************************************************************************ *************** 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 11:24:21 2020 Host name : nazare089.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 1.400 ******************************************************************* *********** 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 0.51363560 Isotope 1 5 : 0.00000000 0.00000000 -0.88636440 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 -0.8863644034 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.825626 0.000000 1.000000 0.000000 IC 3.825626 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 132103.61 MHz ( 4.406502 cm-1) @ Nuclear repulsion energy : 32.142857142857 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 0.19089835 0.48521518 1.61850363 Time used in DERHAM is 0.14 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 4.68 seconds Total CPU time used in HERMIT: 5.02 seconds Total wall time used in HERMIT: 1.27 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 -26.391464 -7.826196 -1.788232 -0.746174 -0.325980 -0.107055 Huckel EWMO eigenvalues for symmetry : 2 -0.838697 -0.201203 Huckel EWMO eigenvalues for symmetry : 3 -0.838697 -0.201203 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 11:24:23 2020 Host name : nazare089.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 1.22 seconds WALL time used in FORMSUP is 0.64 seconds @ 1 -122.343458829 5.09D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.970892 @ MULPOP B -0.65; F 0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.028969942 1.48D+00 -6.86D-01 5 1 1 0 Virial theorem: -V/T = 1.938950 @ MULPOP B -0.21; F 0.21; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.085441072 3.16D-01 -5.65D-02 5 1 1 0 Virial theorem: -V/T = 1.957902 @ MULPOP B -0.19; F 0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.090962831 8.52D-02 -5.52D-03 5 1 1 0 Virial theorem: -V/T = 1.954893 @ MULPOP B -0.10; F 0.10; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.091574036 1.88D-02 -6.11D-04 5 1 1 0 Virial theorem: -V/T = 1.955463 @ MULPOP B -0.08; F 0.08; ----------------------------------------------------------------------------- @ 6 -123.091639462 4.14D-03 -6.54D-05 5 1 1 0 Virial theorem: -V/T = 1.955416 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 7 -123.091642644 6.70D-04 -3.18D-06 5 1 1 0 Virial theorem: -V/T = 1.955436 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 8 -123.091642719 9.06D-05 -7.51D-08 5 1 1 0 Virial theorem: -V/T = 1.955432 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 9 -123.091642720 1.07D-05 -1.09D-09 5 1 1 0 Virial theorem: -V/T = 1.955432 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 10 -123.091642720 1.20D-06 -1.18D-11 5 1 1 0 Virial theorem: -V/T = 1.955432 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 11 -123.091642720 3.25D-07 -1.14D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -123.091642720173 3.25D-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 -26.47057516 -7.68169509 -1.94643874 -0.99861440 -0.35161159 0.09936747 0.17012567 0.35217883 0.37824875 0.45903055 0.57393617 0.64789251 0.94748228 1.03996354 1.19861219 1.21959614 1.32703807 1.39871123 1.65114010 2.03867737 2.12019355 2.41332724 2.43823843 2.84087153 2.87148176 2 B1 -1.04254438 0.11354348 0.32408963 0.43451717 0.64756631 0.85076394 1.23097091 1.25344686 1.45003665 1.66284346 2.14841473 2.64525359 3.34956406 3.42033839 3.88795149 3.94366889 4.02093696 4.66511201 5.17088986 5.30918808 6.03151314 3 B2 -1.04254438 0.11354348 0.32408963 0.43451717 0.64756631 0.85076394 1.23097091 1.25344686 1.45003665 1.66284346 2.14841473 2.64525359 3.34956406 3.42033839 3.88795149 3.94366889 4.02093696 4.66511201 5.17088986 5.30918808 6.03151314 4 A2 0.37824875 1.03996354 1.19861219 2.12019355 2.41332724 3.42356721 3.69758823 4.09471490 5.03799784 5.60759231 7.07895496 11.79709961 12.61325824 15.10297788 16.21853642 31.54559661 E(LUMO) : 0.09936747 au (symmetry 1) - E(HOMO) : -0.35161159 au (symmetry 1) ------------------------------------------ gap : 0.45097906 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.622 0.989 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.091642720173 @ Nuclear repulsion: 32.142857142857 @ Electronic energy: -155.234499863030 @ Final gradient norm: 0.000000324893 Date and time (Linux) : Wed Jan 22 11:24:24 2020 Host name : nazare089.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 0.0004 0.9891 -0.0659 0.0314 0.0018 -0.1119 0.0909 2 B :s 0.0012 0.0107 0.6591 -0.5819 0.6596 -0.6275 0.6534 3 B :s -0.0060 -0.0467 -0.2401 -0.0323 -0.1147 -3.4031 3.4120 4 B :s 0.0003 -0.0000 -0.3884 0.3990 0.0758 3.5514 -6.5630 5 B :s -0.0004 -0.0036 -0.1928 0.1993 0.3773 6.1074 -6.1286 6 B :pz 0.0012 0.1490 0.8130 -0.9191 -0.6977 0.2052 -0.2131 7 B :pz -0.0043 -0.1122 -0.3066 0.1379 0.0758 0.4805 0.1932 8 B :pz -0.0007 -0.0700 -0.4036 0.4395 0.1679 -2.1238 -3.0474 9 B :pz -0.0003 -0.0381 -0.2057 0.2387 0.1009 1.0274 1.5123 10 B :dxx 0.0002 -0.0001 -0.0035 0.0064 0.0076 0.1491 -0.1419 11 B :dyy 0.0002 -0.0001 -0.0035 0.0064 0.0076 0.1491 -0.1419 12 B :dzz -0.0001 0.0084 0.0251 -0.0359 -0.0047 0.1455 -0.1396 13 B :dxx 0.0001 -0.0032 0.0048 -0.0120 -0.0339 -1.1533 1.3904 14 B :dyy 0.0001 -0.0032 0.0048 -0.0120 -0.0339 -1.1533 1.3904 15 B :dzz 0.0001 -0.0236 0.0052 -0.0182 -0.0567 -1.0531 1.2378 16 B :dxx -0.0000 -0.0003 0.0007 -0.0055 -0.0215 -1.1714 1.3396 17 B :dyy -0.0000 -0.0003 0.0007 -0.0055 -0.0215 -1.1714 1.3396 18 B :dzz 0.0000 -0.0001 0.0048 -0.0118 -0.0501 -1.1783 1.3442 19 B :fxxz 0.0001 0.0048 0.0078 -0.0036 -0.0031 0.0089 0.0297 20 B :fyyz 0.0001 0.0048 0.0078 -0.0036 -0.0031 0.0089 0.0297 21 B :fzzz 0.0001 0.0065 0.0158 -0.0136 -0.0059 0.0132 0.0328 22 B :fxxz 0.0001 -0.0006 0.0052 -0.0063 -0.0077 0.1982 0.2412 23 B :fyyz 0.0001 -0.0006 0.0052 -0.0063 -0.0077 0.1982 0.2412 24 B :fzzz 0.0001 -0.0020 0.0072 -0.0084 -0.0105 0.2161 0.2576 25 B :g500 0.0000 0.0000 0.0000 0.0006 0.0017 0.0485 -0.0551 26 B :g500 0.0000 0.0001 0.0001 0.0012 0.0034 0.0969 -0.1102 27 B :g500 -0.0000 0.0014 -0.0000 -0.0014 0.0036 0.0911 -0.1003 28 B :g500 0.0000 0.0000 0.0000 0.0006 0.0017 0.0485 -0.0551 29 B :g500 -0.0000 0.0014 -0.0000 -0.0014 0.0036 0.0911 -0.1003 30 B :g500 -0.0001 0.0015 0.0013 -0.0030 0.0014 0.0444 -0.0432 31 F :s 1.0020 -0.0038 -0.0088 -0.0037 -0.0009 0.0075 0.0041 32 F :s 0.0120 0.0525 0.9685 0.1599 -0.1661 -0.0652 -0.0738 33 F :s 0.0010 0.0058 0.0009 0.0020 -0.0168 -0.1026 -0.1489 34 F :s 0.0016 -0.0145 -0.0202 0.2335 -0.0025 -0.1693 -0.0071 35 F :s -0.0061 0.0048 -0.1426 0.1781 0.1827 0.6306 2.3065 36 F :pz -0.0080 -0.0497 -0.2603 1.0477 0.0409 -0.1242 -0.0212 37 F :pz 0.0036 0.0141 0.0319 0.0024 -0.0069 0.0278 0.0473 38 F :pz -0.0015 -0.0214 -0.0968 -0.1922 0.0039 -0.0708 -0.3456 39 F :pz 0.0021 0.0074 0.0465 -0.1042 -0.0761 -0.1550 -0.6382 45 F :dzz -0.0004 0.0107 0.0129 -0.0177 -0.0109 -0.0087 -0.0176 46 F :dxx 0.0004 0.0064 0.0138 0.0112 -0.0100 -0.0908 -0.1291 47 F :dyy 0.0004 0.0064 0.0138 0.0112 -0.0100 -0.0908 -0.1291 48 F :dzz 0.0010 0.0091 0.0415 0.0108 -0.0210 -0.0640 -0.0325 52 F :fxxz 0.0003 0.0045 0.0115 0.0054 -0.0044 0.0081 0.0188 53 F :fyyz 0.0003 0.0045 0.0115 0.0054 -0.0044 0.0081 0.0188 54 F :fzzz 0.0002 0.0025 0.0056 0.0105 -0.0007 0.0048 0.0041 Orbital 8 9 10 11 12 13 14 1 B :s -0.0669 0.0000 0.2239 -0.1845 -0.2000 -0.2782 0.0000 2 B :s -0.0647 0.0000 0.7860 -0.4288 -0.9691 -1.7123 0.0000 3 B :s 0.0738 -0.0000 8.0436 -7.8537 -8.4627 -5.8322 0.0000 4 B :s 18.6078 -0.0000 -1.5905 23.7089 -12.4943 36.3261 -0.0000 5 B :s 2.9305 0.0000 -7.4686 7.2913 0.1403 4.8532 0.0000 6 B :pz -0.0196 0.0000 0.1765 -0.6116 -0.2602 0.1063 0.0000 7 B :pz 5.1702 -0.0000 0.4611 0.2892 -7.4089 8.0656 -0.0000 8 B :pz -2.1577 0.0000 7.6923 8.7085 8.9366 -7.7327 0.0000 9 B :pz 0.3037 -0.0000 -1.1509 -1.1384 0.4271 0.6565 -0.0000 10 B :dxx 0.0883 -0.1353 -0.3135 0.3419 0.1665 0.3989 -0.3019 11 B :dyy 0.0883 0.1353 -0.3135 0.3419 0.1665 0.3989 0.3019 12 B :dzz 0.1920 0.0000 -0.2432 0.3036 0.3858 0.3111 0.0000 13 B :dxx -1.2838 0.7580 2.1860 -3.3406 -0.4938 -3.4384 2.1664 14 B :dyy -1.2838 -0.7580 2.1860 -3.3406 -0.4938 -3.4384 -2.1664 15 B :dzz 0.2012 -0.0000 2.5208 -2.7405 -3.1028 -0.8080 -0.0000 16 B :dxx -1.5849 -0.6623 1.6419 -2.5720 0.0761 -2.3317 -0.5283 17 B :dyy -1.5849 0.6623 1.6419 -2.5720 0.0761 -2.3317 0.5283 18 B :dzz -0.2183 -0.0000 2.7685 -2.2044 2.0023 -1.3672 -0.0000 19 B :fxxz -0.0422 -0.0025 -0.0490 -0.0811 0.0205 0.0055 -0.0043 20 B :fyyz -0.0422 0.0025 -0.0490 -0.0811 0.0205 0.0055 0.0043 21 B :fzzz 0.0250 -0.0000 -0.0236 -0.0823 0.0329 0.0857 -0.0000 22 B :fxxz 0.8979 -0.0265 -0.3376 -0.4862 -1.6841 2.0373 0.2422 23 B :fyyz 0.8979 0.0265 -0.3376 -0.4862 -1.6841 2.0373 -0.2422 24 B :fzzz 1.1055 -0.0000 -0.2598 -0.4966 -1.5116 2.3341 -0.0000 25 B :g500 0.0466 -0.0635 -0.0946 0.1322 0.0183 0.1449 -0.1644 26 B :g500 0.0932 -0.0000 -0.1891 0.2645 0.0367 0.2898 -0.0000 27 B :g500 0.0420 -0.0675 -0.1924 0.2258 0.1894 0.1580 -0.1438 28 B :g500 0.0466 0.0635 -0.0946 0.1322 0.0183 0.1449 0.1644 29 B :g500 0.0420 0.0675 -0.1924 0.2258 0.1894 0.1580 0.1438 30 B :g500 0.0098 0.0000 -0.0906 0.0920 0.2017 0.0351 0.0000 31 F :s -0.0278 -0.0000 -0.0482 -0.0284 -0.0063 -0.0286 -0.0000 32 F :s -0.0663 -0.0000 -0.4062 -0.2870 0.0222 -0.2158 -0.0000 33 F :s 0.4285 -0.0000 0.6154 0.5173 -0.1819 0.3429 -0.0000 34 F :s -1.1706 -0.0000 0.1107 0.2767 1.0158 -0.5430 -0.0000 35 F :s -18.9397 0.0000 -13.6250 -11.7498 18.6510 -27.1678 0.0000 36 F :pz -0.1826 0.0000 -0.2033 0.0399 0.1203 0.2017 0.0000 37 F :pz -0.0250 0.0000 -0.1203 -0.1269 0.0123 0.0788 0.0000 38 F :pz 1.7809 0.0000 1.1612 1.1167 -1.8494 1.5942 0.0000 39 F :pz 3.7602 -0.0000 1.5533 2.0751 -10.0635 4.7029 -0.0000 40 F :dxx 0.0123 -0.0012 0.0171 0.0127 -0.0019 0.0123 0.0069 41 F :dyy 0.0123 0.0012 0.0171 0.0127 -0.0019 0.0123 -0.0069 42 F :dzz 0.0064 -0.0000 0.0140 0.0028 0.0107 0.0030 -0.0000 43 F :dxx 0.0272 -0.0041 0.0416 0.0388 0.0025 0.0269 0.0068 44 F :dyy 0.0272 0.0041 0.0416 0.0388 0.0025 0.0269 -0.0068 45 F :dzz 0.0342 -0.0000 0.0515 0.0357 -0.0655 0.0095 -0.0000 46 F :dxx 0.4443 0.0017 0.6188 0.5344 -0.1942 0.5262 -0.0294 47 F :dyy 0.4443 -0.0017 0.6188 0.5344 -0.1942 0.5262 0.0294 48 F :dzz 0.2076 -0.0000 0.4782 0.2593 0.5782 0.3576 -0.0000 52 F :fxxz -0.0635 -0.0038 -0.0689 -0.0684 0.0143 -0.0493 0.0054 53 F :fyyz -0.0635 0.0038 -0.0689 -0.0684 0.0143 -0.0493 -0.0054 54 F :fzzz -0.0492 0.0000 -0.0571 -0.0251 -0.0321 -0.0472 0.0000 56 F :g500 0.0121 -0.0000 0.0135 0.0109 -0.0071 0.0119 -0.0000 57 F :g500 0.0037 -0.0003 0.0116 0.0073 0.0049 0.0010 0.0023 59 F :g500 0.0037 0.0003 0.0116 0.0073 0.0049 0.0010 -0.0023 Orbital 15 10 B :dxx -0.1928 11 B :dyy 0.1928 13 B :dxx 1.0614 14 B :dyy -1.0614 16 B :dxx -0.2407 17 B :dyy 0.2407 22 B :fxxz -0.5686 23 B :fyyz 0.5686 25 B :g500 -0.0851 27 B :g500 -0.1468 28 B :g500 0.0851 29 B :g500 0.1468 46 F :dxx 0.2357 47 F :dyy -0.2357 52 F :fxxz -0.0422 53 F :fyyz 0.0422 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.7055 -0.1153 0.4448 -0.1938 0.9672 -0.9797 0.0000 2 B :px 0.0877 -0.6003 -1.0890 -0.6291 2.7865 -0.4960 -0.0000 3 B :px 0.3579 2.4843 3.4907 7.5184 -2.8496 10.6609 -0.0000 4 B :px 0.1740 -1.5095 -1.0801 -1.1153 0.6655 -0.4808 -0.0000 5 B :dxz -0.0436 0.0007 -0.2356 0.3283 0.2082 -0.1351 -0.0000 6 B :dxz -0.0574 -0.0024 0.7674 -0.9214 1.2048 3.1877 0.0000 7 B :dxz -0.0022 -0.0623 -0.8937 1.7457 1.9701 1.2310 -0.0000 8 B :fxxx -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 0.0263 9 B :fxyy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 -0.0788 10 B :fxzz -0.0201 -0.0154 -0.0524 0.0197 0.1385 0.0489 0.0000 11 B :fxxx -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 -0.2179 12 B :fxyy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 0.6536 13 B :fxzz -0.0199 -0.2765 -0.4595 -0.4362 1.0648 -0.4377 0.0000 14 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 -0.0053 15 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 0.0159 16 B :g500 -0.0034 -0.0037 -0.1004 0.1366 0.0350 -0.1493 -0.0000 17 F :px -0.9189 0.1889 -0.2198 -0.3343 -0.0587 0.3900 0.0000 18 F :px -0.0112 -0.0282 -0.0651 -0.0520 0.0402 -0.1996 -0.0000 19 F :px 0.1310 0.1648 0.5521 -0.3336 -1.1490 0.2153 0.0000 20 F :px 0.1079 0.1309 0.2526 -1.8650 -4.9417 -5.3008 0.0000 21 F :dxz 0.0060 -0.0010 -0.0064 0.0066 0.0055 0.0146 0.0000 22 F :dxz 0.0230 -0.0003 -0.0021 -0.0084 -0.0582 -0.0286 -0.0000 23 F :dxz 0.0021 -0.0229 -0.1877 0.3328 0.6346 0.6376 -0.0000 27 F :fxxx -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 0.0017 28 F :fxyy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 -0.0051 29 F :fxzz -0.0111 -0.0111 -0.0159 -0.0572 -0.0578 -0.1761 -0.0000 32 F :g500 0.0018 -0.0005 -0.0031 0.0079 0.0117 0.0120 -0.0000 Orbital 8 9 10 11 1 B :px 0.1796 -0.9237 -0.5313 0.1889 2 B :px -1.8620 4.1933 -2.3458 2.4932 3 B :px -5.2799 -7.0787 -4.4705 6.8030 4 B :px 0.2166 1.1702 0.3761 -0.2971 5 B :dxz -1.2084 -0.1069 0.4218 0.2482 6 B :dxz 3.1444 3.5859 -6.8049 2.8087 7 B :dxz -1.9389 0.9294 -0.7180 0.8409 8 B :fxxx 0.0924 0.0442 0.0483 -0.1703 9 B :fxyy 0.0924 0.0442 0.0483 -0.1703 10 B :fxzz -0.1988 0.2155 -0.1539 0.1364 11 B :fxxx 0.5526 1.2410 0.5275 -0.6919 12 B :fxyy 0.5526 1.2410 0.5275 -0.6919 13 B :fxzz -0.4898 2.4313 -1.3607 -0.4689 14 B :g500 -0.3793 -0.1509 0.3645 -0.1633 15 B :g500 -0.3793 -0.1509 0.3645 -0.1633 16 B :g500 -0.4979 -0.0510 0.2278 -0.1298 17 F :px -0.3158 -0.1855 0.5184 -0.4579 18 F :px -0.2753 1.0016 -1.6977 -1.2120 19 F :px 3.0999 -5.6145 9.1394 3.2143 20 F :px 3.5403 -3.5082 3.5800 -4.2367 21 F :dxz -0.0226 0.0254 -0.0113 0.0486 22 F :dxz 0.0506 0.0069 0.0691 -0.0235 23 F :dxz -1.2636 0.9190 -0.5950 2.2630 24 F :fxxx -0.0001 0.0089 -0.0129 -0.0195 25 F :fxyy -0.0001 0.0089 -0.0129 -0.0195 26 F :fxzz -0.0008 0.0044 -0.0146 -0.0112 27 F :fxxx -0.1005 0.3978 -0.6706 -0.4911 28 F :fxyy -0.1005 0.3978 -0.6706 -0.4911 29 F :fxzz 0.0069 0.3436 -0.5989 -0.7432 30 F :g500 -0.0129 0.0091 -0.0210 0.0103 31 F :g500 -0.0129 0.0091 -0.0210 0.0103 32 F :g500 -0.0250 0.0113 -0.0204 0.0344 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.7055 -0.1153 0.4448 -0.1938 0.9672 -0.9797 0.0000 2 B :py 0.0877 -0.6003 -1.0890 -0.6291 2.7865 -0.4960 -0.0000 3 B :py 0.3579 2.4843 3.4907 7.5184 -2.8496 10.6609 -0.0000 4 B :py 0.1740 -1.5095 -1.0801 -1.1153 0.6655 -0.4808 -0.0000 5 B :dyz -0.0436 0.0007 -0.2356 0.3283 0.2082 -0.1351 0.0000 6 B :dyz -0.0574 -0.0024 0.7674 -0.9214 1.2048 3.1877 -0.0000 7 B :dyz -0.0022 -0.0623 -0.8937 1.7457 1.9701 1.2310 -0.0000 8 B :fxxy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 -0.0788 9 B :fyyy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 0.0263 10 B :fyzz -0.0201 -0.0154 -0.0524 0.0197 0.1385 0.0489 -0.0000 11 B :fxxy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 0.6536 12 B :fyyy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 -0.2179 13 B :fyzz -0.0199 -0.2765 -0.4595 -0.4362 1.0648 -0.4377 0.0000 14 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 