************************************************************************ *************** 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 09:42:26 2020 Host name : nazare014.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.80714165 Isotope 1 5 : 0.00000000 0.00000000 -1.39285835 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 -1.3928583483 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.446954 0.000000 1.000000 0.000000 IC 9.446954 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53496.50 MHz ( 1.784451 cm-1) @ Nuclear repulsion energy : 20.454545454545 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 0.29998312 0.76248100 2.54336284 Time used in DERHAM is 0.11 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 3.87 seconds Total CPU time used in HERMIT: 4.16 seconds Total wall time used in HERMIT: 1.76 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 -26.385446 -7.710694 -1.752730 -0.796291 -0.383444 -0.156495 Huckel EWMO eigenvalues for symmetry : 2 -0.779080 -0.260820 Huckel EWMO eigenvalues for symmetry : 3 -0.779080 -0.260820 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:42:28 2020 Host name : nazare014.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 -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 0.98 seconds WALL time used in FORMSUP is 0.59 seconds @ 1 -123.930976414 2.22D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.997133 @ MULPOP B 0.24; F -0.24; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.143286252 4.55D-01 -2.12D-01 5 1 1 0 Virial theorem: -V/T = 1.995991 @ MULPOP B 0.06; F -0.06; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.156611701 1.10D-01 -1.33D-02 5 1 1 0 Virial theorem: -V/T = 1.998280 @ MULPOP B 0.04; F -0.04; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -124.158010503 4.08D-02 -1.40D-03 5 1 1 0 Virial theorem: -V/T = 1.997549 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 5 -124.158129752 1.50D-02 -1.19D-04 5 1 1 0 Virial theorem: -V/T = 1.998092 @ MULPOP B 0.04; F -0.04; ----------------------------------------------------------------------------- @ 6 -124.158143373 2.61D-03 -1.36D-05 5 1 1 0 Virial theorem: -V/T = 1.997916 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 7 -124.158143847 2.33D-04 -4.74D-07 5 1 1 0 Virial theorem: -V/T = 1.997936 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 8 -124.158143854 3.94D-05 -6.76D-09 5 1 1 0 Virial theorem: -V/T = 1.997935 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 9 -124.158143854 5.81D-06 -2.80D-10 5 1 1 0 Virial theorem: -V/T = 1.997935 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 10 -124.158143854 1.15D-06 -7.53D-12 5 1 1 0 Virial theorem: -V/T = 1.997935 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 11 -124.158143854 3.11D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.158143853853 3.11D-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 -26.39949841 -7.68321199 -1.75472930 -0.89663957 -0.39262324 0.11473905 0.15705265 0.35843928 0.37337964 0.46889127 0.53964202 0.63245481 0.89862293 1.06294793 1.16638330 1.18554953 1.18939857 1.35198851 1.47583616 1.93491760 1.96276129 2.19442205 2.40207328 2.41384532 2.72024334 2 B1 -0.78574865 0.08866243 0.23666513 0.44856503 0.64714150 0.74276201 1.18917262 1.21761624 1.46196589 1.53189248 2.09872214 2.48651135 2.75617048 3.33755160 3.80928116 3.94243491 4.07815894 4.54844732 4.73695166 5.06048926 5.30826274 3 B2 -0.78574865 0.08866243 0.23666513 0.44856503 0.64714150 0.74276201 1.18917262 1.21761624 1.46196589 1.53189248 2.09872214 2.48651135 2.75617048 3.33755160 3.80928116 3.94243491 4.07815894 4.54844732 4.73695166 5.06048926 5.30826274 4 A2 0.37337964 1.06294793 1.18939857 1.93491760 2.41384532 3.39648267 3.67335516 3.86471061 5.04987536 5.42026863 5.78134473 11.85592803 12.22735316 14.92059783 15.68574300 31.44286943 E(LUMO) : 0.08866243 au (symmetry 3) - E(HOMO) : -0.39262324 au (symmetry 1) ------------------------------------------ gap : 0.48128567 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.957 0.924 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.158143853853 @ Nuclear repulsion: 20.454545454545 @ Electronic energy: -144.612689308399 @ Final gradient norm: 0.000000311403 Date and time (Linux) : Wed Jan 22 09:42:29 2020 Host name : nazare014.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 1.0014 -0.0168 0.0076 -0.0022 -0.1025 0.1075 2 B :s 0.0003 0.0110 0.2777 -0.4627 0.7385 -0.6251 0.7556 3 B :s -0.0008 -0.0064 0.0197 -0.0815 -0.1008 -3.5432 3.5456 4 B :s 0.0003 0.0032 -0.1391 0.2497 0.1482 3.0059 -4.7693 5 B :s -0.0000 -0.0034 -0.0728 0.1504 0.2601 6.8483 -5.1827 6 B :pz 0.0005 0.0294 0.2836 -0.4115 -0.5810 0.2430 -0.0627 7 B :pz -0.0012 -0.0175 -0.0121 -0.0278 0.0065 0.2113 0.6831 8 B :pz 0.0003 -0.0163 -0.1373 0.2429 0.0670 -2.0775 -3.1605 9 B :pz -0.0001 -0.0075 -0.0698 0.1103 0.0903 0.9190 1.5678 10 B :dxx 0.0000 -0.0003 -0.0061 0.0079 0.0070 0.1397 -0.1507 11 B :dyy 0.0000 -0.0003 -0.0061 0.0079 0.0070 0.1397 -0.1507 12 B :dzz -0.0001 -0.0002 0.0117 -0.0103 -0.0032 0.1440 -0.1391 13 B :dxx -0.0001 -0.0023 -0.0003 -0.0090 -0.0198 -1.1314 1.2224 14 B :dyy -0.0001 -0.0023 -0.0003 -0.0090 -0.0198 -1.1314 1.2224 15 B :dzz -0.0003 -0.0031 0.0131 -0.0522 -0.0442 -1.3222 1.1561 16 B :dxx -0.0000 -0.0004 -0.0018 -0.0049 -0.0184 -1.2638 1.1035 17 B :dyy -0.0000 -0.0004 -0.0018 -0.0049 -0.0184 -1.2638 1.1035 18 B :dzz 0.0000 -0.0006 0.0017 -0.0026 -0.0355 -1.4240 1.0918 19 B :fxxz 0.0000 0.0004 -0.0021 0.0031 0.0016 0.0101 0.0164 20 B :fyyz 0.0000 0.0004 -0.0021 0.0031 0.0016 0.0101 0.0164 21 B :fzzz 0.0000 0.0004 0.0043 -0.0048 -0.0011 -0.0016 0.0185 22 B :fxxz -0.0001 0.0003 0.0010 -0.0086 0.0019 0.1522 0.2974 23 B :fyyz -0.0001 0.0003 0.0010 -0.0086 0.0019 0.1522 0.2974 24 B :fzzz -0.0001 0.0000 0.0049 -0.0140 0.0000 0.1225 0.3062 25 B :g500 0.0000 0.0000 -0.0004 0.0006 0.0012 0.0450 -0.0515 26 B :g500 0.0000 0.0001 -0.0008 0.0012 0.0024 0.0901 -0.1029 27 B :g500 -0.0000 -0.0000 -0.0009 0.0033 0.0028 0.1017 -0.0961 28 B :g500 0.0000 0.0000 -0.0004 0.0006 0.0012 0.0450 -0.0515 29 B :g500 -0.0000 -0.0000 -0.0009 0.0033 0.0028 0.1017 -0.0961 30 B :g500 0.0000 -0.0000 0.0011 0.0005 0.0008 0.0525 -0.0438 31 F :s 1.0018 -0.0004 -0.0094 0.0001 -0.0002 0.0039 -0.0036 32 F :s 0.0074 0.0030 0.9093 0.2440 -0.1033 -0.1106 -0.1094 33 F :s 0.0003 -0.0000 0.0117 0.0038 -0.0056 -0.0931 0.0204 34 F :s -0.0023 0.0018 -0.0385 0.0583 0.0035 -0.0630 -0.1566 35 F :s -0.0035 0.0021 -0.0625 0.0891 0.0036 1.3199 0.1926 36 F :pz -0.0052 -0.0032 -0.1336 0.8909 0.1721 -0.0798 0.0374 37 F :pz 0.0031 0.0014 -0.0057 0.0135 0.0043 -0.0256 -0.1015 38 F :pz 0.0004 -0.0092 0.0326 -0.1062 -0.0188 0.1149 0.4464 39 F :pz 0.0012 -0.0000 0.0229 -0.0571 -0.0021 -0.5154 -0.2563 46 F :dxx 0.0003 0.0001 0.0042 0.0099 -0.0007 -0.0851 -0.0116 47 F :dyy 0.0003 0.0001 0.0042 0.0099 -0.0007 -0.0851 -0.0116 48 F :dzz 0.0006 0.0017 0.0075 0.0054 -0.0001 -0.0382 -0.0168 52 F :fxxz 0.0001 0.0009 -0.0014 0.0067 0.0005 -0.0182 -0.0445 53 F :fyyz 0.0001 0.0009 -0.0014 0.0067 0.0005 -0.0182 -0.0445 54 F :fzzz 0.0001 0.0005 -0.0027 0.0081 0.0014 -0.0249 -0.0408 Orbital 8 9 10 11 12 13 14 1 B :s 0.1722 0.0000 -0.0849 -0.2910 0.0047 -0.1640 -0.0000 2 B :s 0.6304 -0.0000 -0.2391 -0.7193 -0.0017 -0.6597 -0.0000 3 B :s 4.9770 -0.0000 -3.8185 -10.2794 1.3490 -6.1013 0.0000 4 B :s -12.2552 -0.0000 -1.6245 19.6511 2.1649 11.6923 -0.0000 5 B :s -3.7591 0.0000 6.5178 7.3449 -2.1597 3.4644 -0.0000 6 B :pz 0.0448 0.0000 -0.1888 -0.2433 0.5990 1.1539 -0.0000 7 B :pz -1.3732 0.0000 0.4710 -0.8821 3.0003 1.6147 -0.0000 8 B :pz 1.1967 -0.0000 -9.0716 6.2027 -7.6002 -5.9859 0.0000 9 B :pz -0.5909 0.0000 1.1307 -1.1656 -0.1422 0.7471 -0.0000 10 B :dxx -0.2224 0.1318 0.1183 0.4613 0.0400 0.2051 -0.3274 11 B :dyy -0.2224 -0.1318 0.1183 0.4613 0.0400 0.2051 0.3274 12 B :dzz -0.1902 0.0000 0.1918 0.3245 -0.2361 0.2700 -0.0000 13 B :dxx 1.8253 -0.7565 -1.0293 -3.6047 -0.1719 -1.6580 2.2706 14 B :dyy 1.8253 0.7565 -1.0293 -3.6047 -0.1719 -1.6580 -2.2706 15 B :dzz 0.9897 -0.0000 -2.0753 -2.8669 2.2447 -2.5079 0.0000 16 B :dxx 1.5397 0.6627 -1.2590 -2.4212 0.6247 -1.3749 -0.5506 17 B :dyy 1.5397 -0.6627 -1.2590 -2.4212 0.6247 -1.3749 0.5506 18 B :dzz 0.1391 -0.0000 -2.9218 -2.4282 -0.5236 -0.4354 0.0000 19 B :fxxz -0.0235 -0.0013 0.0181 -0.0196 0.0316 0.0569 -0.0163 20 B :fyyz -0.0235 0.0013 0.0181 -0.0196 0.0316 0.0569 0.0163 21 B :fzzz -0.0486 0.0000 -0.0182 -0.0236 0.0725 0.0296 -0.0000 22 B :fxxz -0.3708 0.0152 0.4771 -0.4339 1.0308 0.7745 0.1707 23 B :fyyz -0.3708 -0.0152 0.4771 -0.4339 1.0308 0.7745 -0.1707 24 B :fzzz -0.6169 0.0000 0.2390 -0.4091 1.1559 0.8725 -0.0000 25 B :g500 -0.0744 0.0632 0.0371 0.1548 0.0248 0.0558 -0.1731 26 B :g500 -0.1488 0.0000 0.0742 0.3097 0.0496 0.1115 -0.0000 27 B :g500 -0.1076 0.0639 0.1356 0.2506 -0.1145 0.1743 -0.1695 28 B :g500 -0.0744 -0.0632 0.0371 0.1548 0.0248 0.0558 0.1731 29 B :g500 -0.1076 -0.0639 0.1356 0.2506 -0.1145 0.1743 0.1695 30 B :g500 -0.0531 