************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 13:34:14 2020 Host name : nazare040.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 3.100 ******************************************************************* *********** 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 1.13733596 Isotope 1 5 : 0.00000000 0.00000000 -1.96266404 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9626640362 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.757279 0.000000 1.000000 0.000000 IC 18.757279 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26943.09 MHz ( 0.898725 cm-1) @ Nuclear repulsion energy : 14.516129032258 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 0.42270349 1.07440504 3.58382946 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.27 seconds Total CPU time used in HERMIT: 4.58 seconds Total wall time used in HERMIT: 1.16 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 -26.383408 -7.696827 -1.653813 -0.794890 -0.428162 -0.228001 Huckel EWMO eigenvalues for symmetry : 2 -0.746872 -0.293028 Huckel EWMO eigenvalues for symmetry : 3 -0.746872 -0.293028 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:34:16 2020 Host name : nazare040.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 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -123.980792900 1.65D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.989610 @ MULPOP B 0.65; F -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.071326709 6.96D-01 -9.05D-02 5 1 1 0 Virial theorem: -V/T = 2.012233 @ MULPOP B 0.42; F -0.42; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.089423052 1.82D-01 -1.81D-02 5 1 1 0 Virial theorem: -V/T = 2.001191 @ MULPOP B 0.47; F -0.47; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.091878496 5.19D-02 -2.46D-03 5 1 1 0 Virial theorem: -V/T = 2.003246 @ MULPOP B 0.45; F -0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.092435891 2.16D-02 -5.57D-04 5 1 1 0 Virial theorem: -V/T = 2.003210 @ MULPOP B 0.45; F -0.45; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.092555151 4.63D-03 -1.19D-04 5 1 1 0 Virial theorem: -V/T = 2.003192 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 7 -124.092559632 6.54D-04 -4.48D-06 5 1 1 0 Virial theorem: -V/T = 2.003207 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 8 -124.092559708 8.09D-05 -7.58D-08 5 1 1 0 Virial theorem: -V/T = 2.003207 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 9 -124.092559708 8.14D-06 -8.06D-10 5 1 1 0 Virial theorem: -V/T = 2.003206 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 10 -124.092559708 1.88D-06 -7.45D-12 5 1 1 0 Virial theorem: -V/T = 2.003206 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 11 -124.092559708 4.86D-07 -5.12D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.092559708335 4.86D-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 -26.27999169 -7.79213727 -1.53550138 -0.70422547 -0.45326285 0.11892438 0.12440635 0.29984201 0.36206659 0.41551852 0.48728410 0.63726781 0.71289328 1.05345254 1.06156399 1.12989726 1.16921005 1.23605743 1.53160249 1.76838257 1.78643081 2.13401670 2.30041154 2.37971461 2.48131592 2 B1 -0.62181535 0.03600484 0.20047154 0.42323762 0.64476077 0.73710919 1.08318537 1.19201895 1.35971963 1.50084647 2.19914038 2.34751012 2.42830748 3.35522023 3.72243059 3.88879221 4.00831546 4.05785660 4.59419030 4.90277908 5.34317636 3 B2 -0.62181535 0.03600484 0.20047154 0.42323762 0.64476077 0.73710919 1.08318537 1.19201895 1.35971963 1.50084647 2.19914038 2.34751012 2.42830748 3.35522023 3.72243059 3.88879221 4.00831546 4.05785660 4.59419030 4.90277908 5.34317636 4 A2 0.36206659 1.06156399 1.16921005 1.78643081 2.37971461 3.35291530 3.38561482 3.92574797 4.86720844 5.00539600 5.46931550 11.99940643 12.03075524 15.02320961 15.37824616 31.45253698 E(LUMO) : 0.03600484 au (symmetry 3) - E(HOMO) : -0.45326285 au (symmetry 1) ------------------------------------------ gap : 0.48926769 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.075 1.774 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.092559708335 @ Nuclear repulsion: 14.516129032258 @ Electronic energy: -138.608688740593 @ Final gradient norm: 0.000000485872 Date and time (Linux) : Wed Jan 22 13:34:17 2020 Host name : nazare040.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 -0.0000 0.9984 -0.0049 0.0023 -0.0046 0.1570 -0.0151 2 B :s -0.0000 -0.0092 0.0939 -0.5493 -0.8344 1.0109 -0.2908 3 B :s -0.0000 -0.0096 -0.0026 -0.0674 0.0318 4.7024 -0.3839 4 B :s 0.0000 0.0193 -0.0169 0.1380 -0.0842 -5.3160 0.7516 5 B :s 0.0001 0.0026 -0.0121 0.1519 -0.0801 -8.4250 0.0892 6 B :pz 0.0001 0.0327 0.0869 -0.2108 0.4649 -0.1846 -0.3607 7 B :pz -0.0001 -0.0184 -0.0004 -0.0177 -0.0134 0.0213 -0.6061 8 B :pz 0.0002 -0.0207 -0.0369 0.1166 -0.0257 0.0569 2.9494 9 B :pz -0.0000 -0.0081 -0.0168 0.0640 -0.0766 0.1094 -1.4961 10 B :dxx -0.0000 0.0011 -0.0009 0.0038 -0.0031 -0.2004 0.0137 11 B :dyy -0.0000 0.0011 -0.0009 0.0038 -0.0031 -0.2004 0.0137 12 B :dzz 0.0000 0.0012 0.0040 -0.0023 0.0026 -0.2046 0.0272 13 B :dxx 0.0000 -0.0033 -0.0038 -0.0102 0.0072 1.5875 -0.1303 14 B :dyy 0.0000 -0.0033 -0.0038 -0.0102 0.0072 1.5875 -0.1303 15 B :dzz -0.0002 -0.0046 0.0007 -0.0379 0.0310 1.6124 -0.1629 16 B :dxx -0.0000 -0.0005 -0.0034 -0.0116 0.0086 1.6056 -0.0991 17 B :dyy -0.0000 -0.0005 -0.0034 -0.0116 0.0086 1.6056 -0.0991 18 B :dzz 0.0000 -0.0007 0.0014 -0.0052 0.0184 1.7481 0.0521 19 B :fxxz -0.0000 0.0009 -0.0002 0.0001 -0.0002 0.0018 -0.0143 20 B :fyyz -0.0000 0.0009 -0.0002 0.0001 -0.0002 0.0018 -0.0143 21 B :fzzz -0.0000 0.0009 0.0016 -0.0022 0.0010 0.0001 -0.0144 22 B :fxxz -0.0000 0.0009 0.0007 -0.0055 -0.0022 0.0010 -0.2934 23 B :fyyz -0.0000 0.0009 0.0007 -0.0055 -0.0022 0.0010 -0.2934 24 B :fzzz -0.0001 0.0006 0.0027 -0.0080 -0.0012 0.0261 -0.2760 25 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0005 -0.0656 0.0048 26 B :g500 -0.0000 0.0004 0.0001 0.0009 -0.0010 -0.1312 0.0097 27 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0011 -0.1332 0.0138 28 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0005 -0.0656 0.0048 29 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0011 -0.1332 0.0138 30 B :g500 0.0000 0.0003 0.0007 0.0010 -0.0006 -0.0659 0.0094 31 F :s 1.0017 0.0001 -0.0079 0.0002 0.0002 0.0017 0.0106 32 F :s 0.0066 0.0007 0.9361 0.1654 0.0494 0.0668 0.2145 33 F :s -0.0001 -0.0001 0.0066 0.0093 -0.0028 -0.0122 -0.0820 34 F :s -0.0023 -0.0002 -0.0063 -0.0031 0.0044 0.0863 0.0318 35 F :s -0.0029 0.0018 -0.0058 0.0356 0.0247 -0.2720 0.3759 36 F :pz -0.0041 -0.0010 -0.0385 0.7702 -0.3932 0.0465 -0.1747 37 F :pz 0.0022 0.0013 0.0043 -0.0056 0.0027 0.0320 0.0512 38 F :pz 0.0020 -0.0034 -0.0211 -0.0132 0.0041 -0.1603 -0.2361 39 F :pz 0.0010 -0.0003 0.0050 0.0113 -0.0349 0.2601 0.1701 46 F :dxx 0.0002 -0.0002 0.0043 0.0053 -0.0027 0.0097 -0.0578 47 F :dyy 0.0002 -0.0002 0.0043 0.0053 -0.0027 0.0097 -0.0578 48 F :dzz 0.0003 0.0006 0.0093 -0.0097 0.0032 -0.0096 -0.0566 52 F :fxxz -0.0001 0.0004 0.0018 0.0011 -0.0008 0.0177 0.0214 53 F :fyyz -0.0001 0.0004 0.0018 0.0011 -0.0008 0.0177 0.0214 54 F :fzzz -0.0001 0.0003 0.0008 0.0037 -0.0018 0.0176 0.0239 Orbital 8 9 10 11 12 13 14 1 B :s -0.0299 -0.0000 -0.1470 0.3033 -0.0216 -0.0189 -0.2536 2 B :s -0.4064 -0.0000 -0.2796 0.8514 -0.0686 -0.2766 -1.4553 3 B :s -0.9053 -0.0000 -5.7061 9.7621 -0.3202 -1.3567 -8.9173 4 B :s 0.6604 0.0000 10.7694 -14.1602 0.4967 4.6596 19.6738 5 B :s 2.0523 0.0000 3.8937 -10.0415 0.5119 -1.8602 2.4908 6 B :pz -0.7298 0.0000 0.3514 0.2725 -1.0707 -0.7896 -0.1549 7 B :pz 0.9378 0.0000 -0.5488 -0.3893 -2.7472 -1.1713 -1.3077 8 B :pz -4.5645 -0.0000 3.6391 2.5443 11.7894 6.4560 8.5639 9 B :pz 1.7259 0.0000 -0.2447 -0.0037 -0.7837 -1.1193 0.1032 10 B :dxx 0.0198 -0.1302 0.2016 -0.4332 -0.0220 0.1222 0.3766 11 B :dyy 0.0198 0.1302 0.2016 -0.4332 -0.0220 0.1222 0.3766 12 B :dzz 0.0620 0.0000 0.2671 -0.3927 0.1510 -0.1565 0.2765 13 B :dxx -0.2246 0.7441 -1.7324 3.3862 0.1503 -0.9098 -3.0607 14 B :dyy -0.2246 -0.7441 -1.7324 3.3862 0.1503 -0.9098 -3.0607 15 B :dzz -0.4018 -0.0000 -2.0921 3.1557 -0.9580 0.7766 -2.5231 16 B :dxx -0.4870 -0.6616 -1.6315 2.6607 -0.2604 0.3626 -1.2494 17 B :dyy -0.4870 0.6616 -1.6315 2.6607 -0.2604 0.3626 -1.2494 18 B :dzz -0.1866 -0.0000 0.0085 3.7929 0.6266 0.0224 0.6063 19 B :fxxz 0.0207 0.0001 0.0008 0.0010 -0.0541 -0.0176 -0.0097 20 B :fyyz 0.0207 -0.0001 0.0008 0.0010 -0.0541 -0.0176 -0.0097 21 B :fzzz 0.0246 -0.0000 -0.0106 -0.0095 -0.0582 -0.0240 -0.0242 22 B :fxxz 0.4240 -0.0042 -0.2896 -0.1934 -1.2173 -0.5721 -0.5515 23 B :fyyz 0.4240 0.0042 -0.2896 -0.1934 -1.2173 -0.5721 -0.5515 24 B :fzzz 0.4534 -0.0000 -0.0982 -0.0720 -1.2776 -0.3803 -0.3335 25 B :g500 0.0052 -0.0624 0.0626 -0.1437 -0.0157 0.0538 0.1259 26 B :g500 0.0105 -0.0000 0.1252 -0.2875 -0.0314 0.1075 0.2518 27 B :g500 0.0264 -0.0621 0.1564 -0.2666 0.0579 -0.0261 0.2174 28 B :g500 0.0052 0.0624 0.0626 -0.1437 -0.0157 0.0538 0.1259 29 B :g500 0.0264 0.0621 0.1564 -0.2666 0.0579 -0.0261 0.2174 30 B :g500 0.0240 0.0000 0.1087 -0.1154 0.0636 -0.0640 0.1024 31 F :s -0.0102 0.0000 -0.0101 -0.0161 -0.0183 0.0422 -0.1268 32 F :s 0.0850 0.0000 -0.2425 -0.1975 -0.0803 0.0544 -0.1441 33 F :s 0.0987 -0.0000 0.1303 0.1804 0.2457 -0.4305 1.6404 34 F :s 0.0070 -0.0000 0.5900 0.5518 0.2491 0.3273 2.2989 35 F :s -0.3447 0.0000 -4.0671 -3.7425 -2.3461 -0.2038 -15.6539 36 F :pz -0.4116 0.0000 0.0767 0.0022 0.0291 -0.4275 -0.0437 37 F :pz -0.1042 0.0000 0.0184 0.0562 -0.0184 0.4190 0.1101 38 F :pz 0.4369 -0.0000 -0.2731 -0.3352 0.1721 -2.0469 -0.5629 39 F :pz -0.4013 -0.0000 1.7426 1.1901 -0.3196 2.5795 3.7251 40 F :dxx 0.0042 -0.0005 0.0017 0.0046 0.0090 -0.0165 0.0473 41 F :dyy 0.0042 0.0005 0.0017 0.0046 0.0090 -0.0165 0.0473 42 F :dzz 0.0038 -0.0000 0.0051 0.0065 0.0018 -0.0129 0.0524 43 F :dxx 0.0086 -0.0011 0.0108 0.0170 0.0157 -0.0258 0.1213 44 F :dyy 0.0086 0.0011 0.0108 0.0170 0.0157 -0.0258 0.1213 45 F :dzz 0.0026 0.0000 0.0100 0.0048 0.0253 -0.0393 0.1181 46 F :dxx 0.0747 -0.0029 0.2291 0.2547 0.1949 -0.1910 1.5908 47 F :dyy 0.0747 0.0029 0.2291 0.2547 0.1949 -0.1910 1.5908 48 F :dzz 0.0465 0.0000 0.0938 0.1467 0.2671 -0.3739 1.4126 49 F :fxxz -0.0015 -0.0000 0.0051 0.0039 -0.0034 0.0123 0.0031 50 F :fyyz -0.0015 0.0000 0.0051 0.0039 -0.0034 0.0123 0.0031 51 F :fzzz -0.0014 0.0000 0.0030 0.0023 -0.0040 0.0111 0.0014 52 F :fxxz -0.0438 0.0012 0.0246 0.0326 -0.0353 0.2125 0.0427 53 F :fyyz -0.0438 -0.0012 0.0246 0.0326 -0.0353 0.2125 0.0427 54 F :fzzz -0.0446 0.0000 0.0402 0.0408 -0.0237 0.2200 0.0611 55 F :g500 0.0010 -0.0002 0.0002 0.0011 0.0039 -0.0066 0.0157 56 F :g500 0.0021 0.0000 0.0003 0.0022 0.0079 -0.0132 0.0315 57 F :g500 0.0028 -0.0003 0.0043 0.0048 0.0039 -0.0087 0.0364 58 F :g500 0.0010 0.0002 0.0002 0.0011 0.0039 -0.0066 0.0157 59 F :g500 0.0028 0.0003 0.0043 0.0048 0.0039 -0.0087 0.0364 60 F :g500 0.0017 -0.0000 0.0029 0.0037 -0.0011 -0.0019 0.0199 Orbital 15 10 B :dxx -0.3505 11 B :dyy 0.3505 13 B :dxx 2.4507 14 B :dyy -2.4507 16 B :dxx -0.5824 17 B :dyy 0.5824 22 B :fxxz 0.0617 23 B :fyyz -0.0617 25 B :g500 -0.1854 27 B :g500 -0.1861 28 B :g500 0.1854 29 B :g500 0.1861 46 F :dxx 0.0273 47 F :dyy -0.0273 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1230 -0.7165 -0.5712 -0.1411 1.3724 0.0129 -0.0686 2 B :px -0.0034 -0.1403 0.9193 -0.0543 2.5056 -0.1022 0.0042 3 B :px 0.0407 0.7488 -4.4873 0.2748 -11.0758 0.5634 0.0218 4 B :px 0.0061 -0.5993 1.9220 -0.1252 1.1148 0.3949 -0.0950 5 B :dxz -0.0049 0.0103 0.0016 -0.2902 -0.0269 -0.0469 -0.6778 6 B :dxz -0.0141 -0.0593 -0.0265 1.6748 0.1971 0.3829 4.7691 7 B :dxz -0.0203 0.0387 0.0290 -1.5383 -0.2081 0.7205 -1.3303 8 B :fxxx -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002 9 B :fxyy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002 10 B :fxzz -0.0028 -0.0038 0.0231 -0.0013 0.0532 -0.0118 -0.0040 11 B :fxxx -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249 12 B :fxyy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249 13 B :fxzz -0.0106 -0.0733 0.4419 -0.0345 1.1663 0.0366 0.0548 14 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573 15 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573 16 B :g500 -0.0014 0.0054 0.0017 -0.1386 -0.0140 -0.0301 -0.3594 17 F :px -0.9397 0.2187 0.0408 0.2460 0.0254 0.4080 -0.2808 18 F :px 0.0083 0.0282 -0.0246 -0.0178 0.0315 -0.8532 0.1870 19 F :px -0.0007 -0.1371 0.1165 0.1138 -0.1345 3.9285 -0.8243 20 F :px -0.0334 0.1196 -0.0337 0.2829 0.2335 -2.4784 0.6847 22 F :dxz 0.0027 0.0012 0.0026 0.0025 0.0008 -0.0036 -0.0120 23 F :dxz 0.0139 0.0036 0.0129 0.0067 0.0031 0.0124 -0.0560 24 F :fxxx -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017 25 F :fxyy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017 26 F :fxzz -0.0007 0.0007 -0.0005 -0.0007 0.0009 -0.0168 0.0038 27 F :fxxx -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783 28 F :fxyy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783 29 F :fxzz -0.0025 0.0146 -0.0141 -0.0162 0.0122 -0.4073 0.0712 Orbital 8 9 10 11 1 B :px 0.0000 0.0906 1.1340 -0.0141 2 B :px -0.0000 0.1675 -2.1102 0.0863 3 B :px -0.0000 -0.7379 10.0216 -0.1460 4 B :px -0.0000 -0.0917 -1.2502 0.2122 5 B :dxz -0.0000 -0.1434 0.0131 -0.4517 6 B :dxz 0.0000 1.0223 -0.0222 2.3882 7 B :dxz 0.0000 -0.6958 0.0889 0.3084 8 B :fxxx 0.0259 -0.0164 -0.0725 0.0128 9 B :fxyy -0.0777 -0.0164 -0.0725 0.0128 10 B :fxzz 0.0000 0.0823 -0.0805 -0.0598 11 B :fxxx -0.2174 0.2446 -1.4834 -0.0079 12 B :fxyy 0.6521 0.2446 -1.4834 -0.0079 13 B :fxzz 0.0000 -0.7301 -1.4167 0.5670 14 B :g500 -0.0010 -0.0734 0.0014 -0.2001 15 B :g500 0.0030 -0.0734 0.0014 -0.2001 16 B :g500 -0.0000 -0.0858 0.0008 -0.2254 17 F :px 0.0000 0.1187 0.0486 -0.5057 18 F :px -0.0000 -0.1064 -0.0334 -1.2644 19 F :px -0.0000 0.4350 0.1500 5.4805 20 F :px -0.0000 0.6211 -0.1901 -1.5857 21 F :dxz 0.0000 0.0109 0.0023 0.0008 22 F :dxz -0.0000 0.0059 0.0053 0.1243 23 F :dxz -0.0000 0.0179 0.0321 1.2160 24 F :fxxx 0.0001 0.0002 -0.0001 -0.0252 25 F :fxyy -0.0002 0.0002 -0.0001 -0.0252 26 F :fxzz 0.0000 -0.0068 -0.0013 -0.0243 27 F :fxxx -0.0010 -0.0515 -0.0144 -0.5923 28 F :fxyy 0.0029 -0.0515 -0.0144 -0.5923 29 F :fxzz -0.0000 -0.0138 -0.0093 -0.6008 30 F :g500 0.0000 0.0030 -0.0002 -0.0235 31 F :g500 -0.0000 0.0030 -0.0002 -0.0235 32 F :g500 0.0000 0.0015 -0.0001 -0.0231 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1230 -0.7165 -0.5712 -0.1411 1.3724 0.0129 -0.0686 2 B :py -0.0034 -0.1403 0.9193 -0.0543 2.5056 -0.1022 0.0042 3 B :py 0.0407 0.7488 -4.4873 0.2748 -11.0758 0.5634 0.0218 4 B :py 0.0061 -0.5993 1.9220 -0.1252 1.1148 0.3949 -0.0950 5 B :dyz -0.0049 0.0103 0.0016 -0.2902 -0.0269 -0.0469 -0.6778 6 B :dyz -0.0141 -0.0593 -0.0265 1.6748 0.1971 0.3829 4.7691 7 B :dyz -0.0203 0.0387 0.0290 -1.5383 -0.2081 0.7205 -1.3303 8 B :fxxy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002 9 B :fyyy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002 10 B :fyzz -0.0028 -0.0038 0.0231 -0.0013 0.0532 -0.0118 -0.0040 11 B :fxxy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249 12 B :fyyy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249 13 B :fyzz -0.0106 -0.0733 0.4419 -0.0345 1.1663 0.0366 0.0548 14 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573 15 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573 16 B :g500 -0.0014 0.0054 0.0017 -0.1386 -0.0140 -0.0301 -0.3594 17 F :py -0.9397 0.2187 0.0408 0.2460 0.0254 0.4080 -0.2808 18 F :py 0.0083 0.0282 -0.0246 -0.0178 0.0315 -0.8532 0.1870 19 F :py -0.0007 -0.1371 0.1165 0.1138 -0.1345 3.9285 -0.8243 20 F :py -0.0334 0.1196 -0.0337 0.2829 0.2335 -2.4784 0.6847 22 F :dyz 0.0027 0.0012 0.0026 0.0025 0.0008 -0.0036 -0.0120 23 F :dyz 0.0139 0.0036 0.0129 0.0067 0.0031 0.0124 -0.0560 24 F :fxxy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017 25 F :fyyy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017 26 F :fyzz -0.0007 0.0007 -0.0005 -0.0007 0.0009 -0.0168 0.0038 27 F :fxxy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783 28 F :fyyy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783 29 F :fyzz -0.0025 0.0146 -0.0141 -0.0162 0.0122 -0.4073 0.0712 Orbital 8 9 10 11 1 B :py 0.0000 0.0906 1.1340 -0.0141 2 B :py -0.0000 0.1675 -2.1102 0.0863 3 B :py -0.0000 -0.7379 10.0216 -0.1460 4 B :py -0.0000 -0.0917 -1.2502 0.2122 5 B :dyz -0.0000 -0.1434 0.0131 -0.4517 6 B :dyz 0.0000 1.0223 -0.0222 2.3882 7 B :dyz 0.0000 -0.6958 0.0889 0.3084 8 B :fxxy -0.0777 -0.0164 -0.0725 0.0128 9 B :fyyy 0.0259 -0.0164 -0.0725 0.0128 10 B :fyzz 0.0000 0.0823 -0.0805 -0.0598 11 B :fxxy 0.6521 0.2446 -1.4834 -0.0079 12 B :fyyy -0.2174 0.2446 -1.4834 -0.0079 13 B :fyzz 0.0000 -0.7301 -1.4167 0.5670 14 B :g500 0.0030 -0.0734 0.0014 -0.2001 15 B :g500 -0.0010 -0.0734 0.0014 -0.2001 16 B :g500 -0.0000 -0.0858 0.0008 -0.2254 17 F :py -0.0000 0.1187 0.0486 -0.5057 18 F :py -0.0000 -0.1064 -0.0334 -1.2644 19 F :py -0.0000 0.4350 0.1500 5.4805 20 F :py -0.0000 0.6211 -0.1901 -1.5857 21 F :dyz 0.0000 0.0109 0.0023 0.0008 22 F :dyz -0.0000 0.0059 0.0053 0.1243 23 F :dyz -0.0000 0.0179 0.0321 1.2160 24 F :fxxy -0.0002 0.0002 -0.0001 -0.0252 25 F :fyyy 0.0001 0.0002 -0.0001 -0.0252 26 F :fyzz 0.0000 -0.0068 -0.0013 -0.0243 27 F :fxxy 0.0029 -0.0515 -0.0144 -0.5923 28 F :fyyy -0.0010 -0.0515 -0.0144 -0.5923 29 F :fyzz -0.0000 -0.0138 -0.0093 -0.6008 30 F :g500 -0.0000 0.0030 -0.0002 -0.0235 31 F :g500 0.0000 0.0030 -0.0002 -0.0235 32 F :g500 0.0000 0.0015 -0.0001 -0.0231 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2604 0.7010 -0.0985 -0.0056 -1.6134 0.0000 0.0050 2 B :dxy -1.4882 -4.9014 0.6996 -0.0406 7.0243 -0.0000 0.0096 3 B :dxy 1.3233 1.1647 -0.1211 -0.1332 -0.8535 0.0000 -0.0316 4 B :fxyz -0.0002 0.0105 0.1163 0.0467 -0.0160 0.0000 -0.1500 5 B :fxyz 0.0083 -0.1234 -0.9711 -0.5207 0.0279 0.0000 0.0372 6 B :g500 0.1248 0.3708 -0.0522 -0.0071 -0.7294 -0.2887 0.1013 7 B :g500 0.1248 0.3708 -0.0522 -0.0071 -0.7294 0.2887 0.1013 8 B :g500 0.1243 0.3723 -0.0602 0.0391 -0.7333 -0.0000 -0.6084 10 F :dxy 0.0023 -0.0050 -0.0154 0.0991 -0.0036 -0.0000 0.0256 11 F :dxy 0.0059 -0.0546 -0.2171 1.0705 -0.0551 -0.0000 0.2277 12 F :fxyz 0.0001 0.0010 0.0031 -0.0001 -0.0011 -0.0000 -0.0264 13 F :fxyz -0.0024 -0.0011 -0.0085 0.0019 0.0061 -0.0000 0.2485 14 F :g500 0.0003 0.0010 0.0036 -0.0231 0.0014 -0.0003 -0.0027 15 F :g500 0.0003 0.0010 0.0036 -0.0231 0.0014 0.0003 -0.0027 16 F :g500 0.0005 0.0012 0.0046 -0.0225 0.0002 -0.0000 -0.0084 Orbital 8 9 10 1 B :dxy 0.0033 -0.0317 0.3500 2 B :dxy -0.0615 1.4179 5.3631 3 B :dxy 0.0199 -0.1465 -0.4908 4 B :fxyz -1.1923 0.0440 -0.0195 5 B :fxyz 0.5977 0.1321 -0.0103 6 B :g500 -0.0081 -0.2024 -0.6756 7 B :g500 -0.0081 -0.2024 -0.6756 8 B :g500 0.1084 0.1004 -0.7207 9 F :dxy -0.0014 -0.0471 0.0110 10 F :dxy -0.0271 -0.0270 0.0047 11 F :dxy -0.1061 0.0322 -0.0286 12 F :fxyz -0.0038 -0.0830 0.0138 13 F :fxyz 0.0216 0.9970 -0.1698 14 F :g500 0.0003 -0.0317 0.0076 15 F :g500 0.0003 -0.0317 0.0076 16 F :g500 -0.0052 -0.0283 0.0035 Total CPU time used in SIRIUS : 3.17 seconds Total wall time used in SIRIUS : 1.80 seconds Date and time (Linux) : Wed Jan 22 13:34:17 2020 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2800 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7921 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.4574916288731430 Iter. 1: Coupled cluster CC2 energy : -124.4569656865545397 Iter. 2: Coupled cluster CC2 energy : -124.4634589030047636 Iter. 3: Coupled cluster CC2 energy : -124.4668444880783653 Iter. 4: Coupled cluster CC2 energy : -124.4673663658565630 Iter. 5: Coupled cluster CC2 energy : -124.4674573963900741 Iter. 6: Coupled cluster CC2 energy : -124.4675235648395528 Iter. 7: Coupled cluster CC2 energy : -124.4675405040603806 Iter. 8: Coupled cluster CC2 energy : -124.4675359940925148 Iter. 9: Coupled cluster CC2 energy : -124.4675355592072492 Iter. 10: Coupled cluster CC2 energy : -124.4675352041715968 Iter. 11: Coupled cluster CC2 energy : -124.4675350380806549 Iter. 12: Coupled cluster CC2 energy : -124.4675348443343808 Iter. 13: Coupled cluster CC2 energy : -124.4675347564514709 Iter. 14: Coupled cluster CC2 energy : -124.4675347037430981 Iter. 15: Coupled cluster CC2 energy : -124.4675346860028213 Iter. 16: Coupled cluster CC2 energy : -124.4675346830356375 CC2 energy converged to within 0.10D-07 is -124.467534683036 Final 2-norm of the CC vector function: 5.89301826D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0925597083 Total MP2 energy: -124.4574916289 Total CC2 energy: -124.4675346830 +--------------------------------------------+ ! 