0.0159 15 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 -0.0053 16 B :g500 -0.0034 -0.0037 -0.1004 0.1366 0.0350 -0.1493 -0.0000 17 F :py -0.9189 0.1889 -0.2198 -0.3343 -0.0587 0.3900 0.0000 18 F :py -0.0112 -0.0282 -0.0651 -0.0520 0.0402 -0.1996 -0.0000 19 F :py 0.1310 0.1648 0.5521 -0.3336 -1.1490 0.2153 0.0000 20 F :py 0.1079 0.1309 0.2526 -1.8650 -4.9417 -5.3008 0.0000 21 F :dyz 0.0060 -0.0010 -0.0064 0.0066 0.0055 0.0146 -0.0000 22 F :dyz 0.0230 -0.0003 -0.0021 -0.0084 -0.0582 -0.0286 -0.0000 23 F :dyz 0.0021 -0.0229 -0.1877 0.3328 0.6346 0.6376 -0.0000 27 F :fxxy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 -0.0051 28 F :fyyy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 0.0017 29 F :fyzz -0.0111 -0.0111 -0.0159 -0.0572 -0.0578 -0.1761 -0.0000 32 F :g500 0.0018 -0.0005 -0.0031 0.0079 0.0117 0.0120 0.0000 Orbital 8 9 10 11 1 B :py 0.1796 -0.9237 -0.5313 0.1889 2 B :py -1.8620 4.1933 -2.3458 2.4932 3 B :py -5.2799 -7.0787 -4.4705 6.8030 4 B :py 0.2166 1.1702 0.3761 -0.2971 5 B :dyz -1.2084 -0.1069 0.4218 0.2482 6 B :dyz 3.1444 3.5859 -6.8049 2.8087 7 B :dyz -1.9389 0.9294 -0.7180 0.8409 8 B :fxxy 0.0924 0.0442 0.0483 -0.1703 9 B :fyyy 0.0924 0.0442 0.0483 -0.1703 10 B :fyzz -0.1988 0.2155 -0.1539 0.1364 11 B :fxxy 0.5526 1.2410 0.5275 -0.6919 12 B :fyyy 0.5526 1.2410 0.5275 -0.6919 13 B :fyzz -0.4898 2.4313 -1.3607 -0.4689 14 B :g500 -0.3793 -0.1509 0.3645 -0.1633 15 B :g500 -0.3793 -0.1509 0.3645 -0.1633 16 B :g500 -0.4979 -0.0510 0.2278 -0.1298 17 F :py -0.3158 -0.1855 0.5184 -0.4579 18 F :py -0.2753 1.0016 -1.6977 -1.2120 19 F :py 3.0999 -5.6145 9.1394 3.2143 20 F :py 3.5403 -3.5082 3.5800 -4.2367 21 F :dyz -0.0226 0.0254 -0.0113 0.0486 22 F :dyz 0.0506 0.0069 0.0691 -0.0235 23 F :dyz -1.2636 0.9190 -0.5950 2.2630 24 F :fxxy -0.0001 0.0089 -0.0129 -0.0195 25 F :fyyy -0.0001 0.0089 -0.0129 -0.0195 26 F :fyzz -0.0008 0.0044 -0.0146 -0.0112 27 F :fxxy -0.1005 0.3978 -0.6706 -0.4911 28 F :fyyy -0.1005 0.3978 -0.6706 -0.4911 29 F :fyzz 0.0069 0.3436 -0.5989 -0.7432 30 F :g500 -0.0129 0.0091 -0.0210 0.0103 31 F :g500 -0.0129 0.0091 -0.0210 0.0103 32 F :g500 -0.0250 0.0113 -0.0204 0.0344 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2705 -0.6038 -0.3856 0.2928 1.6105 -0.0000 -0.3312 2 B :dxy -1.5161 4.3328 2.1228 -3.3191 -6.2838 0.0000 0.0704 3 B :dxy 1.3247 -1.0565 -0.4815 0.3224 0.8061 -0.0000 -0.0499 4 B :fxyz 0.0050 -0.0087 -0.0009 -0.3182 0.2309 -0.0000 0.1312 5 B :fxyz 0.0530 0.4845 -1.1372 -1.1051 0.3250 -0.0000 -0.8042 6 B :g500 0.1269 -0.3288 -0.1701 0.2220 0.6921 -0.2889 0.0379 7 B :g500 0.1269 -0.3288 -0.1701 0.2220 0.6921 0.2889 0.0379 8 B :g500 0.1350 -0.2876 -0.2937 -0.0311 0.8077 -0.0000 -0.9546 9 F :dxy 0.0025 0.0139 -0.0071 0.0119 0.0064 -0.0000 0.0312 10 F :dxy 0.0081 0.0135 0.0070 0.1116 0.0124 -0.0000 -0.0724 11 F :dxy -0.0035 -0.0588 0.4714 2.3950 -0.8917 0.0000 1.3966 12 F :fxyz -0.0020 -0.0030 0.0108 0.0196 -0.0183 -0.0000 0.0256 13 F :fxyz 0.0075 0.0108 -0.0844 -0.2500 0.1087 -0.0000 -0.3808 14 F :g500 -0.0002 0.0036 -0.0035 -0.0207 0.0059 0.0018 0.0294 15 F :g500 -0.0002 0.0036 -0.0035 -0.0207 0.0059 -0.0018 0.0294 16 F :g500 0.0005 0.0046 -0.0048 0.0022 -0.0008 -0.0000 0.0328 Orbital 8 9 10 1 B :dxy 0.1852 0.1111 0.4341 2 B :dxy 1.8463 5.3488 1.0679 3 B :dxy -0.0958 -0.5097 -0.0398 4 B :fxyz 1.5504 -0.4407 0.3415 5 B :fxyz 0.4796 -0.0928 0.5171 6 B :g500 -0.1920 -0.6930 -0.0372 7 B :g500 -0.1920 -0.6930 -0.0372 8 B :g500 0.7321 -0.8411 0.0003 9 F :dxy 0.0157 0.0160 0.1935 10 F :dxy 0.1863 -0.0385 -0.0041 11 F :dxy -2.3986 0.5659 -1.7635 12 F :fxyz -0.0227 0.0153 -0.0740 13 F :fxyz 0.3805 -0.3537 1.0637 14 F :g500 0.0013 0.0093 0.1210 15 F :g500 0.0013 0.0093 0.1210 16 F :g500 -0.0579 0.0195 0.1101 Total CPU time used in SIRIUS : 2.73 seconds Total wall time used in SIRIUS : 1.01 seconds Date and time (Linux) : Wed Jan 22 11:24:24 2020 Host name : nazare089.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 -26.4706 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6817 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 : -123.4236646569506348 Iter. 1: Coupled cluster CC2 energy : -123.4236349175850762 Iter. 2: Coupled cluster CC2 energy : -123.4251886323689291 Iter. 3: Coupled cluster CC2 energy : -123.4253445350724832 Iter. 4: Coupled cluster CC2 energy : -123.4252942124128225 Iter. 5: Coupled cluster CC2 energy : -123.4252917390844289 Iter. 6: Coupled cluster CC2 energy : -123.4252939689499016 Iter. 7: Coupled cluster CC2 energy : -123.4252938356023463 Iter. 8: Coupled cluster CC2 energy : -123.4252937945405364 Iter. 9: Coupled cluster CC2 energy : -123.4252938107636055 Iter. 10: Coupled cluster CC2 energy : -123.4252938146079828 CC2 energy converged to within 0.10D-07 is -123.425293814608 Final 2-norm of the CC vector function: 1.94471049D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0916427202 Total MP2 energy: -123.4236646570 Total CC2 energy: -123.4252938146 +--------------------------------------------+ ! 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 0.2715109103 7.3881876972 2 0.3370327228 9.1711269105 3 0.4817658013 13.1095143181 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.153782904313132 @@ 1 2 -123.088261091841702 @@ 1 3 -122.943528013320545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3989 % Double Excitation Contribution : 2.6011 % ||T1||/||T2|| : 6.1193 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 | | 0.970954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.079230 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.052102 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.048760 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6784 % Double Excitation Contribution : 2.3216 % ||T1||/||T2|| : 6.4865 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 | | 0.972643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060461 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.083543 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.037681 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197665 Printed all double excitations greater than 0.030473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3817 % Double Excitation Contribution : 2.6183 % ||T1||/||T2|| : 6.0985 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 | | 0.976911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.042581 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.070710 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034422 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.037416 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.045641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032363 -------------------------- 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 0.2491697143 6.7802528290 2 0.3019613552 8.2167864535 3 0.4444590425 12.0943457713 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.176124100317708 @@ 1 2 -123.123332459385267 @@ 1 3 -122.980834772099456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4877 % Double Excitation Contribution (+/-): 0.0854 % / 0.4269 % ||T1||/||T2|| : 13.9351 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 | | 0.955510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027418 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024398 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018680 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.014761 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5856 % Double Excitation Contribution (+/-): 0.0496 % / 0.3648 % ||T1||/||T2|| : 15.5013 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 | | 0.965067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031038 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017052 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015368 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022911 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.013085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0778 % / 0.4634 % ||T1||/||T2|| : 13.5574 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 | | 0.957698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036958 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.021927 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.015096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 ******************************************************************************* -------------------------- 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 0.2707687932 7.3679936632 2 0.4287718201 11.6674747362 3 0.5414434470 14.7334256646 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.154525021430644 @@ 2 2 -122.996521994468097 @@ 2 3 -122.883850367594533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6645 % Double Excitation Contribution : 3.3355 % ||T1||/||T2|| : 5.3834 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 | | 0.972204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085908 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077788 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.061925 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.042396 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.042774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6848 % Double Excitation Contribution : 2.3152 % ||T1||/||T2|| : 6.4956 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 | | 0.967529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4189 % Double Excitation Contribution : 3.5811 % ||T1||/||T2|| : 5.1888 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 | | 0.969562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.071607 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.068601 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.053316 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.053023 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051550 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.038692 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.043785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037848 ******************************************************************************* -------------------------- 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 0.2163267156 5.8865493722 2 0.3608434020 9.8190484503 3 0.5367614373 14.6060216984 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.208967099039725 @@ 2 2 -123.064450412648966 @@ 2 3 -122.888532377347687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6483 % Double Excitation Contribution (+/-): 0.0518 % / 0.2998 % ||T1||/||T2|| : 16.8326 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 | | 0.858674 | | 2 1 | 2 3 | 64 | | -0.482309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019655 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021047 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.013226 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014906 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.012075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4742 % Double Excitation Contribution (+/-): 0.0717 % / 0.4540 % ||T1||/||T2|| : 13.7551 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 | | 0.488385 | | 2 1 | 2 3 | 64 | | 0.838026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015458 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019209 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025389 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019772 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4234 % Double Excitation Contribution (+/-): 0.0760 % / 0.5006 % ||T1||/||T2|| : 13.1311 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 | | 0.975074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.026435 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.029741 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.019023 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.015614 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016742 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015187 ******************************************************************************* -------------------------- 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 0.2707687932 7.3679936632 2 0.4287718201 11.6674747362 3 0.5414434470 14.7334256647 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.154525021430615 @@ 3 2 -122.996521994468083 @@ 3 3 -122.883850367593880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6645 % Double Excitation Contribution : 3.3355 % ||T1||/||T2|| : 5.3834 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 | | 0.972204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085908 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077788 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.061925 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.042396 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.042774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6848 % Double Excitation Contribution : 2.3152 % ||T1||/||T2|| : 6.4956 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 | | 0.967529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4189 % Double Excitation Contribution : 3.5811 % ||T1||/||T2|| : 5.1888 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 | | 0.969562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.071607 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.068601 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.053316 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.053023 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051550 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.038692 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.043785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037848 ******************************************************************************* -------------------------- 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 0.2163267156 5.8865493722 2 0.3608434020 9.8190484503 3 0.5367614373 14.6060216984 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.208967099039725 @@ 3 2 -123.064450412648895 @@ 3 3 -122.888532377347133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6483 % Double Excitation Contribution (+/-): 0.0518 % / 0.2998 % ||T1||/||T2|| : 16.8326 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 | | 0.858674 | | 3 1 | 2 3 | 64 | | -0.482309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019655 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021047 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.013226 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014906 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.012075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4742 % Double Excitation Contribution (+/-): 0.0717 % / 0.4540 % ||T1||/||T2|| : 13.7551 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 | | 0.488385 | | 3 1 | 2 3 | 64 | | 0.838026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015458 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019209 