************************************************************************ *************** 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 11:42:55 2020 Host name : nazare053.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 1.600 ******************************************************************* *********** 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 0.58701211 Isotope 1 5 : 0.00000000 0.00000000 -1.01298789 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 -1.0129878896 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.996736 0.000000 1.000000 0.000000 IC 4.996736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 101141.83 MHz ( 3.373728 cm-1) @ Nuclear repulsion energy : 28.125000000000 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 0.21816954 0.55453164 1.84971843 Time used in DERHAM is 0.13 seconds 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 4.31 seconds Total CPU time used in HERMIT: 4.62 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 -26.389175 -7.773590 -1.796923 -0.765023 -0.345017 -0.115372 Huckel EWMO eigenvalues for symmetry : 2 -0.820799 -0.219101 Huckel EWMO eigenvalues for symmetry : 3 -0.820799 -0.219101 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 11:42:57 2020 Host name : nazare053.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 1.18 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -123.156145134 3.97D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.985767 @ MULPOP B -0.34; F 0.34; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.645205052 1.11D+00 -4.89D-01 5 1 1 0 Virial theorem: -V/T = 1.962368 @ MULPOP B -0.24; F 0.24; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.680931388 2.66D-01 -3.57D-02 5 1 1 0 Virial theorem: -V/T = 1.976505 @ MULPOP B -0.27; F 0.27; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.685075758 8.15D-02 -4.14D-03 5 1 1 0 Virial theorem: -V/T = 1.973633 @ MULPOP B -0.20; F 0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.685576374 1.66D-02 -5.01D-04 5 1 1 0 Virial theorem: -V/T = 1.974331 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 6 -123.685623524 3.12D-03 -4.72D-05 5 1 1 0 Virial theorem: -V/T = 1.974267 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 7 -123.685625440 4.97D-04 -1.92D-06 5 1 1 0 Virial theorem: -V/T = 1.974284 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 8 -123.685625478 6.71D-05 -3.73D-08 5 1 1 0 Virial theorem: -V/T = 1.974281 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 9 -123.685625478 8.28D-06 -5.49D-10 5 1 1 0 Virial theorem: -V/T = 1.974281 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 10 -123.685625478 9.89D-07 -5.80D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.685625478293 9.89D-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 -26.45367670 -7.63717344 -1.93307382 -0.99940754 -0.35960927 0.10404439 0.16780093 0.35074413 0.37717468 0.46441345 0.57034678 0.64039106 0.94567912 1.04558052 1.20311429 1.22200852 1.30826083 1.40897542 1.57684293 2.04496091 2.07960666 2.41592260 2.43722931 2.63748221 2.83361066 2 B1 -0.95857091 0.11095621 0.29881718 0.44225316 0.63994419 0.80904278 1.22846013 1.25271020 1.47515602 1.58365163 2.10846699 2.59755275 3.22326392 3.34952596 3.84922097 3.94765937 4.06997887 4.67784362 5.09968384 5.11597033 5.74581841 3 B2 -0.95857091 0.11095621 0.29881718 0.44225316 0.63994419 0.80904278 1.22846013 1.25271020 1.47515602 1.58365163 2.10846699 2.59755275 3.22326392 3.34952596 3.84922097 3.94765937 4.06997887 4.67784362 5.09968384 5.11597033 5.74581841 4 A2 0.37717468 1.04558052 1.20311429 2.07960666 2.41592260 3.41890733 3.73809369 3.98624684 5.05951692 5.57954600 6.66221080 11.79130195 12.51776272 14.99115707 16.10116141 31.51986476 E(LUMO) : 0.10404439 au (symmetry 1) - E(HOMO) : -0.35960927 au (symmetry 1) ------------------------------------------ gap : 0.46365367 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.376 0.902 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.685625478293 @ Nuclear repulsion: 28.125000000000 @ Electronic energy: -151.810625478293 @ Final gradient norm: 0.000000989389 Date and time (Linux) : Wed Jan 22 11:42:58 2020 Host name : nazare053.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 0.9971 -0.0499 0.0212 -0.0027 -0.1109 0.1051 2 B :s 0.0006 0.0200 0.5324 -0.5167 0.6572 -0.6331 0.7251 3 B :s -0.0035 -0.0339 -0.0921 -0.0702 -0.1359 -3.6314 3.6913 4 B :s 0.0005 -0.0029 -0.3222 0.3525 0.1299 3.0236 -6.0715 5 B :s -0.0002 -0.0063 -0.1535 0.1763 0.3681 6.2111 -6.0271 6 B :pz 0.0007 0.0812 0.6526 -0.7153 -0.6673 0.2273 -0.1588 7 B :pz -0.0026 -0.0671 -0.1872 0.0633 0.0362 0.1212 0.2965 8 B :pz -0.0001 -0.0360 -0.3170 0.3451 0.1296 -2.1692 -3.1272 9 B :pz -0.0002 -0.0208 -0.1648 0.1868 0.0997 1.0321 1.5064 10 B :dxx 0.0001 -0.0014 -0.0084 0.0108 0.0097 0.1478 -0.1559 11 B :dyy 0.0001 -0.0014 -0.0084 0.0108 0.0097 0.1478 -0.1559 12 B :dzz -0.0001 0.0035 0.0236 -0.0302 -0.0054 0.1258 -0.1711 13 B :dxx -0.0000 -0.0022 0.0039 -0.0136 -0.0294 -1.1195 1.4010 14 B :dyy -0.0000 -0.0022 0.0039 -0.0136 -0.0294 -1.1195 1.4010 15 B :dzz 0.0002 -0.0143 0.0036 -0.0217 -0.0507 -1.1534 1.2943 16 B :dxx -0.0000 -0.0003 0.0001 -0.0050 -0.0226 -1.1684 1.3021 17 B :dyy -0.0000 -0.0003 0.0001 -0.0050 -0.0226 -1.1684 1.3021 18 B :dzz 0.0001 -0.0000 0.0046 -0.0104 -0.0484 -1.2179 1.2999 19 B :fxxz 0.0000 0.0017 0.0024 0.0018 0.0001 0.0177 0.0297 20 B :fyyz 0.0000 0.0017 0.0024 0.0018 0.0001 0.0177 0.0297 21 B :fzzz 0.0001 0.0033 0.0128 -0.0107 -0.0041 0.0124 0.0277 22 B :fxxz 0.0001 -0.0006 0.0013 -0.0038 -0.0023 0.1753 0.2704 23 B :fyyz 0.0001 -0.0006 0.0013 -0.0038 -0.0023 0.1753 0.2704 24 B :fzzz 0.0001 -0.0015 0.0050 -0.0075 -0.0057 0.1776 0.2826 25 B :g500 0.0000 -0.0000 -0.0005 0.0010 0.0017 0.0469 -0.0568 26 B :g500 0.0000 -0.0000 -0.0011 0.0020 0.0035 0.0938 -0.1136 27 B :g500 -0.0001 0.0004 -0.0005 0.0002 0.0034 0.0917 -0.1089 28 B :g500 0.0000 -0.0000 -0.0005 0.0010 0.0017 0.0469 -0.0568 29 B :g500 -0.0001 0.0004 -0.0005 0.0002 0.0034 0.0917 -0.1089 30 B :g500 -0.0000 0.0007 0.0021 -0.0029 0.0007 0.0453 -0.0503 31 F :s 1.0019 -0.0022 -0.0104 -0.0013 -0.0005 0.0061 0.0024 32 F :s 0.0100 0.0249 0.9292 0.2290 -0.1457 -0.0825 -0.0777 33 F :s 0.0005 0.0043 0.0063 -0.0024 -0.0145 -0.1121 -0.0982 34 F :s -0.0004 0.0014 -0.0753 0.1851 0.0236 0.0458 -0.0255 35 F :s -0.0053 -0.0013 -0.0979 0.1489 0.0994 1.2739 1.4294 36 F :pz -0.0058 -0.0240 -0.2453 0.9912 0.0719 -0.1133 -0.0140 37 F :pz 0.0031 0.0124 0.0236 -0.0014 -0.0033 0.0288 0.0181 38 F :pz -0.0015 -0.0427 -0.0438 -0.1443 -0.0105 -0.2290 -0.1246 39 F :pz 0.0015 0.0028 0.0376 -0.0943 -0.0464 -0.3345 -0.4772 45 F :dzz 0.0002 0.0033 0.0020 -0.0065 -0.0040 -0.0151 -0.0080 46 F :dxx 0.0003 0.0049 0.0072 0.0086 -0.0056 -0.0914 -0.0925 47 F :dyy 0.0003 0.0049 0.0072 0.0086 -0.0056 -0.0914 -0.0925 48 F :dzz 0.0009 0.0098 0.0295 0.0059 -0.0127 -0.0345 -0.0120 52 F :fxxz 0.0003 0.0050 0.0092 0.0022 -0.0031 0.0124 -0.0001 53 F :fyyz 0.0003 0.0050 0.0092 0.0022 -0.0031 0.0124 -0.0001 54 F :fzzz 0.0002 0.0035 0.0035 0.0067 -0.0001 0.0067 -0.0111 Orbital 8 9 10 11 12 13 14 1 B :s 0.1119 -0.0000 0.1915 -0.2369 -0.1209 -0.3270 -0.0000 2 B :s 0.2888 -0.0000 0.6405 -0.6243 -0.5932 -1.8452 -0.0000 3 B :s 2.3812 -0.0000 7.1786 -9.0787 -4.6299 -9.6878 -0.0000 4 B :s -16.8194 0.0000 0.3944 22.7775 -8.7244 31.6607 0.0000 5 B :s -3.0104 0.0000 -7.1807 7.4174 0.7380 4.8771 0.0000 6 B :pz 0.0369 -0.0000 0.0761 -0.6294 -0.1813 0.3644 -0.0000 7 B :pz -3.7225 0.0000 0.9180 -0.0339 -5.9079 4.8774 0.0000 8 B :pz 1.6261 -0.0000 8.2031 8.4203 7.7183 -6.9322 -0.0000 9 B :pz -0.3281 0.0000 -1.1486 -1.1300 0.3960 0.6349 0.0000 10 B :dxx -0.1553 0.1335 -0.2590 0.4030 0.0545 0.4752 0.3128 11 B :dyy -0.1553 -0.1335 -0.2590 0.4030 0.0545 0.4752 -0.3128 12 B :dzz -0.1808 -0.0000 -0.1900 0.3705 0.2838 0.2361 -0.0000 13 B :dxx 1.5684 -0.7584 1.7902 -3.5248 0.0093 -3.6968 -2.1880 14 B :dyy 1.5684 0.7584 1.7902 -3.5248 0.0093 -3.6968 2.1880 15 B :dzz 0.1148 0.0000 2.5262 -2.8994 -2.8447 -1.5943 0.0000 16 B :dxx 1.5355 0.6622 1.5066 -2.5560 -0.1510 -2.2239 0.5338 17 B :dyy 1.5355 -0.6622 1.5066 -2.5560 -0.1510 -2.2239 -0.5338 18 B :dzz 0.1525 0.0000 2.7774 -2.2719 1.5471 -1.2173 0.0000 19 B :fxxz 0.0211 0.0006 -0.0629 -0.0709 0.0275 0.0591 0.0137 20 B :fyyz 0.0211 -0.0006 -0.0629 -0.0709 0.0275 0.0591 -0.0137 21 B :fzzz -0.0363 0.0000 -0.0190 -0.0658 0.0047 0.0945 0.0000 22 B :fxxz -0.7359 0.0229 -0.3257 -0.5159 -1.3918 1.6757 -0.2185 23 B :fyyz -0.7359 -0.0229 -0.3257 -0.5159 -1.3918 1.6757 0.2185 24 B :fzzz -0.9558 0.0000 -0.2015 -0.5194 -1.3328 1.9531 0.0000 25 B :g500 -0.0631 0.0634 -0.0757 0.1445 -0.0111 0.1595 0.1672 26 B :g500 -0.1262 0.0000 -0.1513 0.2890 -0.0221 0.3189 0.0000 27 B :g500 -0.0604 0.0662 -0.1754 0.2505 0.1512 0.1838 0.1545 28 B :g500 -0.0631 -0.0634 -0.0757 0.1445 -0.0111 0.1595 -0.1672 29 B :g500 -0.0604 -0.0662 -0.1754 0.2505 0.1512 0.1838 -0.1545 30 B :g500 -0.0147 -0.0000 -0.0882 0.1037 0.1792 0.0479 -0.0000 31 F :s 0.0286 0.0000 -0.0475 -0.0218 -0.0128 -0.0317 0.0000 32 F :s 0.0782 0.0000 -0.4256 -0.2472 0.0028 -0.2038 0.0000 33 F :s -0.4848 -0.0000 0.7070 0.4044 -0.0662 0.4029 -0.0000 34 F :s 0.4292 0.0000 -0.0604 0.3610 0.8719 0.7333 0.0000 35 F :s 14.9282 -0.0000 -14.5879 -9.0721 10.8972 -19.0135 -0.0000 36 F :pz 0.1803 0.0000 -0.1688 0.0678 0.1031 0.2552 0.0000 37 F :pz 0.0238 -0.0000 -0.1206 -0.0510 -0.0485 0.0498 -0.0000 38 F :pz -1.1967 -0.0000 1.3655 0.5202 -0.8305 0.6075 -0.0000 39 F :pz -3.3319 0.0000 2.2162 2.0490 -7.5110 3.3548 0.0000 40 F :dxx -0.0129 0.0011 0.0188 0.0091 0.0005 0.0132 -0.0065 41 F :dyy -0.0129 -0.0011 0.0188 0.0091 0.0005 0.0132 0.0065 42 F :dzz -0.0063 0.0000 0.0093 0.0032 0.0128 0.0061 0.0000 43 F :dxx -0.0296 0.0036 0.0453 0.0304 0.0105 0.0308 -0.0062 44 F :dyy -0.0296 -0.0036 0.0453 0.0304 0.0105 0.0308 0.0062 45 F :dzz -0.0465 -0.0000 0.0753 0.0317 -0.0495 0.0180 -0.0000 46 F :dxx -0.4470 0.0044 0.6689 0.4332 -0.0255 0.5053 -0.0096 47 F :dyy -0.4470 -0.0044 0.6689 0.4332 -0.0255 0.5053 0.0096 48 F :dzz -0.2496 0.0000 0.4379 0.1886 0.5382 0.5371 0.0000 52 F :fxxz 0.0493 0.0029 -0.0727 -0.0196 -0.0040 -0.0420 -0.0004 53 F :fyyz 0.0493 -0.0029 -0.0727 -0.0196 -0.0040 -0.0420 0.0004 54 F :fzzz 0.0236 -0.0000 -0.0481 0.0181 -0.0640 -0.0354 -0.0000 56 F :g500 -0.0128 -0.0000 0.0163 0.0073 -0.0057 0.0119 -0.0000 57 F :g500 -0.0046 0.0003 0.0102 0.0073 0.0071 0.0038 -0.0019 59 F :g500 -0.0046 -0.0003 0.0102 0.0073 0.0071 0.0038 0.0019 Orbital 15 10 B :dxx 0.1680 11 B :dyy -0.1680 13 B :dxx -1.0692 14 B :dyy 1.0692 16 B :dxx 0.2350 17 B :dyy -0.2350 19 B :fxxz -0.0305 20 B :fyyz 0.0305 22 B :fxxz 0.5263 23 B :fyyz -0.5263 25 B :g500 0.0815 27 B :g500 0.1232 28 B :g500 -0.0815 29 B :g500 -0.1232 46 F :dxx -0.1165 47 F :dyy 0.1165 52 F :fxxz 0.0289 53 F :fyyz -0.0289 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.5446 -0.1985 0.5476 -0.1007 -1.0356 -0.9534 0.0000 2 B :px 0.0273 -0.5558 -0.9575 -0.8120 -2.2916 -0.9737 0.0000 3 B :px 0.2646 2.3751 4.1284 5.9951 5.0411 9.8187 0.0000 4 B :px 0.1316 -1.4442 -1.2761 -0.8755 -0.8584 -0.4023 -0.0000 5 B :dxz -0.0362 0.0001 -0.1539 0.2946 -0.1419 -0.1214 0.0000 6 B :dxz -0.0650 -0.0170 0.6468 -1.2771 -0.7285 2.5161 -0.0000 7 B :dxz -0.0033 -0.0398 -0.5762 1.8306 -1.5535 1.2696 -0.0000 8 B :fxxx 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 -0.0263 9 B :fxyy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 0.0789 10 B :fxzz -0.0154 -0.0175 -0.0383 0.0100 -0.1351 0.0687 -0.0000 11 B :fxxx -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 0.2178 12 B :fxyy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 -0.6535 13 B :fxzz -0.0189 -0.2614 -0.4521 -0.3557 -1.0758 -0.4147 -0.0000 14 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 0.0048 15 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 -0.0143 16 B :g500 -0.0024 -0.0029 -0.0713 0.1451 -0.0414 -0.1012 0.0000 17 F :px -0.9118 0.2135 -0.2457 -0.3264 0.0375 0.3561 0.0000 18 F :px -0.0146 -0.0180 -0.0534 -0.0812 0.0546 -0.3363 -0.0000 19 F :px 0.1055 0.1155 0.3201 0.0654 0.2208 1.1084 0.0000 20 F :px 0.0820 0.1407 -0.1023 -1.4812 3.4865 -4.6927 0.0000 22 F :dxz 0.0138 0.0022 -0.0041 -0.0108 0.0485 -0.0265 0.0000 23 F :dxz -0.0010 -0.0284 -0.1032 0.2179 -0.4717 0.5728 -0.0000 27 F :fxxx -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 -0.0016 28 F :fxyy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 0.0047 29 F :fxzz -0.0088 -0.0038 -0.0156 -0.0579 0.0974 -0.2405 -0.0000 Orbital 8 9 10 11 1 B :px 0.2120 0.8709 -0.4927 0.4157 2 B :px -0.9063 -3.4971 -1.0622 1.1764 3 B :px -3.0257 8.2042 -4.6354 5.0018 4 B :px 0.0030 -1.1794 0.4346 -0.2262 5 B :dxz -0.9294 0.2102 0.3725 -0.0649 6 B :dxz 3.4938 -3.5437 -5.2588 3.1436 7 B :dxz -1.8909 -0.5301 -0.6186 0.7453 8 B :fxxx 0.0334 -0.0533 0.0296 -0.0908 9 B :fxyy 0.0334 -0.0533 0.0296 -0.0908 10 B :fxzz -0.1603 -0.2099 -0.1016 0.2153 11 B :fxxx 0.2895 -1.2717 0.6585 -0.5151 12 B :fxyy 0.2895 -1.2717 0.6585 -0.5151 13 B :fxzz -0.6175 -2.3616 -1.1169 -0.1567 14 B :g500 -0.3460 0.1818 0.2875 -0.2263 15 B :g500 -0.3460 0.1818 0.2875 -0.2263 16 B :g500 -0.4544 0.0786 0.1624 -0.1379 17 F :px -0.3197 0.2658 0.4464 -0.5039 18 F :px -0.1057 -0.9705 -1.5580 -1.2619 19 F :px 1.3573 4.9905 7.6543 4.2109 20 F :px 2.9140 2.1385 2.4283 -3.7039 21 F :dxz -0.0162 -0.0185 -0.0008 0.0381 22 F :dxz 0.0374 0.0018 0.0484 -0.0066 23 F :dxz -0.9624 -0.8916 -0.6518 1.8524 24 F :fxxx 0.0032 -0.0069 -0.0107 -0.0244 25 F :fxyy 0.0032 -0.0069 -0.0107 -0.0244 26 F :fxzz -0.0028 -0.0048 -0.0135 -0.0157 27 F :fxxx -0.0232 -0.3753 -0.6010 -0.5572 28 F :fxyy -0.0232 -0.3753 -0.6010 -0.5572 29 F :fxzz 0.0583 -0.3000 -0.5292 -0.7469 32 F :g500 -0.0137 -0.0098 -0.0112 0.0221 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.5446 -0.1985 0.5476 -0.1007 -1.0356 -0.9534 0.0000 2 B :py 0.0273 -0.5558 -0.9575 -0.8120 -2.2916 -0.9737 0.0000 3 B :py 0.2646 2.3751 4.1284 5.9951 5.0411 9.8187 0.0000 4 B :py 0.1316 -1.4442 -1.2761 -0.8755 -0.8584 -0.4023 -0.0000 5 B :dyz -0.0362 0.0001 -0.1539 0.2946 -0.1419 -0.1214 0.0000 6 B :dyz -0.0650 -0.0170 0.6468 -1.2771 -0.7285 2.5161 -0.0000 7 B :dyz -0.0033 -0.0398 -0.5762 1.8306 -1.5535 1.2696 -0.0000 8 B :fxxy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 0.0789 9 B :fyyy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 -0.0263 10 B :fyzz -0.0154 -0.0175 -0.0383 0.0100 -0.1351 0.0687 -0.0000 11 B :fxxy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 -0.6535 12 B :fyyy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 0.2178 13 B :fyzz -0.0189 -0.2614 -0.4521 -0.3557 -1.0758 -0.4147 -0.0000 14 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 -0.0143 15 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 0.0048 16 B :g500 -0.0024 -0.0029 -0.0713 0.1451 -0.0414 -0.1012 0.0000 17 F :py -0.9118 0.2135 -0.2457 -0.3264 0.0375 0.3561 0.0000 18 F :py -0.0146 -0.0180 -0.0534 -0.0812 0.0546 -0.3363 -0.0000 19 F :py 0.1055 0.1155 0.3201 0.0654 0.2208 1.1084 0.0000 20 F :py 0.0820 0.1407 -0.1023 -1.4812 3.4865 -4.6927 0.0000 22 F :dyz 0.0138 0.0022 -0.0041 -0.0108 0.0485 -0.0265 0.0000 23 F :dyz -0.0010 -0.0284 -0.1032 0.2179 -0.4717 0.5728 0.0000 27 F :fxxy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 