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.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2639082057 7.1813075827 2 0.2690254545 7.3205550045 3 0.3479687209 9.4687105566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.203626477291394 @@ 1 2 -124.198509228541482 @@ 1 3 -124.119565962166376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2010 % Double Excitation Contribution : 8.7990 % ||T1||/||T2|| : 3.2195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.640893 | | 2 2 | 2 1 | 167 | | 0.201245 | | 3 3 | 1 1 | 197 | | -0.640863 | | 3 3 | 2 1 | 198 | | -0.201232 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | -0.061549 | | 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | 0.061546 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.093651 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.093647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.190998 Printed all double excitations greater than 0.059326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2135 % Double Excitation Contribution : 10.7865 % ||T1||/||T2|| : 2.8759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.610057 | | 2 2 | 2 1 | 167 | | 0.192413 | | 3 3 | 1 1 | 197 | | 0.610023 | | 3 3 | 2 1 | 198 | | 0.192398 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.090750 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.152930 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.090745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.188906 Printed all double excitations greater than 0.065686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2945 % Double Excitation Contribution : 4.7055 % ||T1||/||T2|| : 4.5002 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 | | 0.890732 | | 1 1 | 3 3 | 113 | | 0.240292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058681 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.046711 | | 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.051266 | | 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.051265 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.047872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043384 -------------------------- 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.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2546110464 6.9283190073 2 0.2611086903 7.1051288917 3 0.2671566174 7.2697013612 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.212923636651240 @@ 1 2 -124.206425992758298 @@ 1 3 -124.200378065601697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8029 % Double Excitation Contribution (+/-): 1.6143 % / 1.5828 % ||T1||/||T2|| : 5.5026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.655313 | | 2 2 | 2 1 | 167 | | 0.202113 | | 3 3 | 1 1 | 197 | | 0.655349 | | 3 3 | 2 1 | 198 | | 0.202126 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5515 % Double Excitation Contribution (+/-): 1.0352 % / 2.4133 % ||T1||/||T2|| : 5.2913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.659078 | | 2 2 | 2 1 | 167 | | 0.203650 | | 3 3 | 1 1 | 197 | | -0.659050 | | 3 3 | 2 1 | 198 | | -0.203648 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.080493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.037141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1807 % Double Excitation Contribution (+/-): 0.2620 % / 0.5573 % ||T1||/||T2|| : 11.0025 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 | | 0.233791 | | 1 1 | 2 3 | 112 | | 0.763959 | | 1 1 | 3 3 | 113 | | 0.556204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 9 2 1 | 57 9 | (-) 1605 | 0.003717 | | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005547 | | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.006535 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.004303 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.010189 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009167 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.004514 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.009757 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.010805 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013046 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.004004 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.003631 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005447 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005067 | | 1 1 1 1 | 15 2 3 2 | 125 57 | (-) 7807 | -0.004231 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.004918 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.004016 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.006169 | | 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | -0.004092 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.004942 | | 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | 0.004366 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.013413 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.004487 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.008140 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.006947 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.006875 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.007357 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.005729 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.005850 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006910 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.005944 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.016202 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.014235 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | 0.004587 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.004000 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.006921 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.007789 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.007040 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.007695 | | 2 1 2 1 | 6 2 1 2 | 171 57 | (-) 14592 | -0.004026 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.012407 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.005085 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (+) 13919 | 0.003890 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.004080 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.004552 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.003958 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.004401 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.006997 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.004561 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.007506 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004607 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.004795 | | 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | 0.003860 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004066 | | 2 1 2 1 | 1 13 1 3 | 166 123 | (-) 13818 | 0.003716 | | 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | 0.004293 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.005943 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.016202 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.014236 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | 0.004587 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.004000 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.006921 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.007789 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.007040 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.007695 | | 3 1 3 1 | 6 2 1 2 | 202 57 | (-) 20358 | -0.004026 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.012407 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.005086 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (+) 19561 | 0.003889 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.004080 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.004552 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.003958 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.004401 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.006996 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.004561 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.007505 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004607 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.004795 | | 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | 0.003859 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004066 | | 3 1 3 1 | 1 13 1 3 | 197 123 | (-) 19429 | 0.003716 | | 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | 0.004292 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.011150 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.005863 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.005052 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.004312 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.008431 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.005050 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.005690 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.003759 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.005863 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.005052 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.004312 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.008431 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.005050 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.005690 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.003759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.003621 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2106465006 5.7319828595 2 0.3818540342 10.3907768355 3 0.3983707648 10.8402199380 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.256888182466398 @@ 2 2 -124.085680648882644 @@ 2 3 -124.069163918271400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5036 % Double Excitation Contribution : 4.4964 % ||T1||/||T2|| : 4.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.197040 | | 2 1 | 1 3 | 63 | | 0.905120 | | 2 1 | 2 3 | 64 | | 0.273317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.049745 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053393 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.055295 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8845 % Double Excitation Contribution : 8.1155 % ||T1||/||T2|| : 3.3648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.300538 | | 1 2 | 2 1 | 95 | | 0.761726 | | 1 2 | 3 1 | 96 | | 0.316163 | | 2 1 | 1 2 | 32 | | -0.334799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 3 3 | 76 131 | 21396 | -0.058993 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.099152 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.082634 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.065519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2162 % Double Excitation Contribution : 7.7838 % ||T1||/||T2|| : 3.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.327203 | | 2 1 | 1 2 | 32 | | 0.770055 | | 2 1 | 2 2 | 33 | | 0.241359 | | 2 1 | 1 3 | 63 | | 0.288744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.058795 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058350 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.063024 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.066313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.192058 Printed all double excitations greater than 0.055799 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1112764162 3.0279853140 2 0.3464433530 9.4272031842 3 0.3704518802 10.0805084439 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.356258266861232 @@ 2 2 -124.121091330083985 @@ 2 3 -124.097082802819045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5361 % Double Excitation Contribution (+/-): 0.1122 % / 0.3517 % ||T1||/||T2|| : 14.6478 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 | | 0.908993 | | 2 1 | 2 3 | 64 | | 0.381149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.014052 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.014909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2500 % Double Excitation Contribution (+/-): 0.7779 % / 1.9721 % ||T1||/||T2|| : 5.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.880383 | | 2 1 | 2 2 | 33 | | 0.313409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.040085 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.042228 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.036861 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.042735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3481 % Double Excitation Contribution (+/-): 0.7428 % / 1.9091 % ||T1||/||T2|| : 6.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.293982 | | 1 2 | 2 1 | 95 | | -0.817211 | | 1 2 | 3 1 | 96 | | -0.376157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.049168 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | 0.038301 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | -0.043460 | | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.032852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032570 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2106465006 5.7319828595 2 0.3818540342 10.3907768355 3 0.3983707648 10.8402199380 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.256888182466383 @@ 3 2 -124.085680648882615 @@ 3 3 -124.069163918271414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5036 % Double Excitation Contribution : 4.4964 % ||T1||/||T2|| : 4.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.197040 | | 3 1 | 1 3 | 63 | | 0.905120 | | 3 1 | 2 3 | 64 | | 0.273317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.049745 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061188 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.055295 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.053393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8845 % Double Excitation Contribution : 8.1155 % ||T1||/||T2|| : 3.3648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.300538 | | 1 3 | 2 1 | 111 | | 0.761726 | | 1 3 | 3 1 | 112 | | 0.316163 | | 3 1 | 1 2 | 32 | | -0.334799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.082634 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.099152 | | 4 1 2 1 | 7 43 1 3 | 100 153 | 25028 | -0.058993 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.065519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2162 % Double Excitation Contribution : 7.7838 % ||T1||/||T2|| : 3.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.327203 | | 3 1 | 1 2 | 32 | | 0.770055 | | 3 1 | 2 2 | 33 | | 0.241359 | | 3 1 | 1 3 | 63 | | 0.288744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.066313 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058350 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.063024 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.058795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.192058 Printed all double excitations greater than 0.055799 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1112764162 3.0279853140 2 0.3464433530 9.4272031842 3 0.3704518802 10.0805084439 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.356258266861218 @@ 3 2 -124.121091330083985 @@ 3 3 -124.097082802819017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5361 % Double Excitation Contribution (+/-): 0.1122 % / 0.3517 % ||T1||/||T2|| : 14.6478 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 | | 0.908993 | | 3 1 | 2 3 | 64 | | 0.381149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.014052 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.014909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2500 % Double Excitation Contribution (+/-): 0.7779 % / 1.9721 % ||T1||/||T2|| : 5.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.880383 | | 3 1 | 2 2 | 33 | | 0.313409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.042735 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.036861 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.042228 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.040085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3481 % Double Excitation Contribution (+/-): 0.7428 % / 1.9091 % ||T1||/||T2|| : 6.