0.0000 0.0739 0.0966 -0.1290 0.1243 -0.0000 31 F :s 0.0215 0.0000 0.0466 -0.0000 0.0226 -0.0317 0.0000 32 F :s 0.0608 -0.0000 0.4643 -0.1552 0.0239 -0.1899 0.0000 33 F :s -0.3379 -0.0000 -0.6653 0.0258 -0.1695 0.3199 0.0000 34 F :s -0.0822 -0.0000 -0.6199 0.4103 -0.6161 0.2255 -0.0000 35 F :s 6.9599 0.0000 12.1946 -3.3179 -1.1508 -3.9196 -0.0000 36 F :pz 0.1831 0.0000 -0.0092 0.1414 -0.0364 0.5171 -0.0000 37 F :pz 0.1787 -0.0000 0.0360 0.1870 -0.0355 -0.3783 0.0000 38 F :pz -0.9134 -0.0000 -0.3121 -0.8099 -0.0097 1.8791 0.0000 39 F :pz -1.8734 -0.0000 -2.8868 1.7637 3.3333 -0.5029 0.0000 40 F :dxx -0.0090 0.0009 -0.0169 -0.0010 -0.0080 0.0104 0.0038 41 F :dyy -0.0090 -0.0009 -0.0169 -0.0010 -0.0080 0.0104 -0.0038 42 F :dzz -0.0060 -0.0000 -0.0130 0.0001 -0.0089 0.0109 0.0000 43 F :dxx -0.0197 0.0025 -0.0471 0.0009 -0.0199 0.0206 0.0065 44 F :dyy -0.0197 -0.0025 -0.0471 0.0009 -0.0199 0.0206 -0.0065 45 F :dzz -0.0423 -0.0000 -0.0609 0.0084 0.0123 0.0274 0.0000 46 F :dxx -0.2879 0.0083 -0.6587 0.1073 -0.1994 0.2446 0.0488 47 F :dyy -0.2879 -0.0083 -0.6587 0.1073 -0.1994 0.2446 -0.0488 48 F :dzz -0.1572 -0.0000 -0.4406 0.0780 -0.3906 0.3622 0.0000 52 F :fxxz 0.0662 0.0001 -0.0063 0.0844 0.0136 -0.1820 0.0010 53 F :fyyz 0.0662 -0.0001 -0.0063 0.0844 0.0136 -0.1820 -0.0010 54 F :fzzz 0.0506 0.0000 -0.0284 0.0849 0.0532 -0.1965 -0.0000 56 F :g500 -0.0076 -0.0000 -0.0133 -0.0005 -0.0046 0.0083 0.0000 57 F :g500 -0.0060 -0.0000 -0.0123 0.0009 -0.0034 0.0060 0.0006 59 F :g500 -0.0060 0.0000 -0.0123 0.0009 -0.0034 0.0060 -0.0006 Orbital 15 1 B :s -0.7118 2 B :s -4.1489 3 B :s -21.9227 4 B :s 44.9275 5 B :s 8.8735 6 B :pz -0.4396 7 B :pz 0.6913 8 B :pz 2.2613 9 B :pz -0.1911 10 B :dxx 0.9951 11 B :dyy 0.9951 12 B :dzz 0.6933 13 B :dxx -7.9845 14 B :dyy -7.9845 15 B :dzz -5.6624 16 B :dxx -3.3961 17 B :dyy -3.3961 18 B :dzz -3.0887 21 B :fzzz 0.0171 22 B :fxxz 0.1473 23 B :fyyz 0.1473 24 B :fzzz 0.3620 25 B :g500 0.3408 26 B :g500 0.6816 27 B :g500 0.5274 28 B :g500 0.3408 29 B :g500 0.5274 30 B :g500 0.1966 32 F :s 0.1223 33 F :s 0.1975 34 F :s 0.6104 35 F :s -7.9286 36 F :pz -0.2234 37 F :pz -0.0129 38 F :pz 0.0734 39 F :pz 2.6073 43 F :dxx 0.0165 44 F :dyy 0.0165 45 F :dzz 0.0213 46 F :dxx 0.2893 47 F :dyy 0.2893 48 F :dzz 0.1197 54 F :fzzz 0.0108 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2784 -0.4783 -0.6508 -0.0947 -1.2319 0.6292 -0.0333 2 B :px 0.0000 -0.3368 0.9391 0.4672 -2.2027 1.2899 -0.0164 3 B :px 0.1182 1.6422 -4.5435 -2.3549 9.3137 -6.5994 0.4702 4 B :px 0.0578 -1.0810 1.6791 0.3093 -1.1532 0.1207 0.1404 5 B :dxz -0.0145 0.0154 0.0512 -0.3021 0.0155 0.1473 0.6984 6 B :dxz -0.0436 -0.0675 -0.2853 1.7782 -0.3193 -1.1548 -4.6911 7 B :dxz -0.0075 0.0119 0.1880 -1.7711 -0.4713 -1.1482 1.5570 8 B :fxxx 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057 9 B :fxyy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057 10 B :fxzz -0.0067 -0.0104 0.0270 0.0083 -0.0655 0.0074 0.0229 11 B :fxxx -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281 12 B :fxyy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281 13 B :fxzz -0.0124 -0.1742 0.4519 0.1559 -1.1276 0.3711 0.2189 14 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542 15 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542 16 B :g500 -0.0006 0.0043 0.0271 -0.1539 0.0001 0.0575 0.3914 17 F :px -0.9239 0.2666 0.1801 0.2956 -0.0402 -0.3220 0.3758 18 F :px 0.0024 0.0140 0.0312 0.0380 0.1371 0.6439 -0.2914 19 F :px 0.0080 -0.0716 -0.1321 -0.1057 -0.6844 -2.9780 1.2903 20 F :px 0.0184 0.1634 0.1561 0.7048 1.0976 3.3809 -1.4348 22 F :dxz 0.0046 0.0017 0.0052 0.0028 0.0077 -0.0009 0.0159 23 F :dxz 0.0146 -0.0106 0.0372 -0.0377 -0.1037 -0.2182 0.2537 24 F :fxxx -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055 25 F :fxyy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055 26 F :fxzz -0.0009 0.0006 0.0004 -0.0016 0.0031 0.0126 -0.0010 27 F :fxxx -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223 28 F :fxyy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223 29 F :fxzz -0.0042 0.0103 0.0089 0.0235 0.0868 0.3318 -0.1604 Orbital 8 9 10 11 1 B :px 0.0000 -0.0075 1.0443 -0.4648 2 B :px -0.0000 0.2084 -2.2389 -0.0910 3 B :px -0.0000 1.0143 10.2369 -1.1210 4 B :px -0.0000 0.0353 -1.2479 -0.0307 5 B :dxz -0.0000 -0.2548 0.1406 0.7660 6 B :dxz 0.0000 2.3571 -0.9236 -4.2193 7 B :dxz -0.0000 0.7191 0.1144 -0.3294 8 B :fxxx 0.0264 0.0175 -0.0724 -0.0022 9 B :fxyy -0.0793 0.0175 -0.0724 -0.0022 10 B :fxzz 0.0000 0.0208 -0.1041 -0.0566 11 B :fxxx -0.2177 -0.2510 -1.4950 0.1280 12 B :fxyy 0.6530 -0.2510 -1.4950 0.1280 13 B :fxzz 0.0000 1.3809 -1.6214 -0.4288 14 B :g500 -0.0027 -0.1595 0.0694 0.3819 15 B :g500 0.0081 -0.1595 0.0694 0.3819 16 B :g500 -0.0000 -0.0345 0.0365 0.2922 17 F :px -0.0000 -0.2961 0.1155 0.5833 18 F :px 0.0000 1.0112 -0.2483 1.1155 19 F :px -0.0000 -4.3798 1.0389 -4.8372 20 F :px 0.0000 -1.3193 -0.0818 2.3590 21 F :dxz -0.0000 -0.0130 -0.0000 -0.0055 22 F :dxz 0.0000 -0.0016 -0.0085 -0.0986 23 F :dxz 0.0000 0.6602 -0.2554 -1.2923 24 F :fxxx -0.0003 0.0052 -0.0004 0.0281 25 F :fxyy 0.0009 0.0052 -0.0004 0.0281 26 F :fxzz 0.0000 0.0140 -0.0013 0.0246 27 F :fxxx 0.0002 0.3924 -0.0897 0.5560 28 F :fxyy -0.0005 0.3924 -0.0897 0.5560 29 F :fxzz 0.0000 0.3101 -0.0611 0.6131 30 F :g500 -0.0001 -0.0071 0.0037 0.0195 31 F :g500 0.0003 -0.0071 0.0037 0.0195 32 F :g500 -0.0000 -0.0044 0.0006 0.0124 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2784 -0.4783 -0.6508 -0.0947 -1.2319 0.6292 -0.0333 2 B :py 0.0000 -0.3368 0.9391 0.4672 -2.2027 1.2899 -0.0164 3 B :py 0.1182 1.6422 -4.5435 -2.3549 9.3137 -6.5994 0.4702 4 B :py 0.0578 -1.0810 1.6791 0.3093 -1.1532 0.1207 0.1404 5 B :dyz -0.0145 0.0154 0.0512 -0.3021 0.0155 0.1473 0.6984 6 B :dyz -0.0436 -0.0675 -0.2853 1.7782 -0.3193 -1.1548 -4.6911 7 B :dyz -0.0075 0.0119 0.1880 -1.7711 -0.4713 -1.1482 1.5570 8 B :fxxy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057 9 B :fyyy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057 10 B :fyzz -0.0067 -0.0104 0.0270 0.0083 -0.0655 0.0074 0.0229 11 B :fxxy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281 12 B :fyyy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281 13 B :fyzz -0.0124 -0.1742 0.4519 0.1559 -1.1276 0.3711 0.2189 14 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542 15 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542 16 B :g500 -0.0006 0.0043 0.0271 -0.1539 0.0001 0.0575 0.3914 17 F :py -0.9239 0.2666 0.1801 0.2956 -0.0402 -0.3220 0.3758 18 F :py 0.0024 0.0140 0.0312 0.0380 0.1371 0.6439 -0.2914 19 F :py 0.0080 -0.0716 -0.1321 -0.1057 -0.6844 -2.9780 1.2903 20 F :py 0.0184 0.1634 0.1561 0.7048 1.0976 3.3809 -1.4348 22 F :dyz 0.0046 0.0017 0.0052 0.0028 0.0077 -0.0009 0.0159 23 F :dyz 0.0146 -0.0106 0.0372 -0.0377 -0.1037 -0.2182 0.2537 24 F :fxxy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055 25 F :fyyy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055 26 F :fyzz -0.0009 0.0006 0.0004 -0.0016 0.0031 0.0126 -0.0010 27 F :fxxy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223 28 F :fyyy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223 29 F :fyzz -0.0042 0.0103 0.0089 0.0235 0.0868 0.3318 -0.1604 Orbital 8 9 10 11 1 B :py -0.0000 -0.0075 1.0443 -0.4648 2 B :py 0.0000 0.2084 -2.2389 -0.0910 3 B :py -0.0000 1.0143 10.2369 -1.1210 4 B :py 0.0000 0.0353 -1.2479 -0.0307 5 B :dyz -0.0000 -0.2548 0.1406 0.7660 6 B :dyz 0.0000 2.3571 -0.9236 -4.2193 7 B :dyz -0.0000 0.7191 0.1144 -0.3294 8 B :fxxy -0.0793 0.0175 -0.0724 -0.0022 9 B :fyyy 0.0264 0.0175 -0.0724 -0.0022 10 B :fyzz -0.0000 0.0208 -0.1041 -0.0566 11 B :fxxy 0.6530 -0.2510 -1.4950 0.1280 12 B :fyyy -0.2177 -0.2510 -1.4950 0.1280 13 B :fyzz 0.0000 1.3809 -1.6214 -0.4288 14 B :g500 0.0081 -0.1595 0.0694 0.3819 15 B :g500 -0.0027 -0.1595 0.0694 0.3819 16 B :g500 -0.0000 -0.0345 0.0365 0.2922 17 F :py -0.0000 -0.2961 0.1155 0.5833 18 F :py 0.0000 1.0112 -0.2483 1.1155 19 F :py -0.0000 -4.3798 1.0389 -4.8372 20 F :py 0.0000 -1.3193 -0.0818 2.3590 21 F :dyz -0.0000 -0.0130 -0.0000 -0.0055 22 F :dyz 0.0000 -0.0016 -0.0085 -0.0986 23 F :dyz 0.0000 0.6602 -0.2554 -1.2923 24 F :fxxy 0.0009 0.0052 -0.0004 0.0281 25 F :fyyy -0.0003 0.0052 -0.0004 0.0281 26 F :fyzz 0.0000 0.0140 -0.0013 0.0246 27 F :fxxy -0.0005 0.3924 -0.0897 0.5560 28 F :fyyy 0.0002 0.3924 -0.0897 0.5560 29 F :fyzz 0.0000 0.3101 -0.0611 0.6131 30 F :g500 0.0003 -0.0071 0.0037 0.0195 31 F :g500 -0.0001 -0.0071 0.0037 0.0195 32 F :g500 -0.0000 -0.0044 0.0006 0.0124 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2636 -0.6549 0.2819 0.1796 -1.6027 0.0000 0.1439 2 B :dxy -1.5130 4.5412 -1.9703 -1.1855 7.0121 0.0000 -0.7136 3 B :dxy 1.3253 -1.1012 0.4011 0.0090 -0.8547 0.0000 0.0063 4 B :fxyz -0.0025 -0.0325 -0.1079 0.0518 -0.0376 0.0000 -0.4981 5 B :fxyz 0.0304 0.3414 0.9308 -0.8020 0.0242 -0.0000 -0.0128 6 B :g500 0.1265 -0.3463 0.1469 0.0830 -0.7291 -0.2886 0.1602 7 B :g500 0.1265 -0.3463 0.1469 0.0830 -0.7291 0.2886 0.1602 8 B :g500 