0.0047 28 F :fyyy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 -0.0016 29 F :fyzz -0.0088 -0.0038 -0.0156 -0.0579 0.0974 -0.2405 -0.0000 Orbital 8 9 10 11 1 B :py 0.2120 0.8709 -0.4927 0.4157 2 B :py -0.9063 -3.4971 -1.0622 1.1764 3 B :py -3.0257 8.2042 -4.6354 5.0018 4 B :py 0.0030 -1.1794 0.4346 -0.2262 5 B :dyz -0.9294 0.2102 0.3725 -0.0649 6 B :dyz 3.4938 -3.5437 -5.2588 3.1436 7 B :dyz -1.8909 -0.5301 -0.6186 0.7453 8 B :fxxy 0.0334 -0.0533 0.0296 -0.0908 9 B :fyyy 0.0334 -0.0533 0.0296 -0.0908 10 B :fyzz -0.1603 -0.2099 -0.1016 0.2153 11 B :fxxy 0.2895 -1.2717 0.6585 -0.5151 12 B :fyyy 0.2895 -1.2717 0.6585 -0.5151 13 B :fyzz -0.6175 -2.3616 -1.1169 -0.1567 14 B :g500 -0.3460 0.1818 0.2875 -0.2263 15 B :g500 -0.3460 0.1818 0.2875 -0.2263 16 B :g500 -0.4544 0.0786 0.1624 -0.1379 17 F :py -0.3197 0.2658 0.4464 -0.5039 18 F :py -0.1057 -0.9705 -1.5580 -1.2619 19 F :py 1.3573 4.9905 7.6543 4.2109 20 F :py 2.9140 2.1385 2.4283 -3.7039 21 F :dyz -0.0162 -0.0185 -0.0008 0.0381 22 F :dyz 0.0374 0.0018 0.0484 -0.0066 23 F :dyz -0.9624 -0.8916 -0.6518 1.8524 24 F :fxxy 0.0032 -0.0069 -0.0107 -0.0244 25 F :fyyy 0.0032 -0.0069 -0.0107 -0.0244 26 F :fyzz -0.0028 -0.0048 -0.0135 -0.0157 27 F :fxxy -0.0232 -0.3753 -0.6010 -0.5572 28 F :fyyy -0.0232 -0.3753 -0.6010 -0.5572 29 F :fyzz 0.0583 -0.3000 -0.5292 -0.7469 32 F :g500 -0.0137 -0.0098 -0.0112 0.0221 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2670 -0.6256 0.3361 -0.3389 1.5710 -0.0000 -0.1761 2 B :dxy -1.5168 4.3760 -2.1384 2.6947 -6.6148 0.0000 0.0310 3 B :dxy 1.3243 -1.0677 0.4700 -0.2268 0.8340 -0.0000 -0.0450 4 B :fxyz 0.0012 -0.0274 -0.0610 0.1288 0.1164 0.0000 0.3726 5 B :fxyz 0.0457 0.4371 1.0526 1.0250 0.1676 0.0000 -0.7739 6 B :g500 0.1267 -0.3344 0.1630 -0.1893 0.7047 -0.2887 0.0554 7 B :g500 0.1267 -0.3344 0.1630 -0.1893 0.7047 0.2887 0.0554 8 B :g500 0.1324 -0.3090 0.2465 -0.0226 0.7620 -0.0000 -0.8473 9 F :dxy 0.0023 0.0130 0.0091 -0.0019 0.0065 0.0000 0.0195 10 F :dxy 0.0073 0.0125 -0.0065 -0.1357 0.0049 0.0000 -0.0309 11 F :dxy 0.0088 0.0193 -0.2329 -1.9509 -0.4501 -0.0000 1.0720 12 F :fxyz -0.0017 -0.0023 -0.0091 -0.0140 -0.0117 0.0000 0.0287 13 F :fxyz 0.0059 0.0008 0.0578 0.1383 0.0395 0.0000 -0.3660 14 F :g500 -0.0001 0.0030 0.0033 0.0284 0.0058 0.0004 0.0177 15 F :g500 -0.0001 0.0030 0.0033 0.0284 0.0058 -0.0004 0.0177 16 F :g500 0.0007 0.0038 0.0068 0.0144 0.0046 -0.0000 0.0247 Orbital 8 9 10 1 B :dxy 0.0845 0.2465 0.1516 2 B :dxy -1.5459 5.3607 1.2325 3 B :dxy 0.0712 -0.5077 -0.0479 4 B :fxyz -1.1196 -0.2700 0.1517 5 B :fxyz -0.2930 -0.0725 0.4881 6 B :g500 0.2018 -0.6876 -0.0850 7 B :g500 0.2018 -0.6876 -0.0850 8 B :g500 -0.6197 -0.7930 -0.0231 9 F :dxy -0.0278 -0.0038 0.2236 10 F :dxy -0.1052 -0.0258 -0.0262 11 F :dxy 1.6193 0.3776 -1.4802 12 F :fxyz 0.0122 0.0129 -0.0535 13 F :fxyz -0.1367 -0.2637 0.7322 14 F :g500 -0.0171 -0.0032 0.1406 15 F :g500 -0.0171 -0.0032 0.1406 16 F :g500 0.0323 0.0070 0.1391 Total CPU time used in SIRIUS : 2.48 seconds Total wall time used in SIRIUS : 0.93 seconds Date and time (Linux) : Wed Jan 22 11:42:58 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -26.4537 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6372 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 : -124.0215884090869736 Iter. 1: Coupled cluster CC2 energy : -124.0215398560654876 Iter. 2: Coupled cluster CC2 energy : -124.0234200100157693 Iter. 3: Coupled cluster CC2 energy : -124.0236705932645265 Iter. 4: Coupled cluster CC2 energy : -124.0236125501675986 Iter. 5: Coupled cluster CC2 energy : -124.0236096408728201 Iter. 6: Coupled cluster CC2 energy : -124.0236125369566338 Iter. 7: Coupled cluster CC2 energy : -124.0236123840701197 Iter. 8: Coupled cluster CC2 energy : -124.0236123153522101 Iter. 9: Coupled cluster CC2 energy : -124.0236123266520281 Iter. 10: Coupled cluster CC2 energy : -124.0236123300788194 CC2 energy converged to within 0.10D-07 is -124.023612330079 Final 2-norm of the CC vector function: 1.51126641D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6856254783 Total MP2 energy: -124.0215884091 Total CC2 energy: -124.0236123301 +--------------------------------------------+ ! 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.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2831473963 7.7048325898 2 0.3413011569 9.2872769124 3 0.4873440307 13.2613056621 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.740464933742246 @@ 1 2 -123.682311173152456 @@ 1 3 -123.536268299366483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3081 % Double Excitation Contribution : 2.6919 % ||T1||/||T2|| : 6.0124 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 | | 0.966508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.081992 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.048239 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.044950 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6352 % Double Excitation Contribution : 2.3648 % ||T1||/||T2|| : 6.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.063665 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.081223 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.038309 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2841 % Double Excitation Contribution : 2.7159 % ||T1||/||T2|| : 5.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.975914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.046129 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.067708 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.033598 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.039409 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.044909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032960 -------------------------- 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.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2580122746 7.0208711338 2 0.3066976563 8.3456677610 3 0.4504635159 12.2577358037 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.765600055524118 @@ 1 2 -123.716914673811630 @@ 1 3 -123.573148814181479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4788 % Double Excitation Contribution (+/-): 0.0915 % / 0.4297 % ||T1||/||T2|| : 13.8155 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 | | 0.951955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.026245 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.022899 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019257 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.014827 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5752 % Double Excitation Contribution (+/-): 0.0512 % / 0.3736 % ||T1||/||T2|| : 15.3102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.965299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031662 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.016597 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015623 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4102 % Double Excitation Contribution (+/-): 0.0902 % / 0.4996 % ||T1||/||T2|| : 12.9822 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 | | -0.217000 | | 1 1 | 3 3 | 113 | | 0.950526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.015609 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.038491 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.021123 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.015746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015360 ******************************************************************************* -------------------------- 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. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2713309776 7.3832914795 2 0.4052917739 11.0285501757 3 0.5502874694 14.9740837553 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.752281352481859 @@ 2 2 -123.618320556217270 @@ 2 3 -123.473324860696124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7010 % Double Excitation Contribution : 3.2990 % ||T1||/||T2|| : 5.4141 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 | | 0.963148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.082694 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.070094 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058846 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.040840 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.039820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196673 Printed all double excitations greater than 0.036326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5257 % Double Excitation Contribution : 2.4743 % ||T1||/||T2|| : 6.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.951040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.061022 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.048406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3258 % Double Excitation Contribution : 3.6742 % ||T1||/||T2|| : 5.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.968369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.067219 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.069041 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.058114 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.045907 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051608 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.041615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038337 ******************************************************************************* -------------------------- 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. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1981788509 5.3927208542 2 0.3524736709 9.5912964818 3 0.5467615293 14.8781380443 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.825433479176340 @@ 2 2 -123.671138659214108 @@ 2 3 -123.476850800805153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6718 % Double Excitation Contribution (+/-): 0.0543 % / 0.2739 % ||T1||/||T2|| : 17.4272 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 | | 0.808286 | | 2 1 | 2 3 | 64 | | -0.567466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018119 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017541 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.013634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199672 Printed all double excitations greater than 0.011457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4309 % Double Excitation Contribution (+/-): 0.0761 % / 0.4931 % ||T1||/||T2|| : 13.2174 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 | | 0.571249 | | 2 1 | 2 3 | 64 | | 0.787421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018282 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.020378 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015379 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.026246 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019682 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.016736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4174 % Double Excitation Contribution (+/-): 0.0822 % / 0.5004 % ||T1||/||T2|| : 13.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.979205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027179 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.027571 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.018537 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016721 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016598 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015265 ******************************************************************************* -------------------------- 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. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2713309776 7.3832914795 2 0.4052917739 11.0285501757 3 0.5502874694 14.9740837553 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.752281352481845 @@ 3 2 -123.618320556217100 @@ 3 3 -123.473324860696223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7010 % Double Excitation Contribution : 3.2990 % ||T1||/||T2|| : 5.4141 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 | | 0.963148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.082694 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.070094 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058846 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.040840 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.039820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196673 Printed all double excitations greater than 0.036326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5257 % Double Excitation Contribution : 2.4743 % ||T1||/||T2|| : 6.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.951040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.061022 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.048406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3258 % Double Excitation Contribution : 3.6742 % ||T1||/||T2|| : 5.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.968369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.067219 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.069041 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.058114 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.045907 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051608 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.041615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038337 ******************************************************************************* -------------------------- 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. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1981788509 5.3927208542 2 0.3524736709 9.5912964818 3 0.5467615293 14.8781380443 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.825433479176340 @@ 3 2 -123.671138659213938 @@ 3 3 -123.476850800805252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6718 % Double Excitation Contribution (+/-): 0.0543 % / 0.2739 % ||T1||/||T2|| : 17.4272 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 | | 0.808286 | | 3 1 | 2 3 | 64 | | -0.567466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018119 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017541 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.013634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199672 Printed all double excitations greater than 0.011457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4309 % Double Excitation Contribution (+/-): 0.0761 % / 0.4931 % ||T1||/||T2|| : 13.2174 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 | | 0.571249 | | 3 1 | 2 3 | 64 | | 0.787421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018282 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.020378 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015379 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.026246 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019682 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.016736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4174 % Double Excitation Contribution (+/-): 0.0822 % / 0.5004 % ||T1||/||T2|| : 13.