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025389 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019772 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4234 % Double Excitation Contribution (+/-): 0.0760 % / 0.5006 % ||T1||/||T2|| : 13.1311 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 | | 0.975074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.026435 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.029741 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.019023 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.015614 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016742 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015187 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4736220016 12.8879102552 2 0.8360242799 22.7493778891 3 0.8377377024 22.7960024879 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.951671813029648 @@ 4 2 -122.589269534713083 @@ 4 3 -122.587556112182071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2324 % Double Excitation Contribution : 3.7676 % ||T1||/||T2|| : 5.0539 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 | | 0.978046 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.075779 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.045403 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.045402 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.045538 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.069255 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.053102 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.063749 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.043791 | | 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.039466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0481 % Double Excitation Contribution : 5.9519 % ||T1||/||T2|| : 3.9751 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 | | -0.624043 | | 2 3 | 2 1 | 81 | | 0.228866 | | 3 2 | 1 1 | 49 | | -0.624024 | | 3 2 | 2 1 | 50 | | 0.228861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.118149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7727 % Double Excitation Contribution : 4.2273 % ||T1||/||T2|| : 4.7598 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 | | 0.624806 | | 2 3 | 2 1 | 81 | | -0.240022 | | 3 2 | 1 1 | 49 | | -0.624859 | | 3 2 | 2 1 | 50 | | 0.240034 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.030913 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.030905 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.009536 | | 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | 0.009566 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016181 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014981 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.009536 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.009566 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.016181 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.014981 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.016181 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.014980 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009535 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.009565 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.016181 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014981 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.009535 | | 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | 0.009565 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.010496 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.009655 | | 4 1 1 1 | 10 45 2 2 | 26 100 | 37812 | 0.009221 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.034161 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.009715 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.033950 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.016283 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.009921 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.008830 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.010496 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.009654 | | 4 1 1 1 | 7 54 2 3 | 23 164 | 44849 | -0.009220 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.034157 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.009714 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.033950 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.016281 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.009715 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.019376 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015015 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.020924 | | 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.011243 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.017561 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.014197 | | 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | -0.014266 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.028236 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.023010 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.035082 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.026406 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.015113 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.014828 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.011186 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.009514 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.009840 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.019374 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015012 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.020921 | | 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.011242 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.017560 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.014196 | | 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | 0.014265 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.028232 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.021291 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.031802 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023025 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.014368 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.012427 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.009714 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.028235 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.021294 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.031806 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023026 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.014368 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.012428 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.008929 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.011186 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.008709 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | -0.008963 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.028232 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.023007 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.035077 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026405 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.015113 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.014826 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.009920 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.008830 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.008929 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.011185 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.008708 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | 0.008962 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.011185 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.009513 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.009840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195727 Printed all double excitations greater than 0.008224 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4602465999 12.5239470624 2 0.8249875539 22.4490532983 3 0.8359312032 22.7468451422 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.965047214665489 @@ 4 2 -122.600306260684249 @@ 4 3 -122.589362611451733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5436 % Double Excitation Contribution (+/-): 0.0598 % / 0.3966 % ||T1||/||T2|| : 14.7677 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 | | 0.991384 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.025246 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.023881 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018987 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.016810 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.016093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6133 % Double Excitation Contribution (+/-): 0.4065 % / 0.9802 % ||T1||/||T2|| : 8.4329 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 | | -0.611494 | | 2 3 | 2 1 | 81 | | 0.272908 | | 3 2 | 1 1 | 49 | | -0.611546 | | 3 2 | 2 1 | 50 | | 0.272919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.015206 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.015177 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005424 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006695 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.008269 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.004813 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007776 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.008270 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.004814 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007777 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005423 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006694 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005061 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.013183 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.016057 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005143 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.004736 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.013449 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.016179 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.006256 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.007852 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.006112 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.005049 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007310 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (+) 38133 | 0.004767 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005061 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.013181 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.016055 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005142 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.004735 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.013448 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.016178 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.006256 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.007851 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.008469 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.009272 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.006500 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007209 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.009324 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.010033 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.005385 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.007716 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008461 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.006684 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.006833 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | -0.006174 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | 0.006885 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013223 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.010942 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016755 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012958 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | 0.007365 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.007249 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005406 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.005361 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.005446 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.008468 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.009272 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006499 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007208 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.009324 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.010032 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.005384 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.007716 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.008460 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.006683 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.006833 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.006173 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.006885 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011604 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.009599 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014874 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010971 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006892 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005983 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011604 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.005345 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.009599 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012438 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014875 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010461 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010972 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | -0.007128 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | 0.006892 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.005710 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005984 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.005459 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.004859 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013223 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.010941 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016753 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012957 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.007365 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.007249 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.006110 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.005048 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007309 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (+) 45170 | -0.004767 | | 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.005709 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.005344 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.005460 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.004858 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012437 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.005407 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.005361 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.005445 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010460 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.007127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.004710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0353 % Double Excitation Contribution (+/-): 0.4469 % / 1.5178 % ||T1||/||T2|| : 7.0639 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 | | -0.631653 | | 2 3 | 2 1 | 81 | | 0.243828 | | 3 2 | 1 1 | 49 | | 0.631668 | | 3 2 | 2 1 | 50 | | -0.243832 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.061224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028034 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 : -123.4252938146079828 Iter. 1: Coupled cluster CCSD energy : -123.4285871574601998 Iter. 2: Coupled cluster CCSD energy : -123.4336300125876278 Iter. 3: Coupled cluster CCSD energy : -123.4332858538978570 Iter. 4: Coupled cluster CCSD energy : -123.4331655486615773 Iter. 5: Coupled cluster CCSD energy : -123.4331773200256208 Iter. 6: Coupled cluster CCSD energy : -123.4331753494853103 Iter. 7: Coupled cluster CCSD energy : -123.4331752140113707 Iter. 8: Coupled cluster CCSD energy : -123.4331754051214176 Iter. 9: Coupled cluster CCSD energy : -123.4331754201394062 Iter. 10: Coupled cluster CCSD energy : -123.4331754224111677 CCSD energy converged to within 0.10D-07 is -123.433175422411 Final 2-norm of the CC vector function: 6.32675674D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0916427202 Total RSTAR energy: -123.4252938146 Total CCSD energy: -123.4331754224 +--------------------------------------------+ ! 