0.1277 -0.3390 0.1741 0.0671 -0.7367 0.0000 -0.5157 9 F :dxy 0.0018 0.0075 0.0078 0.0012 -0.0007 -0.0000 -0.0218 10 F :dxy 0.0050 0.0131 0.0112 0.1249 -0.0058 -0.0000 0.0102 11 F :dxy 0.0165 0.0976 0.0890 1.3194 -0.0015 -0.0000 0.6235 12 F :fxyz -0.0003 -0.0032 -0.0063 0.0025 0.0003 0.0000 -0.0110 13 F :fxyz 0.0003 0.0021 0.0341 -0.0093 0.0127 0.0000 0.2016 14 F :g500 0.0003 -0.0004 -0.0007 -0.0271 -0.0007 -0.0009 -0.0210 15 F :g500 0.0003 -0.0004 -0.0007 -0.0271 -0.0007 0.0009 -0.0210 16 F :g500 -0.0000 0.0012 -0.0006 -0.0255 -0.0001 0.0000 -0.0019 Orbital 8 9 10 1 B :dxy 0.0014 0.3558 0.0113 2 B :dxy 0.0734 5.3211 -1.4475 3 B :dxy 0.0195 -0.5021 0.0630 4 B :fxyz -0.9274 0.0653 0.3447 5 B :fxyz 0.6695 -0.0341 -0.2417 6 B :g500 -0.0651 -0.6804 0.1523 7 B :g500 -0.0651 -0.6804 0.1523 8 B :g500 0.4771 -0.6407 0.3148 9 F :dxy -0.0072 -0.0340 -0.2211 10 F :dxy -0.0289 -0.0111 0.0056 11 F :dxy -0.3990 0.1003 0.6803 12 F :fxyz -0.0217 -0.0042 -0.0196 13 F :fxyz 0.2269 0.0563 0.2713 14 F :g500 -0.0035 -0.0227 -0.1400 15 F :g500 -0.0035 -0.0227 -0.1400 16 F :g500 -0.0180 -0.0142 -0.1406 Total CPU time used in SIRIUS : 2.03 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 09:42:29 2020 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5768352786108863 Iter. 1: Coupled cluster CC2 energy : -124.5766734668265485 Iter. 2: Coupled cluster CC2 energy : -124.5804024800147261 Iter. 3: Coupled cluster CC2 energy : -124.5814153270394229 Iter. 4: Coupled cluster CC2 energy : -124.5813142099643898 Iter. 5: Coupled cluster CC2 energy : -124.5813122376784321 Iter. 6: Coupled cluster CC2 energy : -124.5813223944304724 Iter. 7: Coupled cluster CC2 energy : -124.5813233441112402 Iter. 8: Coupled cluster CC2 energy : -124.5813231563916474 Iter. 9: Coupled cluster CC2 energy : -124.5813231695711067 Iter. 10: Coupled cluster CC2 energy : -124.5813231843465871 Iter. 11: Coupled cluster CC2 energy : -124.5813231878205443 CC2 energy converged to within 0.10D-07 is -124.581323187821 Final 2-norm of the CC vector function: 2.25607421D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1581438539 Total MP2 energy: -124.5768352786 Total CC2 energy: -124.5813231878 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3203902307 8.7182616652 2 0.3574812630 9.7275599941 3 0.5179761719 14.0948486240 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.260932957103165 @@ 1 2 -124.223841924865596 @@ 1 3 -124.063347015962222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2215 % Double Excitation Contribution : 2.7785 % ||T1||/||T2|| : 5.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.936618 | | 1 1 | 2 5 | 222 | | 0.259726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.080173 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.038281 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.047512 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.034863 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.034863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3880 % Double Excitation Contribution : 2.6120 % ||T1||/||T2|| : 6.1062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.281361 | | 1 1 | 2 5 | 222 | | 0.936694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072585 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.067586 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.038700 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.035639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.032323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5997 % Double Excitation Contribution : 3.4003 % ||T1||/||T2|| : 5.3301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.897633 | | 2 2 | 1 1 | 276 | | 0.220954 | | 3 3 | 1 1 | 307 | | 0.220954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.041956 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.048168 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.037026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036880 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2875630034 7.8249873712 2 0.3260377706 8.8719390425 3 0.4699427069 12.7877915554 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.293760184379082 @@ 1 2 -124.255285417230340 @@ 1 3 -124.111380480872427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4384 % Double Excitation Contribution (+/-): 0.1239 % / 0.4376 % ||T1||/||T2|| : 13.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.944633 | | 1 1 | 3 5 | 223 | | 0.243693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021655 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.019463 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.017843 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017197 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015096 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5405 % Double Excitation Contribution (+/-): 0.0717 % / 0.3878 % ||T1||/||T2|| : 14.7186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.969060 | | 1 1 | 6 5 | 226 | | 0.205439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029405 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015677 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.014545 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5757 % Double Excitation Contribution (+/-): 0.6486 % / 0.7757 % ||T1||/||T2|| : 8.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | -0.347599 | | 2 2 | 1 1 | 276 | | -0.540399 | | 2 2 | 2 1 | 277 | | -0.321052 | | 3 3 | 1 1 | 307 | | -0.540399 | | 3 3 | 2 1 | 308 | | -0.321052 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.036006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023869 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2467758199 6.7151116477 2 0.3831113542 10.4249902538 3 0.5781314006 15.7317556649 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.334547367968852 @@ 2 2 -124.198211833639490 @@ 2 3 -124.003191787246166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0725 % Double Excitation Contribution : 2.9275 % ||T1||/||T2|| : 5.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908488 | | 2 1 | 2 5 | 126 | | 0.355612 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.056754 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.050270 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.037449 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9139 % Double Excitation Contribution : 3.0861 % ||T1||/||T2|| : 5.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.364752 | | 2 1 | 2 5 | 126 | | 0.890534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.035168 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.083555 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072597 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.045289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3886 % Double Excitation Contribution : 3.6114 % ||T1||/||T2|| : 5.1662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.947491 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.038226 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.058877 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.038748 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.061363 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.054329 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.042014 | | 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | 0.039857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.038008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1405240696 3.8238544485 2 0.3671882560 9.9917007127 3 0.5665130348 15.4156038499 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.440799118226849 @@ 2 2 -124.214134931772890 @@ 2 3 -124.014810153021472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6941 % Double Excitation Contribution (+/-): 0.0651 % / 0.2407 % ||T1||/||T2|| : 18.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.817403 | | 2 1 | 2 5 | 126 | | 0.556075 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3616 % Double Excitation Contribution (+/-): 0.0979 % / 0.5405 % ||T1||/||T2|| : 12.4753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.564114 | | 2 1 | 2 5 | 126 | | 0.798159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030145 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019357 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017308 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.017522 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1951 % Double Excitation Contribution (+/-): 0.1946 % / 0.6103 % ||T1||/||T2|| : 11.1016 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 | 156 | | 0.279032 | | 2 1 | 1 4 | 94 | | 0.240888 | | 2 1 | 3 5 | 127 | | 0.896071 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.025208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017943 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2467758199 6.7151116477 2 0.3831113542 10.4249902538 3 0.5781314006 15.7317556649 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.334547367968852 @@ 3 2 -124.198211833639363 @@ 3 3 -124.003191787246095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0725 % Double Excitation Contribution : 2.9275 % ||T1||/||T2|| : 5.