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.979205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027179 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.027571 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.018537 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016721 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016598 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015265 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4793554261 13.0439246733 2 0.7389473983 20.1077815651 3 0.7394492402 20.1214373801 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.544256903959777 @@ 4 2 -123.284664931815200 @@ 4 3 -123.284163089832617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0682 % Double Excitation Contribution : 3.9318 % ||T1||/||T2|| : 4.9430 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 | | 0.977150 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.082099 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.049680 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.049682 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.047663 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.071780 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.051642 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.062482 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8864 % Double Excitation Contribution : 4.1136 % ||T1||/||T2|| : 4.8280 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 | | 0.590762 | | 2 3 | 2 1 | 81 | | -0.322400 | | 3 2 | 1 1 | 49 | | -0.590685 | | 3 2 | 2 1 | 50 | | 0.322359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.018965 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.018965 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.008644 | | 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | -0.008961 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016188 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.015526 | | 4 2 2 1 | 10 2 1 3 | 103 64 | 10435 | -0.008655 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.008644 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.008961 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.016190 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015528 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008656 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.016189 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015528 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.008646 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008656 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.008962 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016190 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.015530 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.008646 | | 3 1 1 2 | 2 26 3 1 | 64 119 | 19416 | -0.008656 | | 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | -0.008962 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.010374 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.009015 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024595 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.009188 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.026105 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.013659 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012687 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.009879 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009849 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.010376 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.009016 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024597 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.009189 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.026109 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.013660 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.009189 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.016540 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014175 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.016828 | | 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.009194 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.016949 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.012316 | | 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | 0.013128 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.031080 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.027500 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.032331 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.025607 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.013493 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.013705 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.012540 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.017380 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.012855 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.013206 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.016543 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014176 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.016830 | | 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.009195 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.016952 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.012318 | | 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | -0.013130 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.031086 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.026025 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.029326 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022333 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.012860 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.011520 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.009188 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031081 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.026022 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.029322 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022331 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.012858 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.011518 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.014019 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.017380 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.011610 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | -0.011756 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.031086 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.027504 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.032335 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025610 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.013495 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.013707 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012688 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.009880 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009850 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.014021 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.017382 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.011612 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | 0.011757 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.012542 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.017382 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.012857 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.013208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195843 Printed all double excitations greater than 0.008113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1614 % Double Excitation Contribution : 4.8386 % ||T1||/||T2|| : 4.4348 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 | | 0.594613 | | 2 3 | 2 1 | 81 | | -0.313242 | | 3 2 | 1 1 | 49 | | 0.594832 | | 3 2 | 2 1 | 50 | | -0.313359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.056810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195101 Printed all double excitations greater than 0.043994 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4664493407 12.6927322245 2 0.7238187602 19.6961103813 3 0.7377494618 20.0751840548 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.557162989370241 @@ 4 2 -123.299793569910875 @@ 4 3 -123.285862868314382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5293 % Double Excitation Contribution (+/-): 0.0625 % / 0.4082 % ||T1||/||T2|| : 14.5413 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 | | 0.990788 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.026504 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.023214 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.018564 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017607 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6878 % Double Excitation Contribution (+/-): 0.3690 % / 0.9432 % ||T1||/||T2|| : 8.6723 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 | | 0.576088 | | 2 3 | 2 1 | 81 | | -0.350594 | | 3 2 | 1 1 | 49 | | 0.576114 | | 3 2 | 2 1 | 50 | | -0.350610 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.009517 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.009496 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005677 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006663 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008325 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.008082 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008325 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.008084 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005677 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006661 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004972 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.009710 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.011343 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006412 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.010533 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.012264 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.005341 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.006521 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.006620 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.006401 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007617 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005042 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004583 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.005100 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005229 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004972 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.009717 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.011353 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006412 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.010528 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.012258 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.005343 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006522 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.007233 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007861 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.005970 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.006752 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.007433 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.008012 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.007445 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.008109 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | 0.005765 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | -0.005893 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | -0.005696 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | 0.006298 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.014464 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.012912 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015384 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.012505 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.006600 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006654 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.006401 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.008247 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006935 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.006958 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.007230 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.007858 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.005969 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.006752 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.007433 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.008012 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.007446 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008111 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005765 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005893 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.005694 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.006296 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.012622 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.011397 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013579 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010521 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.006114 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005504 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.012627 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.005030 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.011399 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011668 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013579 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009939 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010518 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.006747 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006114 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | 0.005214 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | -0.005505 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.005484 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.008147 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.004729 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005870 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006116 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.014458 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.012910 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015385 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.012508 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.006601 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006652 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.006621 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.006401 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007615 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005041 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004582 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.005100 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.005229 | | 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | -0.005213 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.005029 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.005483 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.008146 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005870 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006116 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011669 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.004728 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.006401 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.008246 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006934 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.006957 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009941 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.006748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.004582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3980 % Double Excitation Contribution (+/-): 0.4104 % / 1.1916 % ||T1||/||T2|| : 7.8373 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 | | 0.598233 | | 2 3 | 2 1 | 81 | | -0.326663 | | 3 2 | 1 1 | 49 | | -0.598147 | | 3 2 | 2 1 | 50 | | 0.326634 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.028765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025314 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 : -124.0236123300788194 Iter. 1: Coupled cluster CCSD energy : -124.0256619214335956 Iter. 2: Coupled cluster CCSD energy : -124.0315418693504768 Iter. 3: Coupled cluster CCSD energy : -124.0312113218132168 Iter. 4: Coupled cluster CCSD energy : -124.0310457886445761 Iter. 5: Coupled cluster CCSD energy : -124.0310647708537033 Iter. 6: Coupled cluster CCSD energy : -124.0310616669015644 Iter. 7: Coupled cluster CCSD energy : -124.0310617689801092 Iter. 8: Coupled cluster CCSD energy : -124.0310620241042017 Iter. 9: Coupled cluster CCSD energy : -124.0310620525005589 Iter. 10: Coupled cluster CCSD energy : -124.0310620505982939 CCSD energy converged to within 0.10D-07 is -124.031062050598 Final 2-norm of the CC vector function: 8.89652097D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6856254783 Total RSTAR energy: -124.0236123301 Total CCSD energy: -124.0310620506 +--------------------------------------------+ ! 