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.293982 | | 1 3 | 2 1 | 111 | | -0.817211 | | 1 3 | 3 1 | 112 | | -0.376157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | -0.043460 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.049168 | | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.032852 | | 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | -0.038301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032570 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2639084166 7.1813133203 2 0.2654648332 7.2236655696 3 0.4956380287 13.4869968287 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.203626266436800 @@ 4 2 -124.202069849864642 @@ 4 3 -123.971896654311124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5631 % Double Excitation Contribution : 10.4369 % ||T1||/||T2|| : 2.9294 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 | | 0.635096 | | 2 3 | 2 1 | 81 | | 0.199425 | | 3 2 | 1 1 | 49 | | 0.635096 | | 3 2 | 2 1 | 50 | | 0.199425 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.096457 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089152 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089152 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.189276 Printed all double excitations greater than 0.064612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1992 % Double Excitation Contribution : 9.8008 % ||T1||/||T2|| : 3.0337 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 | | 0.637571 | | 2 3 | 2 1 | 81 | | 0.198847 | | 3 2 | 1 1 | 49 | | -0.637571 | | 3 2 | 2 1 | 50 | | -0.198847 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.085813 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.085813 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.085813 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.189947 Printed all double excitations greater than 0.062612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9146 % Double Excitation Contribution : 10.0854 % ||T1||/||T2|| : 2.9859 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 | | 0.205992 | | 2 3 | 2 1 | 81 | | -0.630850 | | 3 2 | 1 1 | 49 | | 0.205992 | | 3 2 | 2 1 | 50 | | -0.630850 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.092615 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.083332 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.083332 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.092615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.189647 Printed all double excitations greater than 0.063515 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611094544 7.1051496854 2 0.2651328580 7.2146320646 3 0.4963027469 13.5050847308 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.206425228604047 @@ 4 2 -124.202401825078113 @@ 4 3 -123.971231936118869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5515 % Double Excitation Contribution (+/-): 1.0352 % / 2.4133 % ||T1||/||T2|| : 5.2913 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 | | 0.659065 | | 2 3 | 2 1 | 81 | | 0.203647 | | 3 2 | 1 1 | 49 | | 0.659065 | | 3 2 | 2 1 | 50 | | 0.203647 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.042147 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038348 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038348 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.037140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3042 % Double Excitation Contribution (+/-): 1.0617 % / 2.6340 % ||T1||/||T2|| : 5.1047 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 | | 0.659081 | | 2 3 | 2 1 | 81 | | 0.204427 | | 3 2 | 1 1 | 49 | | -0.659081 | | 3 2 | 2 1 | 50 | | -0.204427 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.048123 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040528 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.040528 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.048123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0572 % Double Excitation Contribution (+/-): 1.3110 % / 2.6318 % ||T1||/||T2|| : 4.9358 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 | | 0.207690 | | 2 3 | 2 1 | 81 | | -0.653842 | | 3 2 | 1 1 | 49 | | 0.207690 | | 3 2 | 2 1 | 50 | | -0.653842 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.047781 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.042973 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.042973 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.047781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196018 Printed all double excitations greater than 0.039713 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4675346830356375 Iter. 1: Coupled cluster CCSD energy : -124.4513084947120234 Iter. 2: Coupled cluster CCSD energy : -124.4603146395625970 Iter. 3: Coupled cluster CCSD energy : -124.4664017887694030 Iter. 4: Coupled cluster CCSD energy : -124.4656668030155515 Iter. 5: Coupled cluster CCSD energy : -124.4657715634223365 Iter. 6: Coupled cluster CCSD energy : -124.4656764055752802 Iter. 7: Coupled cluster CCSD energy : -124.4656407565634311 Iter. 8: Coupled cluster CCSD energy : -124.4656356190259316 Iter. 9: Coupled cluster CCSD energy : -124.4656372840057230 Iter. 10: Coupled cluster CCSD energy : -124.4656355299032242 Iter. 11: Coupled cluster CCSD energy : -124.4656357071205690 Iter. 12: Coupled cluster CCSD energy : -124.4656355741599469 Iter. 13: Coupled cluster CCSD energy : -124.4656355932025349 Iter. 14: Coupled cluster CCSD energy : -124.4656355107286743 Iter. 15: Coupled cluster CCSD energy : -124.4656355005179762 Iter. 16: Coupled cluster CCSD energy : -124.4656355156008232 Iter. 17: Coupled cluster CCSD energy : -124.4656355167145847 CCSD energy converged to within 0.10D-07 is -124.465635516715 Final 2-norm of the CC vector function: 3.72779757D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0925597083 Total RSTAR energy: -124.4675346830 Total CCSD energy: -124.4656355167 +--------------------------------------------+ ! 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 0.2931469672 7.9769347535 2 0.3129632165 8.5161623277 3 0.3612407840 9.8298617657 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.172488549549030 @@ 1 2 -124.152672300216807 @@ 1 3 -124.104394732717140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7451 % Double Excitation Contribution : 8.2549 % ||T1||/||T2|| : 3.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.642952 | | 2 2 | 2 1 | 167 | | 0.195188 | | 3 3 | 1 1 | 197 | | -0.642952 | | 3 3 | 2 1 | 198 | | -0.195188 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.063348 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.063348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.191567 Printed all double excitations greater than 0.057463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9293 % Double Excitation Contribution : 7.0707 % ||T1||/||T2|| : 3.6253 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 | | 0.448129 | | 1 1 | 3 3 | 113 | | 0.251329 | | 2 2 | 1 1 | 166 | | 0.538399 | | 3 3 | 1 1 | 197 | | 0.538399 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.070969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.192800 Printed all double excitations greater than 0.053182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9029 % Double Excitation Contribution : 9.0971 % ||T1||/||T2|| : 3.1611 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 | | -0.256460 | | 1 1 | 2 3 | 112 | | 0.723318 | | 2 2 | 1 1 | 166 | | -0.341842 | | 3 3 | 1 1 | 197 | | -0.341842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.060623 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.065273 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.074412 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.091143 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.074412 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.091143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060323 -------------------------- 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 0.2722449536 7.4081620312 2 0.2792324499 7.5983014770 3 0.2885804526 7.8526735701 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.193390563131857 @@ 1 2 -124.186403066856187 @@ 1 3 -124.177055064155212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9943 % Double Excitation Contribution (+/-): 0.1867 % / 0.8191 % ||T1||/||T2|| : 9.9212 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 | | 0.219170 | | 1 1 | 2 3 | 112 | | 0.769021 | | 1 1 | 3 3 | 113 | | 0.569325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.004633 | | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.006510 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.005822 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.009308 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.008496 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.006262 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.012277 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011047 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.016651 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.004615 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.004604 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005424 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005626 | | 1 1 1 1 | 15 2 3 2 | 125 57 | (-) 7807 | -0.004026 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.004821 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.005733 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005351 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008398 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (+) 6613 | -0.004143 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.004937 | | 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | -0.004029 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005091 | | 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | 0.004570 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.004187 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | 0.004048 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (-) 6963 | -0.004258 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | 0.004375 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.015973 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.005973 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.014486 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.009398 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008458 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.010564 | | 1 1 1 1 | 9 2 3 3 | 119 112 | (-) 7133 | 0.004622 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008965 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005551 | | 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | 0.004446 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009094 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.004365 | | 1 1 1 1 | 11 3 3 3 | 121 113 | (-) 7373 | 0.004041 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010131 | | 1 1 1 1 | 13 8 3 3 | 123 118 | (-) 7621 | 0.004260 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.010911 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.014770 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005438 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005613 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006978 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.004763 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006121 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.008133 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.011110 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.004376 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005472 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.004542 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.005882 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.007271 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.005503 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004798 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.004157 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004545 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.010911 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.014770 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005438 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005613 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006978 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.004763 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006121 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.008133 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.011110 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.004376 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005472 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.004542 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.005882 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.007271 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.005503 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004798 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.004157 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004545 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.011989 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.006063 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009660 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.006547 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.007905 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.004278 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006065 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.004676 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.004755 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | -0.005112 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.013168 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007142 | | 2 2 1 1 | 8 1 3 3 | 70 63 | (-) 28356 | -0.004090 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.006859 | | 2 2 1 1 | 6 2 3 3 | 68 64 | (-) 28220 | -0.004171 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.004776 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.009055 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.005848 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.004920 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.004180 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.011989 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.006063 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009660 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.006547 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.007905 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.004278 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006065 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.004676 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.004755 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | -0.005112 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.013168 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007142 | | 3 3 1 1 | 8 1 3 3 | 70 63 | (-) 41886 | -0.004090 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.006859 | | 3 3 1 1 | 6 2 3 3 | 68 64 | (-) 41750 | -0.004171 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.004776 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.009055 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.005848 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.004920 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.004180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.004011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5416 % Double Excitation Contribution (+/-): 1.0010 % / 1.4574 % ||T1||/||T2|| : 6.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.653477 | | 3 3 | 1 1 | 197 | | 0.653477 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.034083 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.034083 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.038153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.031359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3760 % Double Excitation Contribution (+/-): 0.7507 % / 1.8733 % ||T1||/||T2|| : 6.0918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.661343 | | 2 2 | 2 1 | 167 | | 0.198393 | | 3 3 | 1 1 | 197 | | -0.661343 | | 3 3 | 2 1 | 198 | | -0.198393 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.033387 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.033199 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.033387 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.033199 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032398 ******************************************************************************* -------------------------- 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 0.2150215487 5.8510339738 2 0.3911216697 10.6429620271 3 0.4074536308 11.0873772956 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.250613968061145 @@ 2 2 -124.074513847011417 @@ 2 3 -124.058181885909534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8250 % Double Excitation Contribution : 6.1750 % ||T1||/||T2|| : 3.8980 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 | | 0.900034 | | 2 1 | 2 3 | 64 | | 0.278706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.063369 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.076812 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.051621 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.068901 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.051621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7562 % Double Excitation Contribution : 9.2438 % ||T1||/||T2|| : 3.