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 0.2705831457 7.3629419389 2 0.3340825713 9.0908492056 3 0.4792956376 13.0422977452 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.162592276690702 @@ 1 2 -123.099092851108963 @@ 1 3 -122.953879784801103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8915 % Double Excitation Contribution : 4.1085 % ||T1||/||T2|| : 4.8311 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 | | 0.963859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.087953 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.070750 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.073922 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.066518 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043579 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7090 % Double Excitation Contribution : 4.2910 % ||T1||/||T2|| : 4.7228 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 | | 0.963953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.084008 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.106066 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057788 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.072171 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3494 % Double Excitation Contribution : 4.6506 % ||T1||/||T2|| : 4.5280 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 | | 0.966106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.052242 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.100978 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.047980 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.049924 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.064952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043131 -------------------------- 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 0.2499775101 6.8022340720 2 0.3025518429 8.2328544405 3 0.4442045576 12.0874208851 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.183197912280264 @@ 1 2 -123.130623579513127 @@ 1 3 -122.988970864793913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2179 % Double Excitation Contribution (+/-): 0.0877 % / 0.6944 % ||T1||/||T2|| : 11.2632 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 | | 0.957060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.035338 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029554 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023457 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020700 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2855 % Double Excitation Contribution (+/-): 0.0469 % / 0.6676 % ||T1||/||T2|| : 11.7881 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 | | 0.966794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041222 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026217 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022713 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029698 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0994 % Double Excitation Contribution (+/-): 0.0774 % / 0.8232 % ||T1||/||T2|| : 10.4896 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 | | 0.957157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.048490 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.032061 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021554 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.021053 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018980 ******************************************************************************* -------------------------- 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 0.2683365114 7.3018079099 2 0.4279796609 11.6459189872 3 0.5357454163 14.5783743608 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.164838910988152 @@ 2 2 -123.005195761496296 @@ 2 3 -122.897430006141619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6020 % Double Excitation Contribution : 5.3980 % ||T1||/||T2|| : 4.1863 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 | | 0.960820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.101887 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.100352 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079392 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.061528 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.060368 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2459 % Double Excitation Contribution : 3.7541 % ||T1||/||T2|| : 5.0634 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 | | 0.959771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056738 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.039946 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.044732 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041110 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.044732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196210 Printed all double excitations greater than 0.038751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1288 % Double Excitation Contribution : 7.8712 % ||T1||/||T2|| : 3.4212 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 | | 0.945124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.118029 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.063187 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.086708 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074151 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060945 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.119144 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.058373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056111 ******************************************************************************* -------------------------- 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 0.2171782039 5.9097195491 2 0.3601411240 9.7999384937 3 0.5341938056 14.5361528874 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.215997218484162 @@ 2 2 -123.073034298458069 @@ 2 3 -122.898981616788731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3835 % Double Excitation Contribution (+/-): 0.0522 % / 0.5642 % ||T1||/||T2|| : 12.6972 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 | | 0.860824 | | 2 1 | 2 3 | 64 | | -0.475998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028092 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.029955 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020502 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021693 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.017848 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0743 % Double Excitation Contribution (+/-): 0.0724 % / 0.8533 % ||T1||/||T2|| : 10.3454 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 | | 0.478213 | | 2 1 | 2 3 | 64 | | 0.841529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024639 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.019376 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019757 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.039733 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029290 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.026447 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8584 % Double Excitation Contribution (+/-): 0.0747 % / 1.0669 % ||T1||/||T2|| : 9.3057 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 | | 0.973059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035975 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044211 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027872 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024847 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025466 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025479 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.021911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021369 ******************************************************************************* -------------------------- 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 0.2683365114 7.3018079099 2 0.4279796609 11.6459189872 3 0.5357454163 14.5783743608 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.164838910988124 @@ 3 2 -123.005195761496310 @@ 3 3 -122.897430006141605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6020 % Double Excitation Contribution : 5.3980 % ||T1||/||T2|| : 4.1863 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 | | 0.960820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.101887 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.100352 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079392 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.061528 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.060368 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2459 % Double Excitation Contribution : 3.7541 % ||T1||/||T2|| : 5.0634 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 | | 0.959771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056738 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.039946 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.044732 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041110 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.044732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196210 Printed all double excitations greater than 0.038751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1288 % Double Excitation Contribution : 7.8712 % ||T1||/||T2|| : 3.4212 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 | | 0.945124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.118029 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.063187 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.086708 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074151 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060945 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.119144 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.058373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056111 ******************************************************************************* -------------------------- 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 0.2171782039 5.9097195491 2 0.3601411240 9.7999384937 3 0.5341938056 14.5361528874 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.215997218484148 @@ 3 2 -123.073034298458069 @@ 3 3 -122.898981616788731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3835 % Double Excitation Contribution (+/-): 0.0522 % / 0.5642 % ||T1||/||T2|| : 12.6972 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 | | 0.860824 | | 3 1 | 2 3 | 64 | | -0.475998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028092 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.029955 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020502 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021693 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.017848 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0743 % Double Excitation Contribution (+/-): 0.0724 % / 0.8533 % ||T1||/||T2|| : 10.3454 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 | | 0.478213 | | 3 1 | 2 3 | 64 | | 0.841529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024639 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.019376 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019757 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.039733 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029290 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.026447 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8584 % Double Excitation Contribution (+/-): 0.0747 % / 1.0669 % ||T1||/||T2|| : 9.3057 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 | | 0.973059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035975 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044211 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027872 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024847 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025466 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025479 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.021911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021369 ******************************************************************************* -------------------------- 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 0.4631986483 12.6042763834 2 0.6471206016 17.6090473190 3 0.7330217050 19.9465352497 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.969976774147213 @@ 4 2 -122.786054820859874 @@ 4 3 -122.700153717386925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1146 % Double Excitation Contribution : 10.8854 % ||T1||/||T2|| : 2.8612 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 | | 0.940221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.139070 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.130752 