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 0.2826130553 7.6902924298 2 0.3387016793 9.2165415286 3 0.4853092510 13.2059364892 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.748448995323244 @@ 1 2 -123.692360371275228 @@ 1 3 -123.545752799613595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7061 % Double Excitation Contribution : 4.2939 % ||T1||/||T2|| : 4.7211 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 | | 0.959548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.090648 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.065070 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.072046 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.068208 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043566 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5478 % Double Excitation Contribution : 4.4522 % ||T1||/||T2|| : 4.6326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.959558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086936 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.102330 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057775 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.071686 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9602 % Double Excitation Contribution : 5.0398 % ||T1||/||T2|| : 4.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.963650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053937 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.095643 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.047877 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050976 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.062605 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.053958 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.053958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194895 Printed all double excitations greater than 0.044899 -------------------------- 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 0.2594473503 7.0599215314 2 0.3079727926 8.3803659858 3 0.4507263001 12.2648865262 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.771614700292119 @@ 1 2 -123.723089257991219 @@ 1 3 -123.580335750473495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1831 % Double Excitation Contribution (+/-): 0.0982 % / 0.7187 % ||T1||/||T2|| : 11.0191 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 | | 0.953756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.033572 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.028250 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024034 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020194 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.026953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2521 % Double Excitation Contribution (+/-): 0.0497 % / 0.6982 % ||T1||/||T2|| : 11.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.967135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041573 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026247 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022912 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029357 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.0929 % / 0.8808 % ||T1||/||T2|| : 10.0845 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 | | -0.210236 | | 1 1 | 3 3 | 113 | | 0.950374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.049903 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.030128 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021697 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.020323 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.019954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019736 ******************************************************************************* -------------------------- 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 0.2693098692 7.3282943227 2 0.4048422683 11.0163185083 3 0.5432366186 14.7822203459 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.761752181383940 @@ 2 2 -123.626219782257607 @@ 2 3 -123.487825431987986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5620 % Double Excitation Contribution : 5.4380 % ||T1||/||T2|| : 4.1700 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 | | 0.951279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099995 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.089979 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078372 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.059037 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054674 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194486 Printed all double excitations greater than 0.046639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7596 % Double Excitation Contribution : 4.2404 % ||T1||/||T2|| : 4.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.941054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.066536 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.070250 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.044738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2984 % Double Excitation Contribution : 9.7016 % ||T1||/||T2|| : 3.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.932694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.133813 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072013 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.085190 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.062715 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.064803 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.145294 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.071061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062295 ******************************************************************************* -------------------------- 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 0.2000700707 5.4441835631 2 0.3520906045 9.5808727171 3 0.5445859961 14.8189387765 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.830991979885397 @@ 2 2 -123.678971446050767 @@ 2 3 -123.486476054450620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4289 % Double Excitation Contribution (+/-): 0.0561 % / 0.5150 % ||T1||/||T2|| : 13.1947 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 | | 0.810247 | | 2 1 | 2 3 | 64 | | -0.562710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026183 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024813 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017920 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019719 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9886 % Double Excitation Contribution (+/-): 0.0798 % / 0.9316 % ||T1||/||T2|| : 9.8930 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 | | 0.563115 | | 2 1 | 2 3 | 64 | | 0.790349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020942 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026074 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020335 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020791 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021663 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.040451 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028717 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.026772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.0845 % / 1.1430 % ||T1||/||T2|| : 8.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.977009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.037807 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.041211 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028143 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026410 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025198 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025424 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.025761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 ******************************************************************************* -------------------------- 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 0.2693098692 7.3282943227 2 0.4048422683 11.0163185082 3 0.5432366186 14.7822203459 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.761752181383955 @@ 3 2 -123.626219782257706 @@ 3 3 -123.487825431988128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5620 % Double Excitation Contribution : 5.4380 % ||T1||/||T2|| : 4.1700 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 | | 0.951279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099995 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.089979 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078372 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.059037 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054674 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194486 Printed all double excitations greater than 0.046639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7596 % Double Excitation Contribution : 4.2404 % ||T1||/||T2|| : 4.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.941054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.066536 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.070250 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.044738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2984 % Double Excitation Contribution : 9.7016 % ||T1||/||T2|| : 3.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.932694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.133813 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072013 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.085190 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.062715 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.064803 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.145294 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.071061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062295 ******************************************************************************* -------------------------- 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 0.2000700707 5.4441835631 2 0.3520906045 9.5808727171 3 0.5445859961 14.8189387765 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.830991979885397 @@ 3 2 -123.678971446050852 @@ 3 3 -123.486476054450776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4289 % Double Excitation Contribution (+/-): 0.0561 % / 0.5150 % ||T1||/||T2|| : 13.1947 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 | | 0.810247 | | 3 1 | 2 3 | 64 | | -0.562710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026183 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024813 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017920 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019719 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9886 % Double Excitation Contribution (+/-): 0.0798 % / 0.9316 % ||T1||/||T2|| : 9.8930 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 | | 0.563115 | | 3 1 | 2 3 | 64 | | 0.790349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020942 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026074 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020335 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020791 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021663 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.040451 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028717 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.026772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.0845 % / 1.1430 % ||T1||/||T2|| : 8.