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908488 | | 3 1 | 2 5 | 126 | | 0.355612 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.056754 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.050270 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.037449 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9139 % Double Excitation Contribution : 3.0861 % ||T1||/||T2|| : 5.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.364752 | | 3 1 | 2 5 | 126 | | 0.890534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.035168 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.083555 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072597 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.045289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3886 % Double Excitation Contribution : 3.6114 % ||T1||/||T2|| : 5.1662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.947491 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.038226 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.058877 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.038748 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.061363 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.054329 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.042014 | | 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | 0.039857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.038008 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1405240696 3.8238544485 2 0.3671882560 9.9917007127 3 0.5665130348 15.4156038499 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.440799118226849 @@ 3 2 -124.214134931772776 @@ 3 3 -124.014810153021415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6941 % Double Excitation Contribution (+/-): 0.0651 % / 0.2407 % ||T1||/||T2|| : 18.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.817403 | | 3 1 | 2 5 | 126 | | 0.556075 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3616 % Double Excitation Contribution (+/-): 0.0979 % / 0.5405 % ||T1||/||T2|| : 12.4753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.564114 | | 3 1 | 2 5 | 126 | | 0.798159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030145 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019357 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017308 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.017522 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1951 % Double Excitation Contribution (+/-): 0.1946 % / 0.6103 % ||T1||/||T2|| : 11.1016 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 | 172 | | 0.279032 | | 3 1 | 1 4 | 94 | | 0.240888 | | 3 1 | 3 5 | 127 | | 0.896071 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.025208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017943 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5013132196 13.6414266287 2 0.5014338081 13.6447080093 3 0.5054481701 13.7539443553 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.080009968199164 @@ 4 2 -124.079889379677113 @@ 4 3 -124.075875017701577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5223 % Double Excitation Contribution : 5.4777 % ||T1||/||T2|| : 4.1540 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 | 112 | | 0.591298 | | 2 3 | 2 1 | 113 | | 0.330142 | | 3 2 | 1 1 | 81 | | -0.591298 | | 3 2 | 2 1 | 82 | | -0.330142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.050074 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.050074 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.050074 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.050074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194445 Printed all double excitations greater than 0.046809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8713 % Double Excitation Contribution : 6.1287 % ||T1||/||T2|| : 3.9137 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 | 112 | | 0.530708 | | 2 3 | 2 1 | 113 | | 0.301533 | | 3 2 | 1 1 | 81 | | 0.530708 | | 3 2 | 2 1 | 82 | | 0.301533 | | 4 1 | 1 5 | 65 | | -0.412673 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.071832 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051661 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.051661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6862 % Double Excitation Contribution : 4.3138 % ||T1||/||T2|| : 4.7097 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 | 112 | | 0.271014 | | 3 2 | 1 1 | 81 | | 0.271014 | | 4 1 | 1 5 | 65 | | 0.873629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.090041 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.067926 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.052886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041540 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4809244164 13.0866190696 2 0.5006184559 13.6225211457 3 0.5030485379 13.6886470424 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.100398771459481 @@ 4 2 -124.080704731934389 @@ 4 3 -124.078274649872284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7042 % Double Excitation Contribution (+/-): 0.3472 % / 0.9486 % ||T1||/||T2|| : 8.7275 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 | 112 | | 0.489733 | | 2 3 | 2 1 | 113 | | 0.278582 | | 3 2 | 1 1 | 81 | | 0.489733 | | 3 2 | 2 1 | 82 | | 0.278582 | | 4 1 | 1 5 | 65 | | 0.567231 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.007015 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004672 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (+) 28235 | -0.005468 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.006568 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (+) 35155 | -0.005468 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.006568 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.007015 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004672 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.015966 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.010395 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.010128 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.009972 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.005706 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.006540 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.008801 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.004554 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.007200 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.004630 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006602 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007785 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010839 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011815 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.005726 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.006027 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.006453 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.005134 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004967 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.009187 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006167 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006773 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006164 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.006565 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.004992 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.007827 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006368 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017268 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.011561 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010518 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011539 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008638 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.009536 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007380 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006340 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.005642 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006815 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009957 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.008133 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006341 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.005589 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009065 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.008243 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.004884 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005528 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.004716 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005251 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005935 | | 4 1 1 1 | 8 45 3 5 | 40 265 | (+) 88604 | 0.004768 | | 4 1 1 