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.130752 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.116502 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.086069 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.072917 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.074936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.188801 Printed all double excitations greater than 0.065986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4441 % Double Excitation Contribution : 91.5559 % ||T1||/||T2|| : 0.3037 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 | | 0.092731 | | 3 2 | 1 1 | 49 | | 0.092731 | | 4 1 | 1 3 | 33 | | 0.239304 | | 4 1 | 3 3 | 35 | | -0.074378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.599689 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.460581 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.460581 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.203320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.058117 Printed all double excitations greater than 0.191370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2946 % Double Excitation Contribution : 96.7054 % ||T1||/||T2|| : 0.1846 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 | | -0.126548 | | 3 2 | 1 1 | 49 | | 0.126548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.642699 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.642699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.036302 Printed all double excitations greater than 0.196678 ******************************************************************************* -------------------------- 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 0.4579930561 12.4626250152 2 0.6176992670 16.8084520818 3 0.7385824683 20.0978513146 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.975182366305091 @@ 4 2 -122.815476155364010 @@ 4 3 -122.694592954151034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0377 % Double Excitation Contribution (+/-): 0.0631 % / 0.8991 % ||T1||/||T2|| : 10.1450 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 | | 0.989031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039009 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037766 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030880 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.026677 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.020929 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6228 % Double Excitation Contribution (+/-): 0.2559 % / 93.1212 % ||T1||/||T2|| : 0.2663 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 | | 0.157542 | | 2 3 | 2 1 | 81 | | -0.083289 | | 3 2 | 1 1 | 49 | | -0.157542 | | 3 2 | 2 1 | 50 | | 0.083289 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.587027 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.472761 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.472761 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.267564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.051470 Printed all double excitations greater than 0.193264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6815 % Double Excitation Contribution (+/-): 0.2448 % / 82.0738 % ||T1||/||T2|| : 0.4635 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 | | 0.274642 | | 3 2 | 1 1 | 49 | | 0.274642 | | 4 1 | 1 3 | 33 | | 0.096672 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.589317 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.589317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.084099 Printed all double excitations greater than 0.181459 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 : -123.4331754224111677 Iter. 1: Coupled cluster CC3 energy : -123.4418310804828707 Iter. 2: Coupled cluster CC3 energy : -123.4419030361973739 Iter. 3: Coupled cluster CC3 energy : -123.4421192156225260 Iter. 4: Coupled cluster CC3 energy : -123.4421474094406364 Iter. 5: Coupled cluster CC3 energy : -123.4421396863694014 Iter. 6: Coupled cluster CC3 energy : -123.4421403123780721 Iter. 7: Coupled cluster CC3 energy : -123.4421404193167007 Iter. 8: Coupled cluster CC3 energy : -123.4421403437110172 Iter. 9: Coupled cluster CC3 energy : -123.4421403516773665 CC3 energy converged to within 0.10D-07 is -123.442140351677 Final 2-norm of the CC vector function: 4.05921352D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0916427202 Total RSTAR energy: -123.4331754224 Total CC3 energy: -123.4421403517 +--------------------------------------------+ ! 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= 0.479296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691233602 7.3232191554 2 0.3330009691 9.0614173129 3 0.4777444270 13.0000871560 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.173016991435887 @@ 1 2 -123.109139382562020 @@ 1 3 -122.964395924722496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2099 % Double Excitation Contribution : 4.7901 % ||T1||/||T2|| : 4.4583 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 | | 0.960022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.098244 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073879 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.078097 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.073838 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3004 % Double Excitation Contribution : 4.6996 % ||T1||/||T2|| : 4.5031 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 | | 0.962309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089151 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110172 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059839 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.074147 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4959 % Double Excitation Contribution : 5.5041 % ||T1||/||T2|| : 4.1434 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 | | 0.961811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053986 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105994 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049746 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051205 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.066226 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.051618 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.051618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046922 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= 0.477744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269124 7.323237 2 0.333001 9.061429 3 0.477745 13.000111 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.964395045167223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2099 % Double Excitation Contribution : 4.7901 % ||T1||/||T2|| : 4.4583 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 | | 0.960023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.098244 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073879 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.078097 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.073838 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3004 % Double Excitation Contribution : 4.6996 % ||T1||/||T2|| : 4.5031 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 | | 0.962309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089151 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110172 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059839 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.074147 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4959 % Double Excitation Contribution : 5.5041 % ||T1||/||T2|| : 4.1434 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 | | 0.961811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053985 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105994 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049746 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051205 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.066226 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.051618 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.051618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046922 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= 0.333001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269245 7.326534 2 0.333071 9.063334 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.109068962088557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2460 % Double Excitation Contribution : 4.7540 % ||T1||/||T2|| : 4.4760 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 | | 0.960237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097618 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073684 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077881 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.073471 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3198 % Double Excitation Contribution : 4.6802 % ||T1||/||T2|| : 4.5129 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 | | 0.962396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.088852 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.109940 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059746 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.074080 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043268 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269296 7.327907 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.172844720883205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2615 % Double Excitation Contribution : 4.7385 % ||T1||/||T2|| : 4.4837 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 | | 0.960322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.097359 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.073596 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077779 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.073307 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043604 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043536 -------------------------- 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= 0.444205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2491860027 6.7806960585 2 0.3027190344 8.2374039538 3 0.4435226431 12.0688650476 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.192954349004268 @@ 1 2 -123.139421317239751 @@ 1 3 -122.998617708561440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0943 % Double Excitation Contribution (+/-): 0.1064 % / 0.7993 % ||T1||/||T2|| : 10.4602 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 | | 0.957278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038108 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031795 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024556 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021299 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1949 % Double Excitation Contribution (+/-): 0.0567 % / 0.7483 % ||T1||/||T2|| : 11.1001 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 | | 0.968198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044365 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027161 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024462 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030260 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9481 % Double Excitation Contribution (+/-): 0.0926 % / 0.9593 % ||T1||/||T2|| : 9.6985 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 | | 0.957455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.053439 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.033509 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023483 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.021383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020513 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= 0.443523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249186 6.780698 2 0.302719 8.237401 3 0.443523 12.068865 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 -122.998617709963000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0943 % Double Excitation Contribution (+/-): 0.1064 % / 0.7993 % ||T1||/||T2|| : 10.4602 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 | | 0.957278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038108 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031795 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024556 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021299 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1949 % Double Excitation Contribution (+/-): 0.0567 % / 0.7483 % ||T1||/||T2|| : 11.1001 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 | | 0.968198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044365 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027161 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024462 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030260 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9481 % Double Excitation Contribution (+/-): 0.0926 % / 0.9593 % ||T1||/||T2|| : 9.6985 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 | | 0.957455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.053439 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.033509 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023483 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.021383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020513 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= 0.302719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249272 6.783025 2 0.302746 8.238142 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.139394200364720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0993 % Double Excitation Contribution (+/-): 0.1056 % / 0.7951 % ||T1||/||T2|| : 10.4891 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 | | 0.957290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037966 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031687 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024506 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021274 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1984 % Double Excitation Contribution (+/-): 0.0563 % / 0.7453 % ||T1||/||T2|| : 11.1244 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 | | 0.968148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044227 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027127 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024403 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030232 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017906 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249309 6.784036 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.192831602248461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1018 % Double Excitation Contribution (+/-): 0.1054 % / 0.7928 % ||T1||/||T2|| : 10.5040 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 | | 0.957301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037893 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031635 