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.977009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.037807 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.041211 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028143 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026410 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025198 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025424 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.025761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 ******************************************************************************* -------------------------- 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 0.4645576207 12.6412559043 2 0.6100037260 16.5990457564 3 0.6974376280 18.9782432590 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.566504429907923 @@ 4 2 -123.421058324646509 @@ 4 3 -123.333624422562295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0283 % Double Excitation Contribution : 15.9717 % ||T1||/||T2|| : 2.2937 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 | | 0.911820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.187674 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.178198 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.178198 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.152248 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.183334 Printed all double excitations greater than 0.079929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1497 % Double Excitation Contribution : 83.8503 % ||T1||/||T2|| : 0.4389 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 | | 0.126094 | | 3 2 | 1 1 | 49 | | 0.126094 | | 4 1 | 1 3 | 33 | | 0.335619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.534631 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.457581 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.457581 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.242772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.080373 Printed all double excitations greater than 0.183140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5522 % Double Excitation Contribution : 90.4478 % ||T1||/||T2|| : 0.3250 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 | | -0.211759 | | 3 2 | 1 1 | 49 | | 0.211759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.623658 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.623658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.061813 Printed all double excitations greater than 0.190208 ******************************************************************************* -------------------------- 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 0.4646415784 12.6435405092 2 0.5738847522 15.6161984846 3 0.7000837986 19.0502492219 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.566420472218738 @@ 4 2 -123.457177298389695 @@ 4 3 -123.330978252032736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9781 % Double Excitation Contribution (+/-): 0.0693 % / 0.9527 % ||T1||/||T2|| : 9.8414 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 | | 0.988324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.040482 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036370 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.031021 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027570 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.020628 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2085 % Double Excitation Contribution (+/-): 0.3340 % / 88.4575 % ||T1||/||T2|| : 0.3553 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 | | -0.195699 | | 2 3 | 2 1 | 81 | | 0.125307 | | 3 2 | 1 1 | 49 | | 0.195699 | | 3 2 | 2 1 | 50 | | -0.125307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.533044 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.474913 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.474913 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.314161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.066958 Printed all double excitations greater than 0.188459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4301 % Double Excitation Contribution (+/-): 0.3383 % / 43.2316 % ||T1||/||T2|| : 1.1381 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 | | 0.476673 | | 2 3 | 2 1 | 81 | | -0.183879 | | 3 2 | 1 1 | 49 | | 0.476673 | | 3 2 | 2 1 | 50 | | -0.183879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.427697 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.427697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.150240 Printed all double excitations greater than 0.132015 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 : -124.0310620505982939 Iter. 1: Coupled cluster CC3 energy : -124.0405852078165481 Iter. 2: Coupled cluster CC3 energy : -124.0406015257043606 Iter. 3: Coupled cluster CC3 energy : -124.0408805631781632 Iter. 4: Coupled cluster CC3 energy : -124.0409249067942881 Iter. 5: Coupled cluster CC3 energy : -124.0409147950655893 Iter. 6: Coupled cluster CC3 energy : -124.0409156552908883 Iter. 7: Coupled cluster CC3 energy : -124.0409157892801915 Iter. 8: Coupled cluster CC3 energy : -124.0409156974777858 Iter. 9: Coupled cluster CC3 energy : -124.0409157011059733 CC3 energy converged to within 0.10D-07 is -124.040915701106 Final 2-norm of the CC vector function: 4.28070891D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6856254783 Total RSTAR energy: -124.0310620506 Total CC3 energy: -124.0409157011 +--------------------------------------------+ ! 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= 0.485309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2802802403 7.6268133064 2 0.3373694527 9.1802897975 3 0.4828487586 13.1389830843 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.760635460764149 @@ 1 2 -123.703546248430683 @@ 1 3 -123.558066942551463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9823 % Double Excitation Contribution : 5.0177 % ||T1||/||T2|| : 4.3508 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 | | 0.955287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101039 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066960 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.075260 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075625 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194918 Printed all double excitations greater than 0.044800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1069 % Double Excitation Contribution : 4.8931 % ||T1||/||T2|| : 4.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.957812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.092020 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.105739 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059686 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073221 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6075 % Double Excitation Contribution : 6.3925 % ||T1||/||T2|| : 3.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.956957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055681 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.099478 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051973 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.063347 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.056604 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.074863 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.056604 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.074863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193502 Printed all double excitations greater than 0.050567 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= 0.482849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280283 7.626875 2 0.337371 9.180325 3 0.482851 13.139054 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.558064330255490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9823 % Double Excitation Contribution : 5.0177 % ||T1||/||T2|| : 4.3508 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 | | 0.955287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101039 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066960 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.075260 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075625 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194918 Printed all double excitations greater than 0.044800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1069 % Double Excitation Contribution : 4.8931 % ||T1||/||T2|| : 4.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.957812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.092020 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.105739 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059686 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073221 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6075 % Double Excitation Contribution : 6.3925 % ||T1||/||T2|| : 3.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.956957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055680 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.099478 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051973 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.063347 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.056604 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.074863 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.056604 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.074863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193502 Printed all double excitations greater than 0.050567 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= 0.337371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280484 7.632361 2 0.337480 9.183294 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= 0.337480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280484 7.632359 2 0.337480 9.183292 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.703435906507693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0235 % Double Excitation Contribution : 4.9765 % ||T1||/||T2|| : 4.3697 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 | | 0.955546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100366 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066819 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.075071 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075216 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1287 % Double Excitation Contribution : 4.8713 % ||T1||/||T2|| : 4.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.957906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.091699 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.105522 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059591 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073161 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195068 Printed all double excitations greater than 0.044142 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280558 7.634385 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.760357217663454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0378 % Double Excitation Contribution : 4.9622 % ||T1||/||T2|| : 4.3763 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 | | 0.955625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100129 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066762 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.075016 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075073 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194975 Printed all double excitations greater than 0.044552 -------------------------- 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= 0.450726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2577814937 7.0145912677 2 0.3077279562 8.3737036487 3 0.4493336770 12.2269913232 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.783134207389395 @@ 1 2 -123.733187744890216 @@ 1 3 -123.591582024109186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0456 % Double Excitation Contribution (+/-): 0.1210 % / 0.8334 % ||T1||/||T2|| : 10.1873 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 | | 0.954477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036102 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.030288 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025119 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020654 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027625 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020927 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1555 % Double Excitation Contribution (+/-): 0.0607 % / 0.7839 % ||T1||/||T2|| : 10.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044485 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026964 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024629 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029840 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8558 % Double Excitation Contribution (+/-): 0.1126 % / 1.0317 % ||T1||/||T2|| : 9.2949 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 | | -0.204137 | | 1 1 | 3 3 | 113 | | 0.951290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.054777 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.031365 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 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= 0.449334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257782 7.014612 2 0.307728 8.373707 3 0.449334 12.227004 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.591581564375886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0456 % Double Excitation Contribution (+/-): 0.1210 % / 0.8334 % ||T1||/||T2|| : 10.1873 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 | | 0.954477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036102 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.030288 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025119 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020654 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027625 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020927 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1555 % Double Excitation Contribution (+/-): 0.0607 % / 0.7839 % ||T1||/||T2|| : 10.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044486 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026964 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024629 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029840 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8558 % Double Excitation Contribution (+/-): 0.1126 % / 1.0317 % ||T1||/||T2|| : 9.2949 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 | | -0.204137 | | 1 1 | 3 3 | 113 | | 0.951290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.054777 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.031365 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 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= 0.307728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257944 7.019005 2 0.307795 8.375534 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.733120472302019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0521 % Double Excitation Contribution (+/-): 0.1201 % / 0.8278 % ||T1||/||T2|| : 10.2224 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 | | 0.954455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.035935 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.030177 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025064 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020624 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027598 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020798 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1594 % Double Excitation Contribution (+/-): 0.0602 % / 0.7804 % ||T1||/||T2|| : 10.8611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044343 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026936 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024561 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029808 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018337 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257996 7.020426 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.782919791584462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0538 % Double Excitation Contribution (+/-): 0.1198 % / 0.8264 % ||T1||/||T2|| : 10.2317 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 | | 0.954461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.035897 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.030146 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025049 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020615 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027595 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020767 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019454 ******************************************************************************* -------------------------- 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= 0.543237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2676257017 7.2824657945 2 0.4034134139 10.9774374020 3 0.5394072256 14.6780172614 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.773289999366753 @@ 2 2 -123.637502287172097 @@ 2 3 -123.501508475506199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8524 % Double Excitation Contribution : 6.1476 % ||T1||/||T2|| : 3.9072 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 | | 0.947871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110516 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093650 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082275 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.063181 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054991 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1089 % Double Excitation Contribution : 4.8911 % ||T1||/||T2|| : 4.