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.225260 | | 1 2 | 2 1 | 95 | | 0.716524 | | 1 2 | 3 1 | 96 | | 0.378561 | | 2 1 | 1 2 | 32 | | -0.390235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074811 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.067800 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.061348 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.066887 | | 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.068549 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.190532 Printed all double excitations greater than 0.060807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5853 % Double Excitation Contribution : 10.4147 % ||T1||/||T2|| : 2.9329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.390777 | | 1 2 | 3 1 | 96 | | 0.204753 | | 2 1 | 1 2 | 32 | | 0.715450 | | 2 1 | 2 2 | 33 | | 0.218264 | | 2 1 | 1 3 | 63 | | 0.248929 | | 2 1 | 2 3 | 64 | | -0.218574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084361 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.064754 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.114082 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.074930 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.077739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.189299 Printed all double excitations greater than 0.064544 ******************************************************************************* -------------------------- 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 0.1190216159 3.2387429201 2 0.3564300204 9.6989542303 3 0.3782047523 10.2914748244 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.346613900792377 @@ 2 2 -124.109205496267620 @@ 2 3 -124.087430764431858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3892 % Double Excitation Contribution (+/-): 0.0902 % / 0.5206 % ||T1||/||T2|| : 12.7561 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 | | 0.907923 | | 2 1 | 2 3 | 64 | | 0.380640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016616 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2043 % Double Excitation Contribution (+/-): 0.5069 % / 2.2889 % ||T1||/||T2|| : 5.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.228319 | | 2 1 | 1 2 | 32 | | 0.859138 | | 2 1 | 2 2 | 33 | | 0.309938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034568 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.041650 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.034609 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.052160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6913 % Double Excitation Contribution (+/-): 0.3951 % / 1.9136 % ||T1||/||T2|| : 6.5050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.231842 | | 1 2 | 2 1 | 95 | | -0.779593 | | 1 2 | 3 1 | 96 | | -0.439657 | | 2 1 | 1 2 | 32 | | 0.243883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.032009 | | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.040514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030389 ******************************************************************************* -------------------------- 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 0.2150215487 5.8510339738 2 0.3911216697 10.6429620271 3 0.4074536308 11.0873772956 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.250613968061160 @@ 3 2 -124.074513847011431 @@ 3 3 -124.058181885909548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8250 % Double Excitation Contribution : 6.1750 % ||T1||/||T2|| : 3.8980 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 | | 0.900034 | | 3 1 | 2 3 | 64 | | 0.278706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.063369 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.076812 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.051621 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.068901 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.051621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7562 % Double Excitation Contribution : 9.2438 % ||T1||/||T2|| : 3.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.225260 | | 1 3 | 2 1 | 111 | | 0.716524 | | 1 3 | 3 1 | 112 | | 0.378561 | | 3 1 | 1 2 | 32 | | -0.390235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.074811 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.067800 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.066887 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.061348 | | 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.068549 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.190532 Printed all double excitations greater than 0.060807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5853 % Double Excitation Contribution : 10.4147 % ||T1||/||T2|| : 2.9329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.390777 | | 1 3 | 3 1 | 112 | | 0.204753 | | 3 1 | 1 2 | 32 | | 0.715450 | | 3 1 | 2 2 | 33 | | 0.218264 | | 3 1 | 1 3 | 63 | | 0.248929 | | 3 1 | 2 3 | 64 | | -0.218574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084361 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.064754 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.114082 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.077739 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.074930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.189299 Printed all double excitations greater than 0.064544 ******************************************************************************* -------------------------- 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 0.1190216159 3.2387429201 2 0.3564300204 9.6989542303 3 0.3782047523 10.2914748244 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.346613900792391 @@ 3 2 -124.109205496267634 @@ 3 3 -124.087430764431858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3892 % Double Excitation Contribution (+/-): 0.0902 % / 0.5206 % ||T1||/||T2|| : 12.7561 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 | | 0.907923 | | 3 1 | 2 3 | 64 | | 0.380640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016616 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2043 % Double Excitation Contribution (+/-): 0.5069 % / 2.2889 % ||T1||/||T2|| : 5.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.228319 | | 3 1 | 1 2 | 32 | | 0.859138 | | 3 1 | 2 2 | 33 | | 0.309938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034568 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.041650 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.034609 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.052160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6913 % Double Excitation Contribution (+/-): 0.3951 % / 1.9136 % ||T1||/||T2|| : 6.5050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.231842 | | 1 3 | 2 1 | 111 | | -0.779593 | | 1 3 | 3 1 | 112 | | -0.439657 | | 3 1 | 1 2 | 32 | | 0.243883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.032009 | | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.040514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030389 ******************************************************************************* -------------------------- 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 0.2931479151 7.9769605479 2 0.2959798643 8.0540218048 3 0.4133350625 11.2474191938 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.172487601624795 @@ 4 2 -124.169655652455049 @@ 4 3 -124.052300454189961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7008 % Double Excitation Contribution : 9.2992 % ||T1||/||T2|| : 3.1231 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 | | 0.639277 | | 2 3 | 2 1 | 81 | | 0.194090 | | 3 2 | 1 1 | 49 | | 0.639277 | | 3 2 | 2 1 | 50 | | 0.194090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.095211 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.062981 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.062981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5727 % Double Excitation Contribution : 7.4273 % ||T1||/||T2|| : 3.5304 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 | | 0.646270 | | 2 3 | 2 1 | 81 | | 0.194897 | | 3 2 | 1 1 | 49 | | -0.646270 | | 3 2 | 2 1 | 50 | | -0.194897 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.063893 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.063893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2748 % Double Excitation Contribution : 85.7252 % ||T1||/||T2|| : 0.4081 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 | | 0.090576 | | 3 2 | 1 1 | 49 | | 0.090576 | | 4 1 | 1 3 | 33 | | -0.333899 | | 4 1 | 2 3 | 34 | | 0.105496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.778467 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.300634 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.300634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.075564 Printed all double excitations greater than 0.185176 ******************************************************************************* -------------------------- 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 0.2885799538 7.8526599981 2 0.2925983565 7.9620062976 3 0.3968025236 10.7975459257 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.177055562915058 @@ 4 2 -124.173037160225562 @@ 4 3 -124.068832993094148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3760 % Double Excitation Contribution (+/-): 0.7506 % / 1.8734 % ||T1||/||T2|| : 6.0918 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 | | 0.661348 | | 2 3 | 2 1 | 81 | | 0.198378 | | 3 2 | 1 1 | 49 | | 0.661348 | | 3 2 | 2 1 | 50 | | 0.198378 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.033387 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.033201 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.033387 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.033201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6955 % Double Excitation Contribution (+/-): 0.7671 % / 2.5374 % ||T1||/||T2|| : 5.4094 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 | | 0.660386 | | 2 3 | 2 1 | 81 | | 0.199086 | | 3 2 | 1 1 | 49 | | -0.660386 | | 3 2 | 2 1 | 50 | | -0.199086 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.055589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3739 % Double Excitation Contribution (+/-): 2.7994 % / 87.8268 % ||T1||/||T2|| : 0.3216 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 | | 0.207515 | | 3 2 | 1 1 | 49 | | -0.207515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.781500 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.318980 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.318980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.061234 Printed all double excitations greater than 0.190396 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4656355167145847 Iter. 1: Coupled cluster CC3 energy : -124.4832888431708966 Iter. 2: Coupled cluster CC3 energy : -124.4822882335168970 Iter. 3: Coupled cluster CC3 energy : -124.4832488759579832 Iter. 4: Coupled cluster CC3 energy : -124.4837429682529972 Iter. 5: Coupled cluster CC3 energy : -124.4837149925316879 Iter. 6: Coupled cluster CC3 energy : -124.4836777233844032 Iter. 7: Coupled cluster CC3 energy : -124.4836890572911443 Iter. 8: Coupled cluster CC3 energy : -124.4836873088251252 Iter. 9: Coupled cluster CC3 energy : -124.4836871639295026 Iter. 10: Coupled cluster CC3 energy : -124.4836873533571264 Iter. 11: Coupled cluster CC3 energy : -124.4836873581909913 CC3 energy converged to within 0.10D-07 is -124.483687358191 Final 2-norm of the CC vector function: 2.13167984D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0925597083 Total RSTAR energy: -124.4656355167 Total CC3 energy: -124.4836873582 +--------------------------------------------+ ! 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= 0.361241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2743895430 7.4665192787 2 0.2865400168 7.7971504875 3 0.3507564843 9.5445694584 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.209297815157768 @@ 1 2 -124.197147341434430 @@ 1 3 -124.132930873891965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0889 % Double Excitation Contribution : 14.9111 % ||T1||/||T2|| : 2.3888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.615256 | | 2 2 | 2 1 | 167 | | 0.201273 | | 3 3 | 1 1 | 197 | | -0.615256 | | 3 3 | 2 1 | 198 | | -0.201273 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.092141 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.092141 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.104209 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.104209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.184487 Printed all double excitations greater than 0.077230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6378 % Double Excitation Contribution : 16.3622 % ||T1||/||T2|| : 2.2609 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 | | 0.341128 | | 1 1 | 3 3 | 113 | | 0.214632 | | 2 2 | 1 1 | 166 | | 0.534024 | | 3 3 | 1 1 | 197 | | 0.534024 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.097983 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.177789 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.097983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8852 Printed all single excitations greater than 0.182907 Printed all double excitations greater than 0.080900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7838 % Double Excitation Contribution : 12.2162 % ||T1||/||T2|| : 2.6806 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 | | -0.246121 | | 1 1 | 2 3 | 112 | | 0.811370 | | 1 1 | 3 3 | 113 | | 0.213738 | | 2 2 | 1 1 | 166 | | -0.191163 | | 3 3 | 1 1 | 197 | | -0.191163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073338 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.076025 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.095406 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.107004 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095406 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.107004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.187386 Printed all double excitations greater than 0.069903 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= 0.350756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274528 7.470295 2 0.286790 7.803965 3 0.350828 9.546505 Converged root to diff. -0.000071 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.132859760574917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1446 % Double Excitation Contribution : 14.8554 % ||T1||/||T2|| : 2.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.615472 | | 2 2 | 2 1 | 167 | | 0.201293 | | 3 3 | 1 1 | 197 | | -0.615472 | | 3 3 | 2 1 | 198 | | -0.201293 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.091956 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.091956 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.103801 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.103801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.184548 Printed all double excitations greater than 0.077086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7424 % Double Excitation Contribution : 16.2576 % ||T1||/||T2|| : 2.2696 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 | | 0.341612 | | 1 1 | 3 3 | 113 | | 0.214770 | | 2 2 | 1 1 | 166 | | 0.534367 | | 3 3 | 1 1 | 197 | | 0.534367 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.097513 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.176682 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.097513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8855 Printed all single excitations greater than 0.183022 Printed all double excitations greater than 0.080642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8010 % Double Excitation Contribution : 12.1990 % ||T1||/||T2|| : 2.6828 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 | | -0.246253 | | 1 1 | 2 3 | 112 | | 0.810968 | | 1 1 | 3 3 | 113 | | 0.213543 | | 2 2 | 1 1 | 166 | | -0.192121 | | 3 3 | 1 1 | 197 | | -0.192121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073259 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.075961 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.095337 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.106962 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095337 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.106962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.187404 Printed all double excitations greater than 0.069854 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= 0.286790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275358 7.492877 2 0.288208 7.842535 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= 0.288208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275340 7.492381 2 0.288177 7.841693 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.195510433609954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4722 % Double Excitation Contribution : 14.5278 % ||T1||/||T2|| : 2.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.616810 | | 2 2 | 2 1 | 167 | | 0.201191 | | 3 3 | 1 1 | 197 | | -0.616810 | | 3 3 | 2 1 | 198 | | -0.201191 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.090864 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.090864 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.101563 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.101563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.184902 Printed all double excitations greater than 0.076231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3245 % Double Excitation Contribution : 15.6755 % ||T1||/||T2|| : 2.3194 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 | | 0.344213 | | 1 1 | 3 3 | 113 | | 0.215568 | | 2 2 | 1 1 | 166 | | 0.536327 | | 3 3 | 1 1 | 197 | | 0.536327 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.094877 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.170584 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.094877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8873 Printed all single excitations greater than 0.183657 Printed all double excitations greater than 0.079185 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275495 7.496598 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275494 7.496582 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.208193030575785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5332 % Double Excitation Contribution : 14.4668 % ||T1||/||T2|| : 2.4315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.617048 | | 2 2 | 2 1 | 167 | | 0.201213 | | 3 3 | 1 1 | 197 | | -0.617048 | | 3 3 | 2 1 | 198 | | -0.201213 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.090667 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.090667 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.101118 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.101118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.184968 Printed all double excitations greater than 0.076071 -------------------------- 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 1 2.67954292D-01 1.45721567D-04 *** CCRED WARNING **** COMPLEX VALUE. 