1 | 8 45 3 5 | 40 265 | (-) 88604 | -0.005123 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.006773 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.006164 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.006565 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.004992 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.007827 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006368 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017268 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.011561 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011539 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.009536 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006340 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.005642 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006815 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.006162 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006710 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.006180 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.004583 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005053 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.005188 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.005836 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010518 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.004884 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005251 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.005935 | | 3 1 2 1 | 21 26 1 4 | 101 191 | (+) 78157 | 0.004768 | | 3 1 2 1 | 21 26 1 4 | 101 191 | (-) 78157 | -0.005123 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.004630 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006602 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007785 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.010839 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.011815 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.005726 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.006027 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.019593 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.012590 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013142 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.011413 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006983 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.004866 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009065 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008243 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005528 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.004716 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.004554 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.007200 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.019593 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.012590 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013142 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.011413 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006983 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.004866 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.006162 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006710 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.006180 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.004583 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005053 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.005188 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.005836 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.006453 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.005134 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004967 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.009187 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006167 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009957 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.008133 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006341 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.005589 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008638 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.004553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0402 % Double Excitation Contribution (+/-): 0.4969 % / 1.4630 % ||T1||/||T2|| : 7.0728 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 | 112 | | 0.602792 | | 2 3 | 2 1 | 113 | | 0.335050 | | 3 2 | 1 1 | 81 | | -0.602792 | | 3 2 | 2 1 | 82 | | -0.335050 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028388 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.027999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.2059 % / 0.7815 % ||T1||/||T2|| : 10.0138 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 | 112 | | -0.353052 | | 2 3 | 2 1 | 113 | | -0.204193 | | 3 2 | 1 1 | 81 | | -0.353052 | | 3 2 | 2 1 | 82 | | -0.204193 | | 4 1 | 1 5 | 65 | | 0.798997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.023210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5813231878205443 Iter. 1: Coupled cluster CCSD energy : -124.5795895356277327 Iter. 2: Coupled cluster CCSD energy : -124.5876303658733235 Iter. 3: Coupled cluster CCSD energy : -124.5887395627737959 Iter. 4: Coupled cluster CCSD energy : -124.5882697941353001 Iter. 5: Coupled cluster CCSD energy : -124.5883117815702121 Iter. 6: Coupled cluster CCSD energy : -124.5883024273662159 Iter. 7: Coupled cluster CCSD energy : -124.5883015931420488 Iter. 8: Coupled cluster CCSD energy : -124.5883014715226551 Iter. 9: Coupled cluster CCSD energy : -124.5883016463486541 Iter. 10: Coupled cluster CCSD energy : -124.5883015762167787 Iter. 11: Coupled cluster CCSD energy : -124.5883015988498528 Iter. 12: Coupled cluster CCSD energy : -124.5883015965856089 CCSD energy converged to within 0.10D-07 is -124.588301596586 Final 2-norm of the CC vector function: 2.52444050D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1581438539 Total RSTAR energy: -124.5813231878 Total CCSD energy: -124.5883015966 +--------------------------------------------+ ! 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: 118745 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 0.3222613439 8.7691772450 2 0.3565648751 9.7026238117 3 0.5076510097 13.8138866694 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.266040252680114 @@ 1 2 -124.231736721502713 @@ 1 3 -124.080650586889305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4198 % Double Excitation Contribution : 4.5802 % ||T1||/||T2|| : 4.5643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.933594 | | 1 1 | 2 5 | 222 | | 0.235913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091405 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069170 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.064757 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048579 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.045336 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.045336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4876 % Double Excitation Contribution : 5.5124 % ||T1||/||T2|| : 4.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.249959 | | 1 1 | 2 5 | 222 | | 0.928231 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093856 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.079624 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.055860 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.058060 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.047902 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.061990 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.047273 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.061990 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.047273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194409 Printed all double excitations greater than 0.046957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0905 % Double Excitation Contribution : 43.9095 % ||T1||/||T2|| : 1.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.712956 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.281523 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.340385 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.281523 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.340385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.149787 Printed all double excitations greater than 0.132528 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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 0.2917237684 7.9382075460 2 0.3301073342 8.9826775010 3 0.4724902493 12.8571137096 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.296577828154142 @@ 1 2 -124.258194262401958 @@ 1 3 -124.115811347269272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0828 % Double Excitation Contribution (+/-): 0.1428 % / 0.7745 % ||T1||/||T2|| : 10.3934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.944650 | | 1 1 | 3 5 | 223 | | 0.241132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025939 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025688 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022666 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.020309 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026955 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020455 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1727 % Double Excitation Contribution (+/-): 0.0722 % / 0.7551 % ||T1||/||T2|| : 10.