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024484 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021259 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018955 ******************************************************************************* -------------------------- 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= 0.535745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671572126 7.2697175552 2 0.4268826007 11.6160664608 3 0.5334013534 14.5145891668 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.174983139124137 @@ 2 2 -123.015257750954632 @@ 2 3 -122.908738998229481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9008 % Double Excitation Contribution : 6.0992 % ||T1||/||T2|| : 3.9237 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 | | 0.957081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112488 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105041 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083422 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065841 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061137 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193805 Printed all double excitations greater than 0.049393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7223 % Double Excitation Contribution : 4.2777 % ||T1||/||T2|| : 4.7305 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 | | 0.957269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067733 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044226 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.047367 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041939 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9841 % Double Excitation Contribution : 10.0159 % ||T1||/||T2|| : 2.9973 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 | | 0.933539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139817 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070493 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.097920 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079834 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.064480 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.137554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189720 Printed all double excitations greater than 0.063296 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= 0.533401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267159 7.269755 2 0.426884 11.616116 3 0.533404 14.514659 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.908736420834416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9008 % Double Excitation Contribution : 6.0992 % ||T1||/||T2|| : 3.9237 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 | | 0.957081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112488 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105041 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083422 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065841 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061137 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193805 Printed all double excitations greater than 0.049393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7224 % Double Excitation Contribution : 4.2776 % ||T1||/||T2|| : 4.7305 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 | | 0.957269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067733 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044226 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.047367 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041939 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9841 % Double Excitation Contribution : 10.0159 % ||T1||/||T2|| : 2.9973 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 | | 0.933539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139816 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070492 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.097920 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079834 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.064480 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.137554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189720 Printed all double excitations greater than 0.063296 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= 0.426884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267232 7.271764 2 0.426975 11.618582 Converged root to diff. -0.000091 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.015165310254389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9277 % Double Excitation Contribution : 6.0723 % ||T1||/||T2|| : 3.9330 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 | | 0.957227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112036 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104840 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083272 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065683 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061116 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193833 Printed all double excitations greater than 0.049284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7410 % Double Excitation Contribution : 4.2590 % ||T1||/||T2|| : 4.7413 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 | | 0.957374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067252 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044055 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.047306 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041913 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041275 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267336 7.274588 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267336 7.274587 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 -123.174804198116078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9644 % Double Excitation Contribution : 6.0356 % ||T1||/||T2|| : 3.9457 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 | | 0.957436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111412 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104592 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083062 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065461 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061097 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.193871 Printed all double excitations greater than 0.049135 ******************************************************************************* -------------------------- 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= 0.534194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172510392 5.9117014974 2 0.3597628553 9.7896452788 3 0.5333132326 14.5121912761 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.224889312488642 @@ 2 2 -123.082377496424172 @@ 2 3 -122.908827119094738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3013 % Double Excitation Contribution (+/-): 0.0611 % / 0.6376 % ||T1||/||T2|| : 11.9215 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 | | 0.861799 | | 2 1 | 2 3 | 64 | | -0.473207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031026 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031349 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021653 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023237 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018069 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9334 % Double Excitation Contribution (+/-): 0.0866 % / 0.9801 % ||T1||/||T2|| : 9.6308 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 | | 0.475656 | | 2 1 | 2 3 | 64 | | 0.842071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026213 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044192 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030561 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028093 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.0892 % / 1.2675 % ||T1||/||T2|| : 8.5267 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 | | 0.972086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038732 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.047725 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029107 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026411 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026132 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026067 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.027391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023296 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= 0.533313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217251 5.911704 2 0.359763 9.789646 3 0.533313 14.512194 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.908827032064494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3013 % Double Excitation Contribution (+/-): 0.0611 % / 0.6376 % ||T1||/||T2|| : 11.9215 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 | | 0.861800 | | 2 1 | 2 3 | 64 | | -0.473207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031026 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031349 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021653 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023237 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018069 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9334 % Double Excitation Contribution (+/-): 0.0866 % / 0.9801 % ||T1||/||T2|| : 9.6308 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 | | 0.475654 | | 2 1 | 2 3 | 64 | | 0.842072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026213 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044192 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030561 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028093 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.0892 % / 1.2675 % ||T1||/||T2|| : 8.5267 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 | | 0.972087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038732 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.047725 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029107 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026411 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026132 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026067 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.027391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023296 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= 0.359763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217327 5.913768 2 0.359854 9.792129 Converged root to diff. -0.000091 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.082286236125341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3056 % Double Excitation Contribution (+/-): 0.0607 % / 0.6337 % ||T1||/||T2|| : 11.9584 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 | | 0.861825 | | 2 1 | 2 3 | 64 | | -0.473248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030844 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031259 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021599 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023160 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018063 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.0859 % / 0.9729 % ||T1||/||T2|| : 9.6666 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 | | 0.475613 | | 2 1 | 2 3 | 64 | | 0.842162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026078 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.043981 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030499 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028018 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020580 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217385 5.915337 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.224755712540897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3083 % Double Excitation Contribution (+/-): 0.0604 % / 0.6313 % ||T1||/||T2|| : 11.9824 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 | | 0.861875 | | 2 1 | 2 3 | 64 | | -0.473212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030733 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031199 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021562 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023112 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018054 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016633 ******************************************************************************* -------------------------- 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= 0.535745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671572126 7.2697175552 2 0.4268826007 11.6160664608 3 0.5334013534 14.5145891668 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.174983139124166 @@ 3 2 -123.015257750954717 @@ 3 3 -122.908738998229907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9008 % Double Excitation Contribution : 6.0992 % ||T1||/||T2|| : 3.9237 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 | | 0.957081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112488 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105041 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083422 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065841 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061137 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193805 Printed all double excitations greater than 0.049393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7223 % Double Excitation Contribution : 4.2777 % ||T1||/||T2|| : 4.7305 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 | | 0.957269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067733 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044226 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.047367 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041939 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9841 % Double Excitation Contribution : 10.0159 % ||T1||/||T2|| : 2.9973 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 | | 0.933539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139817 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070493 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.097920 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079834 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.064480 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.137554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189720 Printed all double excitations greater than 0.063296 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= 0.533401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267159 7.269755 2 0.426884 11.616116 3 0.533404 14.514659 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.908736420834842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9008 % Double Excitation Contribution : 6.0992 % ||T1||/||T2|| : 3.9237 