2 2.67954292D-01-1.45721567D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.26795429 2 0.26795429 3 0.27470570 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 1.457216D-04 2 -1.457216D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.288580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2665415685 7.2529650290 2 0.2678461534 7.2884645906 3 0.2734266114 7.4403165749 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.217145789668038 @@ 1 2 -124.215841204744947 @@ 1 3 -124.210260746831651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8006 % Double Excitation Contribution (+/-): 2.5665 % / 2.6329 % ||T1||/||T2|| : 4.2700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.646123 | | 2 2 | 2 1 | 167 | | 0.206363 | | 3 3 | 1 1 | 197 | | 0.646123 | | 3 3 | 2 1 | 198 | | 0.206363 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048639 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.046664 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.048639 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.046664 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.085961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4069 % Double Excitation Contribution (+/-): 0.3217 % / 1.2714 % ||T1||/||T2|| : 7.8595 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 | | 0.221637 | | 1 1 | 2 3 | 112 | | 0.766342 | | 1 1 | 3 3 | 113 | | 0.554478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.007398 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006336 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.011101 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009067 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.006344 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.014627 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.012485 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.018362 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.005571 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005612 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005993 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.005116 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.006492 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.007159 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009514 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.005303 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.017265 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.006294 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015543 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.009785 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008727 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.011158 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.009074 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005648 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009952 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010396 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.007026 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.018314 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.019422 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | 0.006643 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007115 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.006882 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.007776 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.005136 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006532 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.015228 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.010456 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005371 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005556 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006762 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006095 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.018499 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010628 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.013798 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.005516 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.007653 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.007026 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.018314 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.019422 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | 0.006643 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007115 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.006882 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.007776 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.005136 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006532 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.015228 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.010456 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005371 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005556 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006762 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006095 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.018499 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010628 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.013798 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.005516 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.007653 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.011882 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.017541 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.008045 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.010155 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.006573 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010846 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005273 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006352 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006238 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | -0.005742 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014024 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007433 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007120 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007306 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.017526 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.011817 | | 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | -0.005754 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.008784 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.006721 | | 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.005754 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.017541 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.008045 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.010155 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.006573 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010846 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005273 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006352 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006238 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | -0.005742 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014024 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007433 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007120 | | 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.005754 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007306 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.017526 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.011817 | | 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | 0.005754 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.008784 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.006721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.005049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5078 % Double Excitation Contribution (+/-): 1.5417 % / 3.9504 % ||T1||/||T2|| : 4.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.648049 | | 2 2 | 2 1 | 167 | | 0.208160 | | 3 3 | 1 1 | 197 | | -0.648049 | | 3 3 | 2 1 | 198 | | -0.208160 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048320 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.048156 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.048320 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.048156 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.094477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194430 Printed all double excitations greater than 0.046871 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= 0.273427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266655 7.256059 2 0.267918 7.290411 3 0.273567 7.444147 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= 0.273567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266657 7.256098 2 0.267917 7.290400 3 0.273569 7.444185 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.210118576863294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8338 % Double Excitation Contribution (+/-): 2.5420 % / 2.6242 % ||T1||/||T2|| : 4.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.646091 | | 2 2 | 2 1 | 167 | | 0.206277 | | 3 3 | 1 1 | 197 | | 0.646091 | | 3 3 | 2 1 | 198 | | 0.206277 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048466 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.046575 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.048466 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.046575 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.085282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4068 % Double Excitation Contribution (+/-): 0.3220 % / 1.2712 % ||T1||/||T2|| : 7.8592 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 | | 0.221561 | | 1 1 | 2 3 | 112 | | 0.765914 | | 1 1 | 3 3 | 113 | | 0.554278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.007387 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006332 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.011083 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009061 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.006344 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.014610 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.012462 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.018349 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.005562 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005607 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005990 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.005113 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.006487 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.007156 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009515 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.005300 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.017246 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.006289 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015531 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.009777 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008720 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.011148 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.009067 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005643 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009944 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010389 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.007032 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.018275 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.019303 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | 0.006633 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007066 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.006874 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.007749 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.005134 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006531 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.015265 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.010328 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005374 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005531 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006800 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006129 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.018571 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010625 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.013933 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.005518 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.007685 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.007032 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.018275 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.019303 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | 0.006633 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007066 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.006874 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.007749 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.005134 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006531 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.015265 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.010328 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005374 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005531 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006800 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006129 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.018571 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010625 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.013933 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.005518 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.007685 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.012080 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.017485 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.008023 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.010145 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.006570 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010828 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005268 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006347 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006232 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | -0.005740 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014016 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007431 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007117 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007308 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.017522 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.011837 | | 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | -0.005797 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.008783 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.006728 | | 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.005797 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.017485 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.008023 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.010145 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.006570 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010828 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005268 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006347 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006232 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | -0.005740 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014016 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007431 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007117 | | 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.005797 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007308 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.017522 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.011837 | | 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | 0.005797 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.008783 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.006728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.005049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5428 % Double Excitation Contribution (+/-): 1.5324 % / 3.9247 % ||T1||/||T2|| : 4.1623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.648201 | | 2 2 | 2 1 | 167 | | 0.208100 | | 3 3 | 1 1 | 197 | | -0.648201 | | 3 3 | 2 1 | 198 | | -0.208100 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048170 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.048046 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.048170 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.048046 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.093841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194466 Printed all double excitations greater than 0.046721 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= 0.267917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266700 7.257276 2 0.267932 7.290801 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.215755336800143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8458 % Double Excitation Contribution (+/-): 2.5333 % / 2.6209 % ||T1||/||T2|| : 4.