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.938352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076909 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077036 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.047371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5790 % Double Excitation Contribution : 13.4210 % ||T1||/||T2|| : 2.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.912631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.081303 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.162435 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080534 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.095984 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.077347 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.173102 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.076900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.186096 Printed all double excitations greater than 0.073269 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= 0.539407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267630 7.282574 2 0.403418 10.977555 3 0.539414 14.678209 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.501501421485159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8524 % Double Excitation Contribution : 6.1476 % ||T1||/||T2|| : 3.9072 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 | | 0.947871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110516 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093652 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082274 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.063181 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054992 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1089 % Double Excitation Contribution : 4.8911 % ||T1||/||T2|| : 4.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.938353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076908 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077035 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.047371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5790 % Double Excitation Contribution : 13.4210 % ||T1||/||T2|| : 2.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.912632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.081304 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.162434 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080534 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.095984 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.077347 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.173101 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.076900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.186096 Printed all double excitations greater than 0.073269 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= 0.403418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267785 7.286790 2 0.403582 10.982018 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= 0.403582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267784 7.286786 2 0.403582 10.982014 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.637334116858028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8880 % Double Excitation Contribution : 6.1120 % ||T1||/||T2|| : 3.9193 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 | | 0.948064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109921 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093451 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082096 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.062978 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054987 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193792 Printed all double excitations greater than 0.049445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1406 % Double Excitation Contribution : 4.8594 % ||T1||/||T2|| : 4.4248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.938524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076241 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.076686 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.047250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044088 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267927 7.290668 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267927 7.290665 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.772988692412667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9183 % Double Excitation Contribution : 6.0817 % ||T1||/||T2|| : 3.9297 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 | | 0.948239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109423 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093276 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081939 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.062806 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054978 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193823 Printed all double excitations greater than 0.049322 ******************************************************************************* -------------------------- 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= 0.544586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1999598622 5.4411846361 2 0.3511275855 9.5546676358 3 0.5431031466 14.7785883878 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.840955838933951 @@ 2 2 -123.689788115605054 @@ 2 3 -123.497812554503284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3477 % Double Excitation Contribution (+/-): 0.0654 % / 0.5869 % ||T1||/||T2|| : 12.3411 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 | | 0.812329 | | 2 1 | 2 3 | 64 | | -0.559004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029037 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025802 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018952 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021225 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8345 % Double Excitation Contribution (+/-): 0.0976 % / 1.0679 % ||T1||/||T2|| : 9.2086 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 | | 0.559742 | | 2 1 | 2 3 | 64 | | 0.791758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022413 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027325 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021861 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021859 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044840 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029816 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.028352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.1031 % / 1.4390 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.975776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026373 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040395 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044689 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028985 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028142 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025814 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025871 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034388 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 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= 0.543103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199961 5.441204 2 0.351128 9.554680 3 0.543104 14.778604 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.497811978871013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3477 % Double Excitation Contribution (+/-): 0.0654 % / 0.5869 % ||T1||/||T2|| : 12.3411 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 | | 0.812329 | | 2 1 | 2 3 | 64 | | -0.559003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029037 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025802 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018952 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021225 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8345 % Double Excitation Contribution (+/-): 0.0976 % / 1.0679 % ||T1||/||T2|| : 9.2086 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 | | 0.559740 | | 2 1 | 2 3 | 64 | | 0.791759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022413 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027325 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021861 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021859 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044840 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029816 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.028352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.1031 % / 1.4390 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.975776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026373 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040395 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044689 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028985 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028142 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025814 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025871 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034388 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 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= 0.351128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200106 5.445166 2 0.351297 9.559265 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= 0.351297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200106 5.445164 2 0.351296 9.559264 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.689619213180592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3523 % Double Excitation Contribution (+/-): 0.0649 % / 0.5828 % ||T1||/||T2|| : 12.3848 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 | | 0.812284 | | 2 1 | 2 3 | 64 | | -0.559137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028842 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025724 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018902 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021140 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.0966 % / 1.0590 % ||T1||/||T2|| : 9.2487 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 | | 0.559793 | | 2 1 | 2 3 | 64 | | 0.791798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022207 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027186 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021763 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021841 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044608 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029756 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.028277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200210 5.447992 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200210 5.447991 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 -123.840705710504892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.0646 % / 0.5804 % ||T1||/||T2|| : 12.4111 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 | | 0.812320 | | 2 1 | 2 3 | 64 | | -0.559127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028729 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025675 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018874 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021091 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016063 ******************************************************************************* -------------------------- 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= 0.543237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2676257017 7.2824657945 2 0.4034134139 10.9774374020 3 0.5394072256 14.6780172614 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.773289999366753 @@ 3 2 -123.637502287172140 @@ 3 3 -123.501508475506100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8524 % Double Excitation Contribution : 6.1476 % ||T1||/||T2|| : 3.9072 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 | | 0.947871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110516 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093650 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082275 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.063181 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054991 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1089 % Double Excitation Contribution : 4.8911 % ||T1||/||T2|| : 4.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.938352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076909 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077036 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.047371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5790 % Double Excitation Contribution : 13.4210 % ||T1||/||T2|| : 2.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.912631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.081303 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.162435 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080534 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.095984 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.077347 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.173102 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.076900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.186096 Printed all double excitations greater than 0.073269 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= 0.539407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267630 7.282574 2 0.403418 10.977555 3 0.539414 14.678209 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.501501421485074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8524 % Double Excitation Contribution : 6.1476 % ||T1||/||T2|| : 3.9072 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 | | 0.947871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110516 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093652 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082274 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.063181 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054992 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1089 % Double Excitation Contribution : 4.8911 % ||T1||/||T2|| : 4.