3B1 -124.1283516101 3 ^3B1 -124.0476703834 1 ^1B2 -124.2868467453 2 ^1B2 -124.1177596609 3 ^1B2 -124.0221838344 1 ^3B2 -124.3962858408 2 ^3B2 -124.1283516101 3 ^3B2 -124.0476703834 1 ^1A2 -124.1330991131 2 ^1A2 -124.1326256607 3 ^1A2 -123.9924641119 1 ^3A2 -124.1416455346 2 ^3A2 -124.1331405344 3 ^3A2 -123.9991831875 Total SCF energy: -124.1530112433 Total RSTAR energy: -124.5168421706 Total CCSD energy: -124.5191833821 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3453682 | 9.39795 | 75799.560 | 95.11 | | ^1A1 | 2 | 0.3664607 | 9.97190 | 80428.836 | 92.59 | | ^1A1 | 3 | 0.3869579 | 10.52966 | 84927.442 | 77.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3060976 | 8.32934 | 67180.651 | 99.00 | | ^3A1 | 2 | 0.3425698 | 9.32180 | 75185.385 | 99.10 | | ^3A1 | 3 | 0.3741158 | 10.18021 | 82108.935 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2311967 | 6.29118 | 50741.802 | 94.64 | | ^1B1 | 2 | 0.4007671 | 10.90543 | 87958.217 | 92.76 | | ^1B1 | 3 | 0.5051016 | 13.74451 | 110856.995 | 89.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1268380 | 3.45144 | 27837.725 | 99.48 | | ^3B1 | 2 | 0.3933247 | 10.70291 | 86324.802 | 98.78 | | ^3B1 | 3 | 0.4792418 | 13.04083 | 105181.418 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2311967 | 6.29118 | 50741.802 | 94.64 | | ^1B2 | 2 | 0.4007671 | 10.90543 | 87958.217 | 92.76 | | ^1B2 | 3 | 0.5051016 | 13.74451 | 110856.995 | 89.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1268380 | 3.45144 | 27837.725 | 99.48 | | ^3B2 | 2 | 0.3933247 | 10.70291 | 86324.802 | 98.78 | | ^3B2 | 3 | 0.4792418 | 13.04083 | 105181.418 | 97.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3869567 | 10.52963 | 84927.169 | 71.72 | | ^1A2 | 2 | 0.3987032 | 10.84927 | 87505.234 | 93.38 | | ^1A2 | 3 | 0.4326677 | 11.77349 | 94959.587 | 38.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3837913 | 10.44349 | 84232.449 | 87.60 | | ^3A2 | 2 | 0.3871742 | 10.53555 | 84974.925 | 97.83 | | ^3A2 | 3 | 0.4292264 | 11.67984 | 94204.299 | 61.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1738151698 2 ^1A1 -124.1527226388 3 ^1A1 -124.1322254786 1 ^3A1 -124.2130858118 2 ^3A1 -124.1766135586 3 ^3A1 -124.1450675422 1 ^1B1 -124.2879867204 2 ^1B1 -124.1184162530 3 ^1B1 -124.0140817443 1 ^3B1 -124.3923453752 2 ^3B1 -124.1258586403 3 ^3B1 -124.0399415751 1 ^1B2 -124.2879867204 2 ^1B2 -124.1184162530 3 ^1B2 -124.0140817443 1 ^3B2 -124.3923453752 2 ^3B2 -124.1258586403 3 ^3B2 -124.0399415751 1 ^1A2 -124.1322267228 2 ^1A2 -124.1204801947 3 ^1A2 -124.0865156647 1 ^3A2 -124.1353921008 2 ^3A2 -124.1320091331 3 ^3A2 -124.0899570108 Total SCF energy: -124.1530112433 Total RSTAR energy: -124.5191833821 Total CC3 energy: -124.5340974395 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3370288 | 9.17102 | 73969.276 | 93.61 | | ^1A1 | 2 | 0.3616595 | 9.84126 | 79375.086 | 90.49 | | ^1A1 | 3 | 0.3719435 | 10.12110 | 81632.165 | 58.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2998098 | 8.15824 | 65800.646 | 98.67 | | ^3A1 | 2 | 0.3392510 | 9.23149 | 74456.978 | 98.87 | | ^3A1 | 3 | 0.3695421 | 10.05575 | 81105.123 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2294311 | 6.24314 | 50354.303 | 93.85 | | ^1B1 | 2 | 0.3954342 | 10.76031 | 86787.768 | 90.96 | | ^1B1 | 3 | 0.4901188 | 13.33681 | 107568.644 | 76.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1277766 | 3.47698 | 28043.722 | 99.37 | | ^3B1 | 2 | 0.3882379 | 10.56449 | 85208.359 | 98.42 | | ^3B1 | 3 | 0.4661962 | 12.68584 | 102318.237 | 91.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2294311 | 6.24314 | 50354.303 | 93.85 | | ^1B2 | 2 | 0.3954342 | 10.76031 | 86787.768 | 90.96 | | ^1B2 | 3 | 0.4901188 | 13.33681 | 107568.644 | 76.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1277766 | 3.47698 | 28043.722 | 99.37 | | ^3B2 | 2 | 0.3882379 | 10.56449 | 85208.359 | 98.42 | | ^3B2 | 3 | 0.4661962 | 12.68584 | 102318.237 | 91.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3719424 | 10.12107 | 81631.912 | 49.67 | | ^1A2 | 2 | 0.3901872 | 10.61753 | 85636.182 | 89.01 | | ^1A2 | 3 | 0.4085153 | 11.11627 | 89658.743 | 50.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3627547 | 9.87106 | 79615.451 | 60.89 | | ^3A2 | 2 | 0.3806381 | 10.35769 | 83540.413 | 96.35 | | ^3A2 | 3 | 0.4015881 | 10.92777 | 88138.403 | 85.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1970686172 2 ^1A1 -124.1724379353 3 ^1A1 -124.1621539268 1 ^3A1 -124.2342876338 2 ^3A1 -124.1948464830 3 ^3A1 -124.1645553052 1 ^1B1 -124.3046663508 2 ^1B1 -124.1386632678 3 ^1B1 -124.0439786280 1 ^3B1 -124.4063208403 2 ^3B1 -124.1458595865 3 ^3B1 -124.0679012445 1 ^1B2 -124.3046663508 2 ^1B2 -124.1386632678 3 ^1B2 -124.0439786280 1 ^3B2 -124.4063208403 2 ^3B2 -124.1458595865 3 ^3B2 -124.0679012445 1 ^1A2 -124.1621550766 2 ^1A2 -124.1439102810 3 ^1A2 -124.1255821420 1 ^3A2 -124.1713427510 2 ^3A2 -124.1534593088 3 ^3A2 -124.1325093234 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 47680.420 12059.235 Date and time (Linux) : Wed Jan 22 16:45:37 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 14 minutes 47 seconds Total wall time used in DALTON: 3 hours 21 minutes 1 second Date and time (Linux) : Wed Jan 22 16:45:37 2020 Host name : nazare073.cluster