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.646050 | | 2 2 | 2 1 | 167 | | 0.206221 | | 3 3 | 1 1 | 197 | | 0.646050 | | 3 3 | 2 1 | 198 | | 0.206221 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048396 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.046545 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.048396 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.046545 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.085052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4038 % Double Excitation Contribution (+/-): 0.3231 % / 1.2731 % ||T1||/||T2|| : 7.8518 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 | | 0.221514 | | 1 1 | 2 3 | 112 | | 0.765629 | | 1 1 | 3 3 | 113 | | 0.554088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.007386 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006332 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.011079 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009058 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.006343 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.014607 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.012457 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.018345 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | 0.005560 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005605 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005988 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.005112 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.006488 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.007156 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009515 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.005300 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.017239 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.006287 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015525 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.009773 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008717 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.011144 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.009064 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.005641 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009940 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.010385 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.007051 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.018296 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.019267 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | 0.006642 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007048 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.006877 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.007740 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | 0.005134 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | 0.006531 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.015317 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.010259 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (+) 13919 | 0.005063 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005381 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005518 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006840 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006164 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.018647 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010644 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.014035 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.005520 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.007712 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.007051 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.018296 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.019267 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | 0.006642 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007048 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.006877 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.007740 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | 0.005134 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | 0.006531 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.015317 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.010259 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (+) 19561 | 0.005063 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005381 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005518 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006840 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006164 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.018647 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010644 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.014035 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.005520 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.007712 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.012250 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.017470 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.008014 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.010139 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.006567 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010824 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005266 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006344 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006234 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | -0.005741 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014015 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007432 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007115 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007315 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.017547 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.011866 | | 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | -0.005832 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.008793 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.006739 | | 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.005832 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.017470 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.008014 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.010139 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.006567 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010824 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005266 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006344 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006234 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | -0.005741 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014015 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007432 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007115 | | 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.005832 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007315 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.017547 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.011866 | | 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | 0.005832 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.008793 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.006739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.005054 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266688 7.256937 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.216999837232464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8458 % Double Excitation Contribution (+/-): 2.5333 % / 2.6209 % ||T1||/||T2|| : 4.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.646050 | | 2 2 | 2 1 | 167 | | 0.206221 | | 3 3 | 1 1 | 197 | | 0.646050 | | 3 3 | 2 1 | 198 | | 0.206221 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.048396 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.046545 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.048396 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.046545 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.085052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045406 ******************************************************************************* -------------------------- 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= 0.407454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2122332408 5.7751602575 2 0.3747519962 10.1975205510 3 0.3916376686 10.6570030720 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.271454117393858 @@ 2 2 -124.108935362031346 @@ 2 3 -124.092049689567176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0104 % Double Excitation Contribution : 7.9896 % ||T1||/||T2|| : 3.3936 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 | | 0.892543 | | 2 1 | 2 3 | 64 | | 0.269536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.058041 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065928 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077836 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080808 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.066406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9854 % Double Excitation Contribution : 25.0146 % ||T1||/||T2|| : 1.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.423784 | | 1 2 | 3 1 | 96 | | 0.245284 | | 2 1 | 1 2 | 32 | | -0.644496 | | 2 1 | 2 2 | 33 | | -0.198703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125156 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.135534 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.132575 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.243332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8975 Printed all single excitations greater than 0.173188 Printed all double excitations greater than 0.100029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8758 % Double Excitation Contribution : 18.1242 % ||T1||/||T2|| : 2.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.624334 | | 1 2 | 3 1 | 96 | | 0.350814 | | 2 1 | 1 2 | 32 | | 0.394970 | | 2 1 | 1 3 | 63 | | 0.196927 | | 2 1 | 2 3 | 64 | | -0.203364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.111230 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.093132 | | 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.089856 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.104459 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.113264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8955 Printed all single excitations greater than 0.180971 Printed all double excitations greater than 0.085145 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= 0.391638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212290 5.776718 2 0.375017 10.204739 3 0.391804 10.661519 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= 0.391804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212290 5.776703 2 0.375015 10.204668 3 0.391802 10.661475 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.091885355519963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0312 % Double Excitation Contribution : 7.9688 % ||T1||/||T2|| : 3.3984 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 | | 0.892642 | | 2 1 | 2 3 | 64 | | 0.269590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.057727 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065918 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077865 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080690 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.066110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2439 % Double Excitation Contribution : 24.7561 % ||T1||/||T2|| : 1.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.428245 | | 1 2 | 3 1 | 96 | | 0.247649 | | 2 1 | 1 2 | 32 | | -0.642818 | | 2 1 | 2 2 | 33 | | -0.198164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124878 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.135166 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.130602 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.240923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8979 Printed all single excitations greater than 0.173486 Printed all double excitations greater than 0.099511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9735 % Double Excitation Contribution : 18.0265 % ||T1||/||T2|| : 2.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.622498 | | 1 2 | 3 1 | 96 | | 0.349499 | | 2 1 | 1 2 | 32 | | 0.399244 | | 2 1 | 1 3 | 63 | | 0.197969 | | 2 1 | 2 3 | 64 | | -0.203773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.110684 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.092328 | | 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.089189 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.103780 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.111794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8954 Printed all single excitations greater than 0.181078 Printed all double excitations greater than 0.084915 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= 0.375015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212349 5.778321 2 0.375283 10.211979 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= 0.375283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212349 5.778297 2 0.375279 10.211867 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.108408135694177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0524 % Double Excitation Contribution : 7.9476 % ||T1||/||T2|| : 3.4033 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 | | 0.892739 | | 2 1 | 2 3 | 64 | | 0.269664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.057396 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065919 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077892 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080572 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.065801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.191888 Printed all double excitations greater than 0.056383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5053 % Double Excitation Contribution : 24.4947 % ||T1||/||T2|| : 1.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.432866 | | 1 2 | 3 1 | 96 | | 0.249974 | | 2 1 | 1 2 | 32 | | -0.640953 | | 2 1 | 2 2 | 33 | | -0.197606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124748 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.134830 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.128584 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.238347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8982 Printed all single excitations greater than 0.173788 Printed all double excitations greater than 0.098984 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212885 5.792892 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212883 5.792854 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.270803892146802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2356 % Double Excitation Contribution : 7.7644 % ||T1||/||T2|| : 3.4466 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 | | 0.893507 | | 2 1 | 2 3 | 64 | | 0.270587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065913 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078038 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.079554 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.063144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.192079 Printed all double excitations greater than 0.055729 ******************************************************************************* -------------------------- 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= 0.378205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204884773 3.2786582482 2 0.3414059410 9.2901282332 3 0.3722566578 10.1296189395 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.363198880909053 @@ 2 2 -124.142281417150656 @@ 2 3 -124.111430700415070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1275 % Double Excitation Contribution (+/-): 0.1450 % / 0.7275 % ||T1||/||T2|| : 10.6591 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 | | 0.909735 | | 2 1 | 2 3 | 64 | | 0.374287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0559 % Double Excitation Contribution (+/-): 1.7277 % / 6.2164 % ||T1||/||T2|| : 3.4041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.867511 | | 2 1 | 2 2 | 33 | | 0.318713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059282 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.083835 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.103372 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.072317 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.079233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.191892 Printed all double excitations greater than 0.056370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5794 % Double Excitation Contribution (+/-): 1.0219 % / 4.3987 % ||T1||/||T2|| : 4.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.197786 | | 1 2 | 2 1 | 95 | | -0.786343 | | 1 2 | 3 1 | 96 | | -0.474970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.056078 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | -0.050617 | | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.059852 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.049028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046564 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= 0.372257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120494 3.278808 2 0.341500 9.292677 3 0.372297 10.130730 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.111389860362166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1281 % Double Excitation Contribution (+/-): 0.1448 % / 0.7270 % ||T1||/||T2|| : 10.6629 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 | | 0.909731 | | 2 1 | 2 3 | 64 | | 0.374302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1069 % Double Excitation Contribution (+/-): 1.7128 % / 6.1802 % ||T1||/||T2|| : 3.