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 | | 0.957081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112488 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105041 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083422 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065841 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061137 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193805 Printed all double excitations greater than 0.049393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7224 % Double Excitation Contribution : 4.2776 % ||T1||/||T2|| : 4.7305 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 | | 0.957269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067733 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044226 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.047367 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041939 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9841 % Double Excitation Contribution : 10.0159 % ||T1||/||T2|| : 2.9973 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 | | 0.933539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.139816 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070492 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.097920 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079834 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.064480 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.137554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189720 Printed all double excitations greater than 0.063296 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= 0.426884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267232 7.271764 2 0.426975 11.618582 Converged root to diff. -0.000091 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.015165310254474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9277 % Double Excitation Contribution : 6.0723 % ||T1||/||T2|| : 3.9330 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 | | 0.957227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.112036 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104840 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083272 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065683 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061116 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193833 Printed all double excitations greater than 0.049284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7410 % Double Excitation Contribution : 4.2590 % ||T1||/||T2|| : 4.7413 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 | | 0.957374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067252 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.044055 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.047306 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041913 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | -0.047306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041275 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267336 7.274588 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267336 7.274587 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 -123.174804198116107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9644 % Double Excitation Contribution : 6.0356 % ||T1||/||T2|| : 3.9457 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 | | 0.957436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111412 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104592 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083062 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065461 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.061097 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.193871 Printed all double excitations greater than 0.049135 ******************************************************************************* -------------------------- 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= 0.534194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172510392 5.9117014974 2 0.3597628553 9.7896452788 3 0.5333132326 14.5121912761 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.224889312488656 @@ 3 2 -123.082377496424272 @@ 3 3 -122.908827119095150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3013 % Double Excitation Contribution (+/-): 0.0611 % / 0.6376 % ||T1||/||T2|| : 11.9215 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 | | 0.861799 | | 3 1 | 2 3 | 64 | | -0.473207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031026 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031349 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021653 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023237 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018069 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9334 % Double Excitation Contribution (+/-): 0.0866 % / 0.9801 % ||T1||/||T2|| : 9.6308 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 | | 0.475656 | | 3 1 | 2 3 | 64 | | 0.842071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026213 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044192 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030561 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028093 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.0892 % / 1.2675 % ||T1||/||T2|| : 8.5267 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 | | 0.972086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038732 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.047725 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029107 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026411 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026132 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026067 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.027391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023296 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= 0.533313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217251 5.911704 2 0.359763 9.789646 3 0.533313 14.512194 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.908827032064906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3013 % Double Excitation Contribution (+/-): 0.0611 % / 0.6376 % ||T1||/||T2|| : 11.9215 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 | | 0.861800 | | 3 1 | 2 3 | 64 | | -0.473207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031026 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031349 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021653 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023237 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018069 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9334 % Double Excitation Contribution (+/-): 0.0866 % / 0.9801 % ||T1||/||T2|| : 9.6308 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 | | 0.475654 | | 3 1 | 2 3 | 64 | | 0.842072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026213 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044192 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030561 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028093 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.0892 % / 1.2675 % ||T1||/||T2|| : 8.5267 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 | | 0.972087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.038732 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.047725 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029107 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026411 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026132 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026067 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.027391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023296 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= 0.359763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217327 5.913768 2 0.359854 9.792129 Converged root to diff. -0.000091 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.082286236125441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3056 % Double Excitation Contribution (+/-): 0.0607 % / 0.6337 % ||T1||/||T2|| : 11.9584 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 | | 0.861825 | | 3 1 | 2 3 | 64 | | -0.473248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030844 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031259 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021599 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023160 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018063 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.0859 % / 0.9729 % ||T1||/||T2|| : 9.6666 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 | | 0.475613 | | 3 1 | 2 3 | 64 | | 0.842162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026078 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.043981 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030499 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028018 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020580 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217385 5.915337 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.224755712540912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3083 % Double Excitation Contribution (+/-): 0.0604 % / 0.6313 % ||T1||/||T2|| : 11.9824 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 | | 0.861875 | | 3 1 | 2 3 | 64 | | -0.473212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030733 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.031199 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021562 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023112 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.018054 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.019696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016633 ******************************************************************************* -------------------------- 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= 0.733022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4591242606 12.4934066561 2 0.6092656357 16.5789612979 3 0.6944763900 18.8976638736 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.983016091048114 @@ 4 2 -122.832874716016789 @@ 4 3 -122.747663961657423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9668 % Double Excitation Contribution : 15.0332 % ||T1||/||T2|| : 2.3774 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 | | 0.917661 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.180153 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.161746 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.161746 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.134623 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.089750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.184355 Printed all double excitations greater than 0.077545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5224 % Double Excitation Contribution : 89.4776 % ||T1||/||T2|| : 0.3429 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 | | 0.075102 | | 3 2 | 1 1 | 49 | | 0.075102 | | 4 1 | 1 3 | 33 | | 0.295121 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.606034 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.442261 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.442261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.064877 Printed all double excitations greater than 0.189185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8036 % Double Excitation Contribution : 98.1964 % ||T1||/||T2|| : 0.1355 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 | | -0.093229 | | 3 2 | 1 1 | 49 | | 0.093229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.645657 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.645657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.026859 Printed all double excitations greater than 0.198188 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= 0.694476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459188 12.495154 2 0.609702 16.590828 3 0.694922 18.909780 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= 0.694922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459188 12.495135 2 0.609697 16.590694 3 0.694917 18.909643 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.747223722039863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0248 % Double Excitation Contribution : 14.9752 % ||T1||/||T2|| : 2.3828 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 | | 0.917979 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.179521 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.161364 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.161364 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.134461 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.089729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.184418 Printed all double excitations greater than 0.077396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4913 % Double Excitation Contribution : 89.5087 % ||T1||/||T2|| : 0.3424 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 | | 0.075230 | | 3 2 | 1 1 | 49 | | 0.075230 | | 4 1 | 1 3 | 33 | | 0.294475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.605570 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.442687 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.442687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.064780 Printed all double excitations greater than 0.189218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8119 % Double Excitation Contribution : 98.1881 % ||T1||/||T2|| : 0.1358 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 | | -0.093443 | | 3 2 | 1 1 | 49 | | 0.093443 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.645587 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.645587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.026921 Printed all double excitations greater than 0.198180 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= 0.609697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459320 12.498723 2 0.610618 16.615768 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= 0.610618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459318 12.498688 2 0.610609 16.615506 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.831531716143047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1501 % Double Excitation Contribution : 14.8499 % ||T1||/||T2|| : 2.3946 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 | | 0.918667 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.178208 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.160544 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.160544 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.134113 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.089581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.184554 Printed all double excitations greater than 