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.938353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076908 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077035 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.047371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5790 % Double Excitation Contribution : 13.4210 % ||T1||/||T2|| : 2.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.912632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.081304 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.162434 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080534 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.095984 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.077347 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.173101 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.076900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.186096 Printed all double excitations greater than 0.073269 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= 0.403418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267785 7.286790 2 0.403582 10.982018 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= 0.403582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267784 7.286786 2 0.403582 10.982014 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.637334116858071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8880 % Double Excitation Contribution : 6.1120 % ||T1||/||T2|| : 3.9193 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 | | 0.948064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109921 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093451 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082096 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.062978 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054987 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193792 Printed all double excitations greater than 0.049445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1406 % Double Excitation Contribution : 4.8594 % ||T1||/||T2|| : 4.4248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.938524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076241 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.076686 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.047250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044088 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267927 7.290668 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267927 7.290665 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.772988692412667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9183 % Double Excitation Contribution : 6.0817 % ||T1||/||T2|| : 3.9297 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 | | 0.948239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109423 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093276 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081939 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.062806 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054978 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193823 Printed all double excitations greater than 0.049322 ******************************************************************************* -------------------------- 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= 0.544586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1999598622 5.4411846361 2 0.3511275855 9.5546676358 3 0.5431031466 14.7785883878 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.840955838933965 @@ 3 2 -123.689788115605083 @@ 3 3 -123.497812554503170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3477 % Double Excitation Contribution (+/-): 0.0654 % / 0.5869 % ||T1||/||T2|| : 12.3411 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 | | 0.812329 | | 3 1 | 2 3 | 64 | | -0.559004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029037 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025802 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018952 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021225 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8345 % Double Excitation Contribution (+/-): 0.0976 % / 1.0679 % ||T1||/||T2|| : 9.2086 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 | | 0.559742 | | 3 1 | 2 3 | 64 | | 0.791758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022413 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027325 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021861 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021859 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044840 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029816 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.028352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.1031 % / 1.4390 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.975776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026373 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040395 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044689 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028985 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028142 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025814 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025871 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034388 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 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= 0.543103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199961 5.441204 2 0.351128 9.554680 3 0.543104 14.778604 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.497811978870899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3477 % Double Excitation Contribution (+/-): 0.0654 % / 0.5869 % ||T1||/||T2|| : 12.3411 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 | | 0.812329 | | 3 1 | 2 3 | 64 | | -0.559003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029037 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025802 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018952 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021225 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8345 % Double Excitation Contribution (+/-): 0.0976 % / 1.0679 % ||T1||/||T2|| : 9.2086 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 | | 0.559740 | | 3 1 | 2 3 | 64 | | 0.791759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022413 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027325 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021861 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021859 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044840 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029816 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.028352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4579 % Double Excitation Contribution (+/-): 0.1031 % / 1.4390 % ||T1||/||T2|| : 7.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.975776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026373 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040395 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044689 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028985 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028142 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025814 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025871 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034388 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024837 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= 0.351128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200106 5.445166 2 0.351297 9.559265 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= 0.351297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200106 5.445164 2 0.351296 9.559264 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.689619213180620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3523 % Double Excitation Contribution (+/-): 0.0649 % / 0.5828 % ||T1||/||T2|| : 12.3848 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 | | 0.812284 | | 3 1 | 2 3 | 64 | | -0.559137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028842 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025724 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018902 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021140 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.0966 % / 1.0590 % ||T1||/||T2|| : 9.2487 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 | | 0.559793 | | 3 1 | 2 3 | 64 | | 0.791798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022207 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027186 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021763 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021841 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044608 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029756 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.028277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200210 5.447992 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200210 5.447991 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 -123.840705710504906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.0646 % / 0.5804 % ||T1||/||T2|| : 12.4111 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 | | 0.812320 | | 3 1 | 2 3 | 64 | | -0.559127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028729 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025675 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018874 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021091 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016063 ******************************************************************************* -------------------------- 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= 0.697438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4572381195 12.4420821446 2 0.5759334401 15.6719461168 3 0.6621637460 18.0183921022 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.583677581624613 @@ 4 2 -123.464982261046515 @@ 4 3 -123.378751955110630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8080 % Double Excitation Contribution : 24.1920 % ||T1||/||T2|| : 1.7702 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 | | 0.864880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.248960 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.228580 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.228580 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.184285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.174136 Printed all double excitations greater than 0.098371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1152 % Double Excitation Contribution : 78.8848 % ||T1||/||T2|| : 0.5174 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 | | 0.097235 | | 3 2 | 1 1 | 49 | | 0.097235 | | 4 1 | 1 3 | 33 | | 0.426478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.526527 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.434695 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.434695 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.220790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.091903 Printed all double excitations greater than 0.177634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4392 % Double Excitation Contribution : 96.5608 % ||T1||/||T2|| : 0.1887 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 | | -0.129484 | | 3 2 | 1 1 | 49 | | 0.129484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.644521 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.644521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.037090 Printed all double excitations greater than 0.196531 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= 0.662164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457345 12.444988 2 0.576289 15.681612 3 0.662562 18.029233 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= 0.662562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457344 12.444957 2 0.576285 15.681506 3 0.662558 18.029113 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.378357953081277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9173 % Double Excitation Contribution : 24.0827 % ||T1||/||T2|| : 1.7755 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 | | 0.865520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.248121 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.228005 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.228005 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.183999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.174261 Printed all double excitations greater than 0.098148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0418 % Double Excitation Contribution : 78.9582 % ||T1||/||T2|| : 0.5162 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 | | 0.097410 | | 3 2 | 1 1 | 49 | | 0.097410 | | 4 1 | 1 3 | 33 | | 0.425483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.526432 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.435108 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.435108 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.221229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.091743 Printed all double excitations greater than 0.177717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4618 % Double Excitation Contribution : 96.5382 % ||T1||/||T2|| : 0.1894 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 | | -0.129906 | | 3 2 | 1 1 | 49 | | 0.129906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.644408 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.644408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.037212 Printed all double excitations greater than 0.196508 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= 0.576285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457593 12.451738 2 0.577114 15.704070 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= 0.577114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457591 12.451677 2 0.577106 15.703861 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.463809394838975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1707 % Double Excitation Contribution : 23.8293 % ||T1||/||T2|| : 1.7879 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 | | 0.867002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.246168 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.226661 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.226661 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.183332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.174552 Printed all double excitations greater than 0.097631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8789 % Double Excitation Contribution : 79.1211 % ||T1||/||T2|| : 0.5137 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 | | 0.097888 | | 3 2 | 1 1 | 49 | | 0.097888 | | 4 1 | 1 3 | 33 | | 0.423186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.526094 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.435996 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.435996 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.222594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.091387 Printed all double excitations greater than 0.177900 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457910 12.460372 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457909 12.460350 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 -123.583006247085621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4957 % Double Excitation Contribution : 23.5043 % ||T1||/||T2|| : 1.8040 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 | | 0.868897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.243699 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.224906 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.224906 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.182465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.174924 Printed all double excitations greater than 0.096963 ******************************************************************************* -------------------------- 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= 0.700084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4636275327 12.6159469226 2 0.5331800347 14.5085667779 3 0.6677321038 18.1699148258 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.577288168406639 @@ 4 2 -123.507735666385031 @@ 4 3 -123.373183597305982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.0843 % / 1.1028 % ||T1||/||T2|| : 9.1234 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 | | 0.987553 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.022131 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.022131 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044420 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037803 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.032430 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029385 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2500 % Double Excitation Contribution (+/-): 0.4059 % / 92.3440 % ||T1||/||T2|| : 0.2796 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 | | -0.156853 | | 2 3 | 2 1 | 81 | | 0.100898 | | 3 2 | 1 1 | 49 | | 0.156853 | | 3 2 | 2 1 | 50 | | -0.100898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.550321 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.479001 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.479001 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.318785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.053852 Printed all double excitations greater than 0.192614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9851 % Double Excitation Contribution (+/-): 0.3559 % / 77.6590 % ||T1||/||T2|| : 0.5309 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 | | 0.305549 | | 3 2 | 1 1 | 49 | | 0.305549 | | 4 1 | 1 3 | 33 | | 0.104607 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.576244 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.576244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.093776 Printed all double excitations greater than 0.176652 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= 0.667732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463637 12.616210 2 0.533572 14.519220 3 0.668085 18.179526 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= 0.668085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463637 12.616207 2 0.533568 14.519113 3 0.668082 18.179445 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.372833379064915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8133 % Double Excitation Contribution (+/-): 0.0843 % / 1.1024 % ||T1||/||T2|| : 9.1251 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 | | 0.987554 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.022096 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.022096 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044417 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037800 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.032429 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029384 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2693 % Double Excitation Contribution (+/-): 0.4049 % / 92.3258 % ||T1||/||T2|| : 0.2800 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 | | -0.157051 | | 2 3 | 2 1 | 81 | | 0.101062 | | 3 2 | 1 1 | 49 | | 0.157051 | | 3 2 | 2 1 | 50 | | -0.101062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.549930 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.479081 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.479081 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.318999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.053923 Printed all double excitations greater than 0.192594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1584 % Double Excitation Contribution (+/-): 0.3554 % / 77.4861 % ||T1||/||T2|| : 0.5335 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 | | 0.306796 | | 3 2 | 1 1 | 49 | | 0.306796 | | 4 1 | 1 3 | 33 | | 0.104294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.575558 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.575558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.094145 Printed all double excitations greater than 0.176456 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= 0.533568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463760 12.619538 2 0.535102 14.560877 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= 0.535102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463759 12.619528 2 0.535087 14.560453 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.505828887040607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8216 % Double Excitation Contribution (+/-): 0.0836 % / 1.0948 % ||T1||/||T2|| : 9.1575 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 | | 0.987596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.022010 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.022010 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044170 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037703 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.032354 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029287 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3565 % Double Excitation Contribution (+/-): 0.4015 % / 92.2420 % ||T1||/||T2|| : 0.2818 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 | | -0.157920 | | 2 3 | 2 1 | 81 | | 0.101810 | | 3 2 | 1 1 | 49 | | 0.157920 | | 3 2 | 2 1 | 50 | | -0.101810 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.548446 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.479299 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.479299 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.319858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.054246 Printed all double excitations greater than 0.192503 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463811 12.620942 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.577104615859227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8245 % Double Excitation Contribution (+/-): 0.0833 % / 1.0922 % ||T1||/||T2|| : 9.1691 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 | | 0.987610 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.021966 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.021966 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044092 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037672 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.032328 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029255 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021684 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.6856254783 Total MP2 energy: -124.0215884091 Total CC2 energy: -124.0236123301 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2831474 | 7.70483 | 62143.670 | 97.31 | | ^1A1 | 2 | 0.3413012 | 9.28728 | 74906.945 | 97.64 | | ^1A1 | 3 | 0.4873440 | 13.26131 | 106959.651 | 97.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2580123 | 7.02087 | 56627.148 | 99.48 | | ^3A1 | 2 | 0.3066977 | 8.34567 | 67312.354 | 99.58 | | ^3A1 | 3 | 0.4504635 | 12.25774 | 98865.313 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2713310 | 7.38329 | 59550.266 | 96.70 | | ^1B1 | 2 | 0.4052918 | 11.02855 | 88951.262 | 97.53 | | ^1B1 | 3 | 0.5502875 | 14.97408 | 120774.138 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1981789 | 5.39272 | 43495.230 | 99.67 | | ^3B1 | 2 | 0.3524737 | 9.59130 | 77359.028 | 99.43 | | ^3B1 | 3 | 0.5467615 | 14.87814 | 120000.284 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2713310 | 7.38329 | 59550.266 | 96.70 | | ^1B2 | 2 | 0.4052918 | 11.02855 | 88951.262 | 97.53 | | ^1B2 | 3 | 0.5502875 | 14.97408 | 120774.138 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1981789 | 5.39272 | 43495.230 | 99.67 | | ^3B2 | 2 | 0.3524737 | 9.59130 | 77359.028 | 99.43 | | ^3B2 | 3 | 0.5467615 | 14.87814 | 120000.284 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4793554 | 13.04392 | 105206.354 | 96.07 | | ^1A2 | 2 | 0.7389474 | 20.10778 | 162180.206 | 95.89 | | ^1A2 | 3 | 0.7394492 | 20.12144 | 162290.348 | 95.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4664493 | 12.69273 | 102373.796 | 99.53 | | ^3A2 | 2 | 0.7238188 | 19.69611 | 158859.854 | 98.69 | | ^3A2 | 3 | 0.7377495 | 20.07518 | 161917.290 | 98.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7404649337 2 ^1A1 -123.6823111732 3 ^1A1 -123.5362682994 1 ^3A1 -123.7656000555 2 ^3A1 -123.7169146738 3 ^3A1 -123.5731488142 1 ^1B1 -123.7522813525 2 ^1B1 -123.6183205562 3 ^1B1 -123.4733248607 1 ^3B1 -123.8254334792 2 ^3B1 -123.6711386592 3 ^3B1 -123.4768508008 1 ^1B2 -123.7522813525 2 ^1B2 -123.6183205562 3 ^1B2 -123.4733248607 1 ^3B2 -123.8254334792 2 ^3B2 -123.6711386592 3 ^3B2 -123.4768508008 1 ^1A2 -123.5442569040 2 ^1A2 -123.2846649318 3 ^1A2 -123.2841630898 1 ^3A2 -123.5571629894 2 ^3A2 -123.2997935699 3 ^3A2 -123.2858628683 Total SCF energy: -123.6856254783 Total RSTAR energy: -124.0236123301 Total CCSD energy: -124.0310620506 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2826131 | 7.69029 | 62026.396 | 95.71 | | ^1A1 | 2 | 0.3387017 | 9.21654 | 74336.426 | 95.55 | | ^1A1 | 3 | 0.4853093 | 13.20594 | 106513.068 | 94.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2594474 | 7.05992 | 56942.111 | 99.18 | | ^3A1 | 2 | 0.3079728 | 8.38037 | 67592.215 | 99.25 | | ^3A1 | 3 | 0.4507263 | 12.26489 | 98922.988 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2693099 | 7.32829 | 59106.684 | 94.56 | | ^1B1 | 2 | 0.4048423 | 11.01632 | 88852.607 | 95.76 | | ^1B1 | 3 | 0.5432366 | 14.78222 | 119226.656 | 90.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2000701 | 5.44418 | 43910.305 | 99.43 | | ^3B1 | 2 | 0.3520906 | 9.58087 | 77274.955 | 98.99 | | ^3B1 | 3 | 0.5445860 | 14.81894 | 119522.810 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2693099 | 7.32829 | 59106.684 | 94.56 | | ^1B2 | 2 | 0.4048423 | 11.01632 | 88852.607 | 95.76 | | ^1B2 | 3 | 0.5432366 | 14.78222 | 119226.656 | 90.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2000701 | 5.44418 | 43910.305 | 99.43 | | ^3B2 | 2 | 0.3520906 | 9.58087 | 77274.955 | 98.99 | | ^3B2 | 3 | 0.5445860 | 14.81894 | 119522.810 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4645576 | 12.64126 | 101958.612 | 84.03 | | ^1A2 | 2 | 0.6100037 | 16.59905 | 133880.342 | 16.15 | | ^1A2 | 3 | 0.6974376 | 18.97824 | 153069.865 | 9.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4646416 | 12.64354 | 101977.038 | 98.98 | | ^3A2 | 2 | 0.5738848 | 15.61620 | 125953.143 | 11.21 | | ^3A2 | 3 | 0.7000838 | 19.05025 | 153650.632 | 56.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7484489953 2 ^1A1 -123.6923603713 3 ^1A1 -123.5457527996 1 ^3A1 -123.7716147003 2 ^3A1 -123.7230892580 3 ^3A1 -123.5803357505 1 ^1B1 -123.7617521814 2 ^1B1 -123.6262197823 3 ^1B1 -123.4878254320 1 ^3B1 -123.8309919799 2 ^3B1 -123.6789714461 3 ^3B1 -123.4864760545 1 ^1B2 -123.7617521814 2 ^1B2 -123.6262197823 3 ^1B2 -123.4878254320 1 ^3B2 -123.8309919799 2 ^3B2 -123.6789714461 3 ^3B2 -123.4864760545 1 ^1A2 -123.5665044299 2 ^1A2 -123.4210583246 3 ^1A2 -123.3336244226 1 ^3A2 -123.5664204722 2 ^3A2 -123.4571772984 3 ^3A2 -123.3309782520 Total SCF energy: -123.6856254783 Total RSTAR energy: -124.0310620506 Total CC3 energy: -124.0409157011 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2805585 | 7.63438 | 61575.469 | 95.04 | | ^1A1 | 2 | 0.3374798 | 9.18329 | 74068.253 | 95.13 | | ^1A1 | 3 | 0.4828514 | 13.13905 | 105973.626 | 93.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2579959 | 7.02043 | 56623.557 | 99.05 | | ^3A1 | 2 | 0.3077952 | 8.37553 | 67553.244 | 99.16 | | ^3A1 | 3 | 0.4493341 | 12.22700 | 98617.443 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2679270 | 7.29066 | 58803.181 | 93.92 | | ^1B1 | 2 | 0.4035816 | 10.98201 | 88575.919 | 95.14 | | ^1B1 | 3 | 0.5394143 | 14.67821 | 118387.749 | 86.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2002100 | 5.44799 | 43941.013 | 99.35 | | ^3B1 | 2 | 0.3512965 | 9.55926 | 77100.666 | 98.84 | | ^3B1 | 3 | 0.5431037 | 14.77860 | 119197.488 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2679270 | 7.29066 | 58803.181 | 93.92 | | ^1B2 | 2 | 0.4035816 | 10.98201 | 88575.919 | 95.14 | | ^1B2 | 3 | 0.5394143 | 14.67821 | 118387.749 | 86.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2002100 | 5.44799 | 43941.013 | 99.35 | | ^3B2 | 2 | 0.3512965 | 9.55926 | 77100.666 | 98.84 | | ^3B2 | 3 | 0.5431037 | 14.77860 | 119197.488 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4579095 | 12.46035 | 100499.508 | 76.50 | | ^1A2 | 2 | 0.5771063 | 15.70386 | 126660.193 | 20.88 | | ^1A2 | 3 | 0.6625577 | 18.02911 | 145414.616 | 3.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4638111 | 12.62094 | 101794.766 | 98.82 | | ^3A2 | 2 | 0.5350868 | 14.56045 | 117437.980 | 7.36 | | ^3A2 | 3 | 0.6680823 | 18.17944 | 146627.120 | 22.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7603572177 2 ^1A1 -123.7034359065 3 ^1A1 -123.5580643303 1 ^3A1 -123.7829197916 2 ^3A1 -123.7331204723 3 ^3A1 -123.5915815644 1 ^1B1 -123.7729886924 2 ^1B1 -123.6373341169 3 ^1B1 -123.5015014215 1 ^3B1 -123.8407057105 2 ^3B1 -123.6896192132 3 ^3B1 -123.4978119789 1 ^1B2 -123.7729886924 2 ^1B2 -123.6373341169 3 ^1B2 -123.5015014215 1 ^3B2 -123.8407057105 2 ^3B2 -123.6896192132 3 ^3B2 -123.4978119789 1 ^1A2 -123.5830062471 2 ^1A2 -123.4638093948 3 ^1A2 -123.3783579531 1 ^3A2 -123.5771046159 2 ^3A2 -123.5058288870 3 ^3A2 -123.3728333791 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 31799.396 7991.975 Date and time (Linux) : Wed Jan 22 13:56:10 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 50 minutes 7 seconds Total wall time used in DALTON: 2 hours 13 minutes 14 seconds Date and time (Linux) : Wed Jan 22 13:56:10 2020 Host name : nazare053.cluster