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.867646 | | 2 1 | 2 2 | 33 | | 0.318749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059281 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.083196 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.102666 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.072243 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.078724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.191945 Printed all double excitations greater than 0.056189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6081 % Double Excitation Contribution (+/-): 1.0149 % / 4.3770 % ||T1||/||T2|| : 4.1888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.198029 | | 1 2 | 2 1 | 95 | | -0.786331 | | 1 2 | 3 1 | 96 | | -0.474825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.055966 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | -0.050490 | | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | 0.059767 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.048599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.194533 Printed all double excitations greater than 0.046441 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= 0.341500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120535 3.279919 2 0.341959 9.305178 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= 0.341959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120535 3.279921 2 0.341961 9.305223 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.141726684826750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1334 % Double Excitation Contribution (+/-): 0.1436 % / 0.7230 % ||T1||/||T2|| : 10.6953 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 | | 0.909696 | | 2 1 | 2 3 | 64 | | 0.374432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3636 % Double Excitation Contribution (+/-): 1.6341 % / 6.0024 % ||T1||/||T2|| : 3.4778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.868378 | | 2 1 | 2 2 | 33 | | 0.319047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059450 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.079731 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099154 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.071926 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.075707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192212 Printed all double excitations greater than 0.055268 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120786 3.286753 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120786 3.286754 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.362901376826287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1644 % Double Excitation Contribution (+/-): 0.1368 % / 0.6989 % ||T1||/||T2|| : 10.8936 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 | | 0.909498 | | 2 1 | 2 3 | 64 | | 0.375190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018283 ******************************************************************************* -------------------------- 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= 0.407454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2122332408 5.7751602575 2 0.3747519962 10.1975205509 3 0.3916376686 10.6570030720 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.271454117393858 @@ 3 2 -124.108935362031360 @@ 3 3 -124.092049689567204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0104 % Double Excitation Contribution : 7.9896 % ||T1||/||T2|| : 3.3936 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 | | 0.892543 | | 3 1 | 2 3 | 64 | | 0.269536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066406 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065928 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077836 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080808 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.058041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9854 % Double Excitation Contribution : 25.0146 % ||T1||/||T2|| : 1.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.423784 | | 1 3 | 3 1 | 112 | | 0.245284 | | 3 1 | 1 2 | 32 | | -0.644496 | | 3 1 | 2 2 | 33 | | -0.198703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125156 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.135534 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.243332 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.132575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8975 Printed all single excitations greater than 0.173188 Printed all double excitations greater than 0.100029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8758 % Double Excitation Contribution : 18.1242 % ||T1||/||T2|| : 2.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.624334 | | 1 3 | 3 1 | 112 | | 0.350814 | | 3 1 | 1 2 | 32 | | 0.394970 | | 3 1 | 1 3 | 63 | | 0.196927 | | 3 1 | 2 3 | 64 | | -0.203364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.093132 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.111230 | | 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.089856 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.104459 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.113264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8955 Printed all single excitations greater than 0.180971 Printed all double excitations greater than 0.085145 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= 0.391638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212290 5.776718 2 0.375017 10.204739 3 0.391804 10.661519 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= 0.391804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212290 5.776703 2 0.375015 10.204668 3 0.391802 10.661475 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.091885355519992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0312 % Double Excitation Contribution : 7.9688 % ||T1||/||T2|| : 3.3984 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 | | 0.892642 | | 3 1 | 2 3 | 64 | | 0.269590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066110 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065918 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077865 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080690 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.057727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2439 % Double Excitation Contribution : 24.7561 % ||T1||/||T2|| : 1.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.428245 | | 1 3 | 3 1 | 112 | | 0.247649 | | 3 1 | 1 2 | 32 | | -0.642818 | | 3 1 | 2 2 | 33 | | -0.198164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124878 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.135166 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.240923 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.130602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8979 Printed all single excitations greater than 0.173486 Printed all double excitations greater than 0.099511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9735 % Double Excitation Contribution : 18.0265 % ||T1||/||T2|| : 2.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.622498 | | 1 3 | 3 1 | 112 | | 0.349499 | | 3 1 | 1 2 | 32 | | 0.399244 | | 3 1 | 1 3 | 63 | | 0.197969 | | 3 1 | 2 3 | 64 | | -0.203773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.092328 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.110684 | | 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.089189 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.103780 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.111794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8954 Printed all single excitations greater than 0.181078 Printed all double excitations greater than 0.084915 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= 0.375015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212349 5.778321 2 0.375283 10.211979 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= 0.375283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212349 5.778297 2 0.375279 10.211867 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.108408135694191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0524 % Double Excitation Contribution : 7.9476 % ||T1||/||T2|| : 3.4033 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 | | 0.892739 | | 3 1 | 2 3 | 64 | | 0.269664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065801 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065919 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077892 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.080572 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.057396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.191888 Printed all double excitations greater than 0.056383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5053 % Double Excitation Contribution : 24.4947 % ||T1||/||T2|| : 1.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.432866 | | 1 3 | 3 1 | 112 | | 0.249974 | | 3 1 | 1 2 | 32 | | -0.640953 | | 3 1 | 2 2 | 33 | | -0.197606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124748 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.134830 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.238347 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.128584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8982 Printed all single excitations greater than 0.173788 Printed all double excitations greater than 0.098984 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212885 5.792892 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212883 5.792854 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.270803892146802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2356 % Double Excitation Contribution : 7.7644 % ||T1||/||T2|| : 3.4466 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 | | 0.893507 | | 3 1 | 2 3 | 64 | | 0.270587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.063144 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065913 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078038 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.079554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.192079 Printed all double excitations greater than 0.055729 ******************************************************************************* -------------------------- 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= 0.378205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204884773 3.2786582482 2 0.3414059410 9.2901282332 3 0.3722566578 10.1296189395 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.363198880909053 @@ 3 2 -124.142281417150656 @@ 3 3 -124.111430700415113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1275 % Double Excitation Contribution (+/-): 0.1450 % / 0.7275 % ||T1||/||T2|| : 10.6591 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 | | 0.909735 | | 3 1 | 2 3 | 64 | | 0.374287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0559 % Double Excitation Contribution (+/-): 1.7277 % / 6.2164 % ||T1||/||T2|| : 3.4041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.867511 | | 3 1 | 2 2 | 33 | | 0.318713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059282 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.072317 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.103372 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.083835 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.079233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.191892 Printed all double excitations greater than 0.056370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5794 % Double Excitation Contribution (+/-): 1.0219 % / 4.3987 % ||T1||/||T2|| : 4.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.197786 | | 1 3 | 2 1 | 111 | | -0.786343 | | 1 3 | 3 1 | 112 | | -0.474970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | -0.050617 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.056078 | | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.059852 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.049028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046564 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= 0.372257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120494 3.278808 2 0.341500 9.292677 3 0.372297 10.130730 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.111389860362195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1281 % Double Excitation Contribution (+/-): 0.1448 % / 0.7270 % ||T1||/||T2|| : 10.6629 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 | | 0.909731 | | 3 1 | 2 3 | 64 | | 0.374302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1069 % Double Excitation Contribution (+/-): 1.7128 % / 6.1802 % ||T1||/||T2|| : 3.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.867646 | | 3 1 | 2 2 | 33 | | 0.318749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059281 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.072243 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.102666 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.083196 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.078724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.191945 Printed all double excitations greater than 0.056189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6081 % Double Excitation Contribution (+/-): 1.0149 % / 4.3770 % ||T1||/||T2|| : 4.1888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.198029 | | 1 3 | 2 1 | 111 | | -0.786331 | | 1 3 | 3 1 | 112 | | -0.474825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | -0.050490 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.055966 | | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | 0.059767 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.048599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.194533 Printed all double excitations greater than 0.046441 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= 0.341500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120535 3.279919 2 0.341959 9.305178 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= 0.341959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120535 3.279921 2 0.341961 9.305223 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.141726684826736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1334 % Double Excitation Contribution (+/-): 0.1436 % / 0.7230 % ||T1||/||T2|| : 10.6953 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 | | 0.909696 | | 3 1 | 2 3 | 64 | | 0.374432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3636 % Double Excitation Contribution (+/-): 1.6341 % / 6.0024 % ||T1||/||T2|| : 3.4778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.868378 | | 3 1 | 2 2 | 33 | | 0.319047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.059450 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.071926 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099154 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.079731 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.075707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192212 Printed all double excitations greater than 0.055268 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120786 3.286753 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120786 3.286754 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.362901376826272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1644 % Double Excitation Contribution (+/-): 0.1368 % / 0.6989 % ||T1||/||T2|| : 10.8936 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 | | 0.909498 | | 3 1 | 2 3 | 64 | | 0.375190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018283 ******************************************************************************* -------------------------- 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= 0.413335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2736494109 7.4463792593 2 0.2769138047 7.5352079340 3 0.3714128922 10.1066589107 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.210037947272127 @@ 4 2 -124.206773553445402 @@ 4 3 -124.112274465970344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3888 % Double Excitation Contribution : 17.6112 % ||T1||/||T2|| : 2.1629 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 | | 0.605276 | | 2 3 | 2 1 | 81 | | 0.198480 | | 3 2 | 1 1 | 49 | | 0.605276 | | 3 2 | 2 1 | 50 | | 0.198480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.107262 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.091782 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.091782 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.107305 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.102246 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.102246 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.107305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.181537 Printed all double excitations greater than 0.083932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2800 % Double Excitation Contribution : 15.7200 % ||T1||/||T2|| : 2.3155 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 | | 0.612664 | | 2 3 | 2 1 | 81 | | 0.199740 | | 3 2 | 1 1 | 49 | | -0.612664 | | 3 2 | 2 1 | 50 | | -0.199740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.092839 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.092839 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.101793 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.101793 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.101793 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.101793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.183608 Printed all double excitations greater than 0.079297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0034 % Double Excitation Contribution : 90.9966 % ||T1||/||T2|| : 0.3145 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 | | 0.086796 | | 3 2 | 1 1 | 49 | | 0.086796 | | 4 1 | 1 3 | 33 | | -0.250691 | | 4 1 | 2 3 | 34 | | 0.091318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.821214 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.304767 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.304767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.060011 Printed all double excitations greater than 0.190784 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= 0.371413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274251 7.462746 2 0.277479 7.550600 3 0.372378 10.132916 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= 0.372378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274236 7.462334 2 0.277465 7.550207 3 0.372356 10.132324 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.111331301245343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6866 % Double Excitation Contribution : 17.3134 % ||T1||/||T2|| : 2.1854 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 | | 0.606476 | | 2 3 | 2 1 | 81 | | 0.198505 | | 3 2 | 1 1 | 49 | | 0.606476 | | 3 2 | 2 1 | 50 | | 0.198505 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.106518 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.091054 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.091054 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.105750 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.100621 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.100621 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.105750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.181864 Printed all double excitations greater than 0.083219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5728 % Double Excitation Contribution : 15.4272 % ||T1||/||T2|| : 2.3414 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 | | 0.613836 | | 2 3 | 2 1 | 81 | | 0.199732 | | 3 2 | 1 1 | 49 | | -0.613836 | | 3 2 | 2 1 | 50 | | -0.199732 