0.077071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4295 % Double Excitation Contribution : 89.5705 % ||T1||/||T2|| : 0.3412 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 | | 0.075555 | | 3 2 | 1 1 | 49 | | 0.075555 | | 4 1 | 1 3 | 33 | | 0.293123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.604640 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.443494 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.443494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.064589 Printed all double excitations greater than 0.189283 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459537 12.504647 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459537 12.504640 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.982603287450530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3523 % Double Excitation Contribution : 14.6477 % ||T1||/||T2|| : 2.4139 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 | | 0.919776 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.176087 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.159200 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.159200 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.133533 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.089382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.184773 Printed all double excitations greater than 0.076545 ******************************************************************************* -------------------------- 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= 0.738582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4575376739 12.4502334343 2 0.5764871504 15.6870133418 3 0.7007231997 19.0676482132 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.984602677803281 @@ 4 2 -122.865653201271627 @@ 4 3 -122.741417151929056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8864 % Double Excitation Contribution (+/-): 0.0757 % / 1.0378 % ||T1||/||T2|| : 9.4235 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 | | 0.988288 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.043072 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039609 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032514 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028540 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.021168 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5273 % Double Excitation Contribution (+/-): 0.2953 % / 95.1774 % ||T1||/||T2|| : 0.2178 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 | | 0.129963 | | 2 3 | 2 1 | 81 | | -0.068442 | | 3 2 | 1 1 | 49 | | -0.129963 | | 3 2 | 2 1 | 50 | | 0.068442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.604083 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.467664 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.467664 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.260386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.042555 Printed all double excitations greater than 0.195420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5117 % Double Excitation Contribution (+/-): 0.2717 % / 89.2166 % ||T1||/||T2|| : 0.3427 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 | | 0.201627 | | 3 2 | 1 1 | 49 | | 0.201627 | | 4 1 | 1 3 | 33 | | 0.114788 | | 4 1 | 2 3 | 34 | | 0.069324 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.613256 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.613256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.064844 Printed all double excitations greater than 0.189196 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= 0.700723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457552 12.450630 2 0.576952 15.699662 3 0.701153 19.079347 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= 0.701153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457552 12.450630 2 0.576947 15.699527 3 0.701149 19.079229 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.740991572602780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8879 % Double Excitation Contribution (+/-): 0.0756 % / 1.0365 % ||T1||/||T2|| : 9.4298 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 | | 0.988294 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.043039 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039591 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032505 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028528 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.021171 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5446 % Double Excitation Contribution (+/-): 0.2947 % / 95.1607 % ||T1||/||T2|| : 0.2182 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 | | 0.130206 | | 2 3 | 2 1 | 81 | | -0.068593 | | 3 2 | 1 1 | 49 | | -0.130206 | | 3 2 | 2 1 | 50 | | 0.068593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.603570 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.467867 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.467867 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.260643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.042636 Printed all double excitations greater than 0.195403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5573 % Double Excitation Contribution (+/-): 0.2710 % / 89.1717 % ||T1||/||T2|| : 0.3436 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 | | 0.202183 | | 3 2 | 1 1 | 49 | | 0.202183 | | 4 1 | 1 3 | 33 | | 0.114658 | | 4 1 | 2 3 | 34 | | 0.069431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.613052 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.613052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.064984 Printed all double excitations greater than 0.189148 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= 0.576947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457606 12.452088 2 0.578380 15.738512 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= 0.578380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457606 12.452090 2 0.578365 15.738102 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.863775722457547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8939 % Double Excitation Contribution (+/-): 0.0752 % / 1.0309 % ||T1||/||T2|| : 9.4556 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 | | 0.988326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.042843 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039502 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032436 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028453 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.021167 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5963 % Double Excitation Contribution (+/-): 0.2933 % / 95.1104 % ||T1||/||T2|| : 0.2195 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 | | 0.130886 | | 2 3 | 2 1 | 81 | | -0.069128 | | 3 2 | 1 1 | 49 | | -0.130886 | | 3 2 | 2 1 | 50 | | 0.069128 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.601838 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468447 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.468447 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.261899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.042878 Printed all double excitations greater than 0.195350 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457657 12.453483 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.984483269369804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.0748 % / 1.0258 % ||T1||/||T2|| : 9.4797 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 | | 0.988355 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.042669 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039424 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032371 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028384 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.021159 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.0916427202 Total MP2 energy: -123.4236646570 Total CC2 energy: -123.4252938146 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2715109 | 7.38819 | 59589.756 | 97.40 | | ^1A1 | 2 | 0.3370327 | 9.17113 | 73970.132 | 97.68 | | ^1A1 | 3 | 0.4817658 | 13.10951 | 105735.371 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2491697 | 6.78025 | 54686.431 | 99.49 | | ^3A1 | 2 | 0.3019614 | 8.21679 | 66272.857 | 99.59 | | ^3A1 | 3 | 0.4444590 | 12.09435 | 97547.484 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2707688 | 7.36799 | 59426.881 | 96.66 | | ^1B1 | 2 | 0.4287718 | 11.66747 | 94104.536 | 97.68 | | ^1B1 | 3 | 0.5414434 | 14.73343 | 118833.100 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2163267 | 5.88655 | 47478.226 | 99.65 | | ^3B1 | 2 | 0.3608434 | 9.81905 | 79195.972 | 99.47 | | ^3B1 | 3 | 0.5367614 | 14.60602 | 117805.517 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2707688 | 7.36799 | 59426.881 | 96.66 | | ^1B2 | 2 | 0.4287718 | 11.66747 | 94104.536 | 97.68 | | ^1B2 | 3 | 0.5414434 | 14.73343 | 118833.100 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2163267 | 5.88655 | 47478.226 | 99.65 | | ^3B2 | 2 | 0.3608434 | 9.81905 | 79195.972 | 99.47 | | ^3B2 | 3 | 0.5367614 | 14.60602 | 117805.517 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4736220 | 12.88791 | 103948.013 | 96.23 | | ^1A2 | 2 | 0.8360243 | 22.74938 | 183486.119 | 94.05 | | ^1A2 | 3 | 0.8377377 | 22.79600 | 183862.172 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4602466 | 12.52395 | 101012.452 | 99.54 | | ^3A2 | 2 | 0.8249876 | 22.44905 | 181063.838 | 98.61 | | ^3A2 | 3 | 0.8359312 | 22.74685 | 183465.691 | 98.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.1537829043 2 ^1A1 -123.0882610918 3 ^1A1 -122.9435280133 1 ^3A1 -123.1761241003 2 ^3A1 -123.1233324594 3 ^3A1 -122.9808347721 1 ^1B1 -123.1545250214 2 ^1B1 -122.9965219945 3 ^1B1 -122.8838503676 1 ^3B1 -123.2089670990 2 ^3B1 -123.0644504126 3 ^3B1 -122.8885323773 1 ^1B2 -123.1545250214 2 ^1B2 -122.9965219945 3 ^1B2 -122.8838503676 1 ^3B2 -123.2089670990 2 ^3B2 -123.0644504126 3 ^3B2 -122.8885323773 1 ^1A2 -122.9516718130 2 ^1A2 -122.5892695347 3 ^1A2 -122.5875561122 1 ^3A2 -122.9650472147 2 ^3A2 -122.6003062607 3 ^3A2 -122.5893626115 Total SCF energy: -123.0916427202 Total RSTAR energy: -123.4252938146 Total CCSD energy: -123.4331754224 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2705831 | 7.36294 | 59386.136 | 95.89 | | ^1A1 | 2 | 0.3340826 | 9.09085 | 73322.649 | 95.71 | | ^1A1 | 3 | 0.4792956 | 13.04230 | 105193.232 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2499775 | 6.80223 | 54863.721 | 99.22 | | ^3A1 | 2 | 0.3025518 | 8.23285 | 66402.454 | 99.29 | | ^3A1 | 3 | 0.4442046 | 12.08742 | 97491.631 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2683365 | 7.30181 | 58893.056 | 94.60 | | ^1B1 | 2 | 0.4279797 | 11.64592 | 93930.677 | 96.25 | | ^1B1 | 3 | 0.5357454 | 14.57837 | 117582.527 | 92.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2171782 | 5.90972 | 47665.106 | 99.38 | | ^3B1 | 2 | 0.3601411 | 9.79994 | 79041.840 | 99.07 | | ^3B1 | 3 | 0.5341938 | 14.53615 | 117241.987 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2683365 | 7.30181 | 58893.056 | 94.60 | | ^1B2 | 2 | 0.4279797 | 11.64592 | 93930.677 | 96.25 | | ^1B2 | 3 | 0.5357454 | 14.57837 | 117582.527 | 92.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2171782 | 5.90972 | 47665.106 | 99.38 | | ^3B2 | 2 | 0.3601411 | 9.79994 | 79041.840 | 99.07 | | ^3B2 | 3 | 0.5341938 | 14.53615 | 117241.987 | 98.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4631986 | 12.60428 | 101660.352 | 89.11 | | ^1A2 | 2 | 0.6471206 | 17.60905 | 142026.554 | 8.44 | | ^1A2 | 3 | 0.7330217 | 19.94654 | 160879.667 | 3.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4579931 | 12.46263 | 100517.856 | 99.04 | | ^3A2 | 2 | 0.6176993 | 16.80845 | 135569.318 | 6.62 | | ^3A2 | 3 | 0.7385825 | 20.09785 | 162100.113 | 17.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.1625922767 2 ^1A1 -123.0990928511 3 ^1A1 -122.9538797848 1 ^3A1 -123.1831979123 2 ^3A1 -123.1306235795 3 ^3A1 -122.9889708648 1 ^1B1 -123.1648389110 2 ^1B1 -123.0051957615 3 ^1B1 -122.8974300061 1 ^3B1 -123.2159972185 2 ^3B1 -123.0730342985 3 ^3B1 -122.8989816168 1 ^1B2 -123.1648389110 2 ^1B2 -123.0051957615 3 ^1B2 -122.8974300061 1 ^3B2 -123.2159972185 2 ^3B2 -123.0730342985 3 ^3B2 -122.8989816168 1 ^1A2 -122.9699767741 2 ^1A2 -122.7860548209 3 ^1A2 -122.7001537174 1 ^3A2 -122.9751823663 2 ^3A2 -122.8154761554 3 ^3A2 -122.6945929542 Total SCF energy: -123.0916427202 Total RSTAR energy: -123.4331754224 Total CC3 energy: -123.4421403517 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2692956 | 7.32791 | 59103.559 | 95.26 | | ^1A1 | 2 | 0.3330714 | 9.06333 | 73100.720 | 95.32 | | ^1A1 | 3 | 0.4777453 | 13.00011 | 104852.974 | 94.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2493087 | 6.78404 | 54716.945 | 99.10 | | ^3A1 | 2 | 0.3027462 | 8.23814 | 66445.099 | 99.20 | | ^3A1 | 3 | 0.4435226 | 12.06887 | 97341.967 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2673362 | 7.27459 | 58673.503 | 93.96 | | ^1B1 | 2 | 0.4269750 | 11.61858 | 93710.189 | 95.74 | | ^1B1 | 3 | 0.5334039 | 14.51466 | 117068.630 | 89.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2173846 | 5.91534 | 47710.413 | 99.31 | | ^3B1 | 2 | 0.3598541 | 9.79213 | 78978.849 | 98.94 | | ^3B1 | 3 | 0.5333133 | 14.51219 | 117048.743 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2673362 | 7.27459 | 58673.503 | 93.96 | | ^1B2 | 2 | 0.4269750 | 11.61858 | 93710.189 | 95.74 | | ^1B2 | 3 | 0.5334039 | 14.51466 | 117068.630 | 89.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2173846 | 5.91534 | 47710.413 | 99.31 | | ^3B2 | 2 | 0.3598541 | 9.79213 | 78978.849 | 98.94 | | ^3B2 | 3 | 0.5333133 | 14.51219 | 117048.743 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4595371 | 12.50464 | 100856.727 | 85.35 | | ^1A2 | 2 | 0.6106086 | 16.61551 | 134013.104 | 10.43 | | ^1A2 | 3 | 0.6949166 | 18.90964 | 152516.570 | 1.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4576571 | 12.45348 | 100444.119 | 98.90 | | ^3A2 | 2 | 0.5783646 | 15.73810 | 126936.363 | 4.60 | | ^3A2 | 3 | 0.7011488 | 19.07923 | 153884.368 | 10.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.1728447209 2 ^1A1 -123.1090689621 3 ^1A1 -122.9643950452 1 ^3A1 -123.1928316022 2 ^3A1 -123.1393942004 3 ^3A1 -122.9986177100 1 ^1B1 -123.1748041981 2 ^1B1 -123.0151653103 3 ^1B1 -122.9087364208 1 ^3B1 -123.2247557125 2 ^3B1 -123.0822862361 3 ^3B1 -122.9088270321 1 ^1B2 -123.1748041981 2 ^1B2 -123.0151653103 3 ^1B2 -122.9087364208 1 ^3B2 -123.2247557125 2 ^3B2 -123.0822862361 3 ^3B2 -122.9088270321 1 ^1A2 -122.9826032875 2 ^1A2 -122.8315317161 3 ^1A2 -122.7472237220 1 ^3A2 -122.9844832694 2 ^3A2 -122.8637757225 3 ^3A2 -122.7409915726 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30561.172 7668.715 Date and time (Linux) : Wed Jan 22 13:32:12 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 29 minutes 29 seconds Total wall time used in DALTON: 2 hours 7 minutes 51 seconds Date and time (Linux) : Wed Jan 22 13:32:12 2020 Host name : nazare089.cluster