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.968164 | | 1 1 | 6 5 | 226 | | 0.205885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038222 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026311 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.021649 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022606 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.019169 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4121 % Double Excitation Contribution (+/-): 0.6002 % / 0.9877 % ||T1||/||T2|| : 7.8724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | -0.317682 | | 2 2 | 1 1 | 276 | | -0.542558 | | 2 2 | 2 1 | 277 | | -0.330312 | | 3 3 | 1 1 | 307 | | -0.542558 | | 3 3 | 2 1 | 308 | | -0.330312 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.027410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025203 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.2467808365 6.7152481584 2 0.3835553341 10.4370715628 3 0.5665977662 15.4179095091 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.341520760056795 @@ 2 2 -124.204746262453881 @@ 2 3 -124.021703830366562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9377 % Double Excitation Contribution : 5.0623 % ||T1||/||T2|| : 4.3306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896512 | | 2 1 | 2 5 | 126 | | 0.356443 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.077927 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077037 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.048454 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.051831 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9033 % Double Excitation Contribution : 6.0967 % ||T1||/||T2|| : 3.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.357296 | | 2 1 | 2 5 | 126 | | 0.874292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.049922 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.105081 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.123106 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.072076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193807 Printed all double excitations greater than 0.049383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8613 % Double Excitation Contribution : 22.1387 % ||T1||/||T2|| : 1.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.854916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.123438 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.213192 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.160592 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.246709 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.109596 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.099775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.176478 Printed all double excitations greater than 0.094103 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1448724708 3.9421804631 2 0.3693463866 10.0504264317 3 0.5676117871 15.4455024203 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.443429125832964 @@ 2 2 -124.218955210009867 @@ 2 3 -124.020689809505257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4946 % Double Excitation Contribution (+/-): 0.0687 % / 0.4366 % ||T1||/||T2|| : 14.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.816906 | | 2 1 | 2 5 | 126 | | 0.554986 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023411 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.015670 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.015698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8695 % Double Excitation Contribution (+/-): 0.1086 % / 1.0219 % ||T1||/||T2|| : 9.3517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.561291 | | 2 1 | 2 5 | 126 | | 0.797087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.023053 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044937 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.026352 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.029318 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022003 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4377 % Double Excitation Contribution (+/-): 0.1528 % / 1.4096 % ||T1||/||T2|| : 7.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.954485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.035959 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.034357 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.039278 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.027477 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.027046 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.025697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.2467808365 6.7152481584 2 0.3835553341 10.4370715628 3 0.5665977662 15.4179095091 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.341520760056810 @@ 3 2 -124.204746262453853 @@ 3 3 -124.021703830366604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9377 % Double Excitation Contribution : 5.0623 % ||T1||/||T2|| : 4.3306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896512 | | 3 1 | 2 5 | 126 | | 0.356443 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.077927 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077037 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.048454 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.051831 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9033 % Double Excitation Contribution : 6.0967 % ||T1||/||T2|| : 3.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.357296 | | 3 1 | 2 5 | 126 | | 0.874292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.049922 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.105081 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.123106 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.072076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193807 Printed all double excitations greater than 0.049383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8613 % Double Excitation Contribution : 22.1387 % ||T1||/||T2|| : 1.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.854916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.123438 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.213192 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.160592 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.246709 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.109596 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.099775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.176478 Printed all double excitations greater than 0.094103 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1448724708 3.9421804631 2 0.3693463866 10.0504264317 3 0.5676117871 15.4455024203 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.443429125832992 @@ 3 2 -124.218955210009824 @@ 3 3 -124.020689809505299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4946 % Double Excitation Contribution (+/-): 0.0687 % / 0.4366 % ||T1||/||T2|| : 14.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.816906 | | 3 1 | 2 5 | 126 | | 0.554986 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023411 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.015670 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.015698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8695 % Double Excitation Contribution (+/-): 0.1086 % / 1.0219 % ||T1||/||T2|| : 9.3517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.561291 | | 3 1 | 2 5 | 126 | | 0.797087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.023053 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044937 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.026352 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.029318 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022003 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4377 % Double Excitation Contribution (+/-): 0.1528 % / 1.4096 % ||T1||/||T2|| : 7.