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.092114 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.092114 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.100067 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.100067 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.100067 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.100067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.183927 Printed all double excitations greater than 0.078555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0988 % Double Excitation Contribution : 90.9012 % ||T1||/||T2|| : 0.3164 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 | | 0.087111 | | 3 2 | 1 1 | 49 | | 0.087111 | | 4 1 | 1 3 | 33 | | -0.252284 | | 4 1 | 2 3 | 34 | | 0.091641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.820733 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.304911 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.304911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.060329 Printed all double excitations greater than 0.190684 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= 0.277465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275473 7.495991 2 0.278629 7.581875 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= 0.278629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275457 7.495558 2 0.278613 7.581456 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.205073972687273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2948 % Double Excitation Contribution : 16.7052 % ||T1||/||T2|| : 2.2330 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 | | 0.608926 | | 2 3 | 2 1 | 81 | | 0.198545 | | 3 2 | 1 1 | 49 | | 0.608926 | | 3 2 | 2 1 | 50 | | 0.198545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.105071 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.089525 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.089525 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.102545 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.097280 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.097280 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.102545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.182532 Printed all double excitations greater than 0.081744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1712 % Double Excitation Contribution : 14.8288 % ||T1||/||T2|| : 2.3966 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 | | 0.616213 | | 2 3 | 2 1 | 81 | | 0.199749 | | 3 2 | 1 1 | 49 | | -0.616213 | | 3 2 | 2 1 | 50 | | -0.199749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.090591 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.090591 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.096523 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096523 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.096523 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.184576 Printed all double excitations greater than 0.077016 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275497 7.496644 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.208190756383416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3129 % Double Excitation Contribution : 16.6871 % ||T1||/||T2|| : 2.2344 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 | | 0.608993 | | 2 3 | 2 1 | 81 | | 0.198566 | | 3 2 | 1 1 | 49 | | 0.608993 | | 3 2 | 2 1 | 50 | | 0.198566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.105028 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.089482 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.089482 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.102442 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.097176 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.097176 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.102442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.182552 Printed all double excitations greater than 0.081700 ******************************************************************************* -------------------------- 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= 0.396803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2722733685 7.4089352398 2 0.2742644277 7.4631147172 3 0.3391620163 9.2290679340 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.211413989711133 @@ 4 2 -124.209422930492494 @@ 4 3 -124.144525341926908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2240 % Double Excitation Contribution (+/-): 1.6111 % / 4.1649 % ||T1||/||T2|| : 4.0389 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 | | 0.646835 | | 2 3 | 2 1 | 81 | | 0.208663 | | 3 2 | 1 1 | 49 | | 0.646835 | | 3 2 | 2 1 | 50 | | 0.208663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.049381 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.049201 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.049381 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.049201 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.052047 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.052047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194138 Printed all double excitations greater than 0.048067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0727 % Double Excitation Contribution (+/-): 1.6998 % / 5.2275 % ||T1||/||T2|| : 3.6655 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 | | 0.643866 | | 2 3 | 2 1 | 81 | | 0.209127 | | 3 2 | 1 1 | 49 | | -0.643866 | | 3 2 | 2 1 | 50 | | -0.209127 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.076896 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.055915 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.055915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.192948 Printed all double excitations greater than 0.052640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7295 % Double Excitation Contribution (+/-): 6.5360 % / 81.7345 % ||T1||/||T2|| : 0.3645 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 | | 0.229047 | | 2 3 | 2 1 | 81 | | 0.070551 | | 3 2 | 1 1 | 49 | | -0.229047 | | 3 2 | 2 1 | 50 | | -0.070551 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.208334 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.753668 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.300485 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.300485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.068497 Printed all double excitations greater than 0.187905 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= 0.339162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272908 7.426204 2 0.275012 7.483459 3 0.340942 9.277516 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= 0.340942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272886 7.425600 2 0.274986 7.482759 3 0.340889 9.276063 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.142798320192838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3775 % Double Excitation Contribution (+/-): 1.5727 % / 4.0499 % ||T1||/||T2|| : 4.0970 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 | | 0.647502 | | 2 3 | 2 1 | 81 | | 0.208359 | | 3 2 | 1 1 | 49 | | 0.647502 | | 3 2 | 2 1 | 50 | | 0.208359 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.048789 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.048668 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.048789 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.048668 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.050755 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.050755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194296 Printed all double excitations greater than 0.047424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2586 % Double Excitation Contribution (+/-): 1.6564 % / 5.0850 % ||T1||/||T2|| : 3.7194 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 | | 0.644658 | | 2 3 | 2 1 | 81 | | 0.208856 | | 3 2 | 1 1 | 49 | | -0.644658 | | 3 2 | 2 1 | 50 | | -0.208856 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.075483 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.054709 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193141 Printed all double excitations greater than 0.051928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6787 % Double Excitation Contribution (+/-): 6.4114 % / 81.9099 % ||T1||/||T2|| : 0.3636 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 | | 0.228644 | | 2 3 | 2 1 | 81 | | 0.070011 | | 3 2 | 1 1 | 49 | | -0.228644 | | 3 2 | 2 1 | 50 | | -0.070011 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.206183 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.755136 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.301310 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.301310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.068348 Printed all double excitations greater than 0.187959 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= 0.274986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273560 7.443936 2 0.275774 7.504201 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= 0.275774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273568 7.444151 2 0.275782 7.504414 Converged root to diff. -0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.207905219015188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5396 % Double Excitation Contribution (+/-): 1.5326 % / 3.9278 % ||T1||/||T2|| : 4.1610 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 | | 0.648192 | | 2 3 | 2 1 | 81 | | 0.208085 | | 3 2 | 1 1 | 49 | | 0.648192 | | 3 2 | 2 1 | 50 | | 0.208085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.048170 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.048062 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.048170 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.048062 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049390 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4531 % Double Excitation Contribution (+/-): 1.6124 % / 4.9345 % ||T1||/||T2|| : 3.7782 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 | | 0.645489 | | 2 3 | 2 1 | 81 | | 0.208565 | | 3 2 | 1 1 | 49 | | -0.645489 | | 3 2 | 2 1 | 50 | | -0.208565 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.074060 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.053419 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.053419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193342 Printed all double excitations greater than 0.051174 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273545 7.443548 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.210141985836358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5396 % Double Excitation Contribution (+/-): 1.5326 % / 3.9278 % ||T1||/||T2|| : 4.1610 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 | | 0.648192 | | 2 3 | 2 1 | 81 | | 0.208085 | | 3 2 | 1 1 | 49 | | 0.648192 | | 3 2 | 2 1 | 50 | | 0.208085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.048170 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.048062 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.048170 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.048062 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049390 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046735 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0925597083 Total MP2 energy: -124.4574916289 Total CC2 energy: -124.4675346830 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2639082 | 7.18131 | 57921.156 | 91.20 | | ^1A1 | 2 | 0.2690255 | 7.32056 | 59044.262 | 89.21 | | ^1A1 | 3 | 0.3479687 | 9.46871 | 76370.306 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2546110 | 6.92832 | 55880.665 | 96.80 | | ^3A1 | 2 | 0.2611087 | 7.10513 | 57306.733 | 96.55 | | ^3A1 | 3 | 0.2671566 | 7.26970 | 58634.100 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2106465 | 5.73198 | 46231.563 | 95.50 | | ^1B1 | 2 | 0.3818540 | 10.39078 | 83807.273 | 91.88 | | ^1B1 | 3 | 0.3983708 | 10.84022 | 87432.276 | 92.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1112764 | 3.02799 | 24422.350 | 99.54 | | ^3B1 | 2 | 0.3464434 | 9.42720 | 76035.526 | 97.25 | | ^3B1 | 3 | 0.3704519 | 10.08051 | 81304.789 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2106465 | 5.73198 | 46231.563 | 95.50 | | ^1B2 | 2 | 0.3818540 | 10.39078 | 83807.273 | 91.88 | | ^1B2 | 3 | 0.3983708 | 10.84022 | 87432.276 | 92.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1112764 | 3.02799 | 24422.350 | 99.54 | | ^3B2 | 2 | 0.3464434 | 9.42720 | 76035.526 | 97.25 | | ^3B2 | 3 | 0.3704519 | 10.08051 | 81304.789 | 97.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2639084 | 7.18131 | 57921.202 | 89.56 | | ^1A2 | 2 | 0.2654648 | 7.22367 | 58262.796 | 90.20 | | ^1A2 | 3 | 0.4956380 | 13.48700 | 108779.973 | 89.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2611095 | 7.10515 | 57306.901 | 96.55 | | ^3A2 | 2 | 0.2651329 | 7.21463 | 58189.936 | 96.30 | | ^3A2 | 3 | 0.4963027 | 13.50508 | 108925.861 | 96.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2036264773 2 ^1A1 -124.1985092285 3 ^1A1 -124.1195659622 1 ^3A1 -124.2129236367 2 ^3A1 -124.2064259928 3 ^3A1 -124.2003780656 1 ^1B1 -124.2568881825 2 ^1B1 -124.0856806489 3 ^1B1 -124.0691639183 1 ^3B1 -124.3562582669 2 ^3B1 -124.1210913301 3 ^3B1 -124.0970828028 1 ^1B2 -124.2568881825 2 ^1B2 -124.0856806489 3 ^1B2 -124.0691639183 1 ^3B2 -124.3562582669 2 ^3B2 -124.1210913301 3 ^3B2 -124.0970828028 1 ^1A2 -124.2036262664 2 ^1A2 -124.2020698499 3 ^1A2 -123.9718966543 1 ^3A2 -124.2064252286 2 ^3A2 -124.2024018251 3 ^3A2 -123.9712319361 Total SCF energy: -124.0925597083 Total RSTAR energy: -124.4675346830 Total CCSD energy: -124.4656355167 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2931470 | 7.97693 | 64338.322 | 91.75 | | ^1A1 | 2 | 0.3129632 | 8.51616 | 68687.486 | 92.93 | | ^1A1 | 3 | 0.3612408 | 9.82986 | 79283.187 | 90.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2722450 | 7.40816 | 59750.860 | 98.99 | | ^3A1 | 2 | 0.2792324 | 7.59830 | 61284.438 | 97.54 | | ^3A1 | 3 | 0.2885805 | 7.85267 | 63336.088 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2150215 | 5.85103 | 47191.775 | 93.83 | | ^1B1 | 2 | 0.3911217 | 10.64296 | 85841.283 | 90.76 | | ^1B1 | 3 | 0.4074536 | 11.08738 | 89425.735 | 89.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1190216 | 3.23874 | 26122.225 | 99.39 | | ^3B1 | 2 | 0.3564300 | 9.69895 | 78227.347 | 97.20 | | ^3B1 | 3 | 0.3782048 | 10.29147 | 83006.348 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2150215 | 5.85103 | 47191.775 | 93.83 | | ^1B2 | 2 | 0.3911217 | 10.64296 | 85841.283 | 90.76 | | ^1B2 | 3 | 0.4074536 | 11.08738 | 89425.735 | 89.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1190216 | 3.23874 | 26122.225 | 99.39 | | ^3B2 | 2 | 0.3564300 | 9.69895 | 78227.347 | 97.20 | | ^3B2 | 3 | 0.3782048 | 10.29147 | 83006.348 | 97.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2931479 | 7.97696 | 64338.530 | 90.70 | | ^1A2 | 2 | 0.2959799 | 8.05402 | 64960.071 | 92.57 | | ^1A2 | 3 | 0.4133351 | 11.24742 | 90716.560 | 14.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2885800 | 7.85266 | 63335.978 | 97.38 | | ^3A2 | 2 | 0.2925984 | 7.96201 | 64217.916 | 96.70 | | ^3A2 | 3 | 0.3968025 | 10.79755 | 87088.087 | 9.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1724885495 2 ^1A1 -124.1526723002 3 ^1A1 -124.1043947327 1 ^3A1 -124.1933905631 2 ^3A1 -124.1864030669 3 ^3A1 -124.1770550642 1 ^1B1 -124.2506139681 2 ^1B1 -124.0745138470 3 ^1B1 -124.0581818859 1 ^3B1 -124.3466139008 2 ^3B1 -124.1092054963 3 ^3B1 -124.0874307644 1 ^1B2 -124.2506139681 2 ^1B2 -124.0745138470 3 ^1B2 -124.0581818859 1 ^3B2 -124.3466139008 2 ^3B2 -124.1092054963 3 ^3B2 -124.0874307644 1 ^1A2 -124.1724876016 2 ^1A2 -124.1696556525 3 ^1A2 -124.0523004542 1 ^3A2 -124.1770555629 2 ^3A2 -124.1730371602 3 ^3A2 -124.0688329931 Total SCF energy: -124.0925597083 Total RSTAR energy: -124.4656355167 Total CC3 energy: -124.4836873582 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2754943 | 7.49658 | 60464.015 | 85.53 | | ^1A1 | 2 | 0.2881769 | 7.84169 | 63247.524 | 84.32 | | ^1A1 | 3 | 0.3508276 | 9.54650 | 76997.757 | 87.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2666875 | 7.25694 | 58531.145 | 94.85 | | ^3A1 | 2 | 0.2679320 | 7.29080 | 58804.281 | 98.40 | | ^3A1 | 3 | 0.2735688 | 7.44419 | 60041.407 | 94.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2128835 | 5.79285 | 46722.520 | 92.24 | | ^1B1 | 2 | 0.3752792 | 10.21187 | 82364.268 | 75.51 | | ^1B1 | 3 | 0.3918020 | 10.66147 | 85990.599 | 81.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1207860 | 3.28675 | 26509.458 | 99.16 | | ^3B1 | 2 | 0.3419607 | 9.30522 | 75051.692 | 92.36 | | ^3B1 | 3 | 0.3722975 | 10.13073 | 81709.855 | 94.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2128835 | 5.79285 | 46722.520 | 92.24 | | ^1B2 | 2 | 0.3752792 | 10.21187 | 82364.268 | 75.51 | | ^1B2 | 3 | 0.3918020 | 10.66147 | 85990.599 | 81.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1207860 | 3.28675 | 26509.458 | 99.16 | | ^3B2 | 2 | 0.3419607 | 9.30522 | 75051.692 | 92.36 | | ^3B2 | 3 | 0.3722975 | 10.13073 | 81709.855 | 94.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2754966 | 7.49664 | 60464.515 | 83.31 | | ^1A2 | 2 | 0.2786134 | 7.58146 | 61148.570 | 85.17 | | ^1A2 | 3 | 0.3723561 | 10.13232 | 81722.708 | 9.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2735454 | 7.44355 | 60036.269 | 94.54 | | ^3A2 | 2 | 0.2757821 | 7.50441 | 60527.183 | 93.45 | | ^3A2 | 3 | 0.3408890 | 9.27606 | 74816.495 | 11.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2081930306 2 ^1A1 -124.1955104336 3 ^1A1 -124.1328597606 1 ^3A1 -124.2169998372 2 ^3A1 -124.2157553368 3 ^3A1 -124.2101185769 1 ^1B1 -124.2708038921 2 ^1B1 -124.1084081357 3 ^1B1 -124.0918853555 1 ^3B1 -124.3629013768 2 ^3B1 -124.1417266848 3 ^3B1 -124.1113898604 1 ^1B2 -124.2708038921 2 ^1B2 -124.1084081357 3 ^1B2 -124.0918853555 1 ^3B2 -124.3629013768 2 ^3B2 -124.1417266848 3 ^3B2 -124.1113898604 1 ^1A2 -124.2081907564 2 ^1A2 -124.2050739727 3 ^1A2 -124.1113313012 1 ^3A2 -124.2101419858 2 ^3A2 -124.2079052190 3 ^3A2 -124.1427983202 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 53130.552 13424.797 Date and time (Linux) : Wed Jan 22 17:18:02 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 45 minutes 38 seconds Total wall time used in DALTON: 3 hours 43 minutes 48 seconds Date and time (Linux) : Wed Jan 22 17:18:02 2020 Host name : nazare040.cluster