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.954485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.035959 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.034357 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.039278 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.027477 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.027046 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.025697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024999 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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 0.4416755861 12.0186040706 2 0.5071714504 13.8008371968 3 0.5092848175 13.8583448406 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.146626010445104 @@ 4 2 -124.081130146199314 @@ 4 3 -124.079016779109523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2258 % Double Excitation Contribution : 60.7742 % ||T1||/||T2|| : 0.8034 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 | 112 | | -0.160695 | | 3 2 | 1 1 | 81 | | -0.160695 | | 4 1 | 1 5 | 65 | | 0.552942 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.519982 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.360236 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.360236 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.125261 Printed all double excitations greater than 0.155916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0375 % Double Excitation Contribution : 5.9625 % ||T1||/||T2|| : 3.9713 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 | 112 | | 0.583552 | | 2 3 | 2 1 | 113 | | 0.335720 | | 3 2 | 1 1 | 81 | | -0.583552 | | 3 2 | 2 1 | 82 | | -0.335720 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.026487 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.026487 | | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.010151 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.024155 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.012145 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.018975 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | -0.011734 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.010151 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024155 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.012145 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.018975 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.011734 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024155 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.018975 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.012145 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.011734 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.010151 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024155 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.018975 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.012145 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | -0.011734 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.010151 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016556 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.012465 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.013987 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.023073 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.012228 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.023514 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.010493 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.017348 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016556 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.022519 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.015153 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.017040 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.040917 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.027642 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.025774 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.020340 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.015687 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.014267 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.023756 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019728 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.016608 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.014014 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.011358 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.024392 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019728 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013946 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.010444 | | 4 1 1 1 | 13 30 4 4 | 61 195 | 78685 | 0.010092 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.010130 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012823 | | 4 1 1 1 | 8 45 3 5 | 40 265 | 88604 | 0.011168 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016556 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.022519 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.015153 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.017040 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.040917 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.027642 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.025774 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.020340 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.015687 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014267 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.029681 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.014302 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.012465 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.020555 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.010897 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.010130 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.009992 | | 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | -0.009841 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.012823 | | 3 1 2 1 | 21 26 1 4 | 101 191 | 78157 | -0.011168 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.009992 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.013987 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.023073 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.012228 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.040917 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.028277 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.030512 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.026124 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018404 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.011083 | | 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.010771 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.024392 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019728 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013946 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.010444 | | 3 1 2 1 | 31 48 1 5 | 111 268 | 89101 | -0.010092 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016556 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.012465 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.040917 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.028277 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.030512 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.026124 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.018404 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.011083 | | 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | 0.010771 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.029681 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.014302 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.012465 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.020555 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.010897 | | 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | 0.009841 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.023514 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.010493 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.017348 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.023756 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019728 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.016608 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.014014 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.011358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193946 Printed all double excitations greater than 0.009767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0761 % Double Excitation Contribution : 5.9239 % ||T1||/||T2|| : 3.9851 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 | 112 | | 0.519634 | | 2 3 | 2 1 | 113 | | 0.293066 | | 3 2 | 1 1 | 81 | | 0.519634 | | 3 2 | 2 1 | 82 | | 0.293066 | | 4 1 | 1 5 | 65 | | 0.452166 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.030457 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.016256 | | 3 2 1 1 | 7 1 5 5 | 131 125 | 28155 | 0.011469 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.016256 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.013003 | | 3 2 1 1 | 7 2 5 5 | 131 126 | 28381 | 0.010116 | | 3 2 1 1 | 1 7 5 5 | 125 131 | 29505 | 0.011469 | | 3 2 1 1 | 2 7 5 5 | 126 131 | 29506 | 0.010116 | | 4 2 2 1 | 3 1 1 5 | 158 125 | 28182 | -0.011151 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.018154 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015716 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.017967 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.011770 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.010161 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.010399 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.017967 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010161 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.011770 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.010399 | | 3 1 1 2 | 1 19 5 1 | 125 174 | 39223 | -0.011151 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.018154 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015716 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.048440 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.024787 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.040818 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.029323 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.013529 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.023488 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.028637 | | 4 1 1 1 | 12 44 5 3 | 76 154 | 72878 | -0.010898 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.012508 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.020445 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.010812 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.018585 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012747 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013834 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.018799 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.013361 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014110 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.038553 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.026451 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.023648 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.018014 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.014162 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.012330 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.025600 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.019672 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015441 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.012501 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.010354 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.023438 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.019565 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012832 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.011547 | | 4 1 1 1 | 8 45 3 5 | 40 265 | 88604 | 0.009968 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.013834 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.018799 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.013361 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.014110 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.038553 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.026451 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.023648 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.018014 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.014162 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.012330 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.025210 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.010948 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010781 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.017502 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.011547 | | 3 1 2 1 | 21 26 1 4 | 101 191 | 78157 | 0.009968 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012508 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.020445 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.010812 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.043904 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.029213 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.028765 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.023898 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.017169 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.009964 | | 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.009879 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.023438 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019565 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012832 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043904 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.029213 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.028765 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.023898 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.017169 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.009964 | | 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | -0.009879 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.025210 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010948 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.010781 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.017502 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.018585 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.012747 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.025600 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019672 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015441 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.012501 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.010354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.009736 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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 0.4516420425 12.2898051426 2 0.4844717542 13.1831470432 3 0.5036489289 13.7049845123 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.136659554132677 @@ 4 2 -124.103829842357086 @@ 4 3 -124.084652667644974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0998 % Double Excitation Contribution (+/-): 0.6565 % / 56.2437 % ||T1||/||T2|| : 0.8703 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 | 112 | | 0.394494 | | 2 3 | 2 1 | 113 | | 0.231506 | | 3 2 | 1 1 | 81 | | -0.394494 | | 3 2 | 2 1 | 82 | | -0.231506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.491511 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.349243 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.349243 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.205604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.131301 Printed all double excitations greater than 0.150864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5608 % Double Excitation Contribution (+/-): 0.3155 % / 1.1237 % ||T1||/||T2|| : 8.2755 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 | 112 | | 0.457661 | | 2 3 | 2 1 | 113 | | 0.270212 | | 3 2 | 1 1 | 81 | | 0.457661 | | 3 2 | 2 1 | 82 | | 0.270212 | | 4 1 | 1 5 | 65 | | 0.622584 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.025712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3232 % Double Excitation Contribution (+/-): 0.2090 % / 1.4678 % ||T1||/||T2|| : 7.6575 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 | 112 | | -0.386679 | | 2 3 | 2 1 | 113 | | -0.225739 | | 3 2 | 1 1 | 81 | | -0.386679 | | 3 2 | 2 1 | 82 | | -0.225739 | | 4 1 | 1 5 | 65 | | 0.747125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.031567 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.031567 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.034115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025898 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5883015965856089 Iter. 1: Coupled cluster CC3 energy : -124.6014127672504941 Iter. 2: Coupled cluster CC3 energy : -124.6010969585367718 Iter. 3: Coupled cluster CC3 energy : -124.6016216969027113 Iter. 4: Coupled cluster CC3 energy : -124.6017757425971126 Iter. 5: Coupled cluster CC3 energy : -124.6017538986816504 Iter. 6: Coupled cluster CC3 energy : -124.6017541045535637 Iter. 7: Coupled cluster CC3 energy : -124.6017550724650249 Iter. 8: Coupled cluster CC3 energy : -124.6017548203668781 Iter. 9: Coupled cluster CC3 energy : -124.6017548360169798 Iter. 10: Coupled cluster CC3 energy : -124.6017548320479733 CC3 energy converged to within 0.10D-07 is -124.601754832048 Final 2-norm of the CC vector function: 4.59986420D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1581438539 Total RSTAR energy: -124.5883015966 Total CC3 energy: -124.6017548320 +--------------------------------------------+ ! 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: 118745 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= 0.507651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3156323938 8.5887943374 2 0.3529362833 9.6038848053 3 0.4774380496 12.9917502050 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.286122438226968 @@ 1 2 -124.248818548790950 @@ 1 3 -124.124316782413956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3733 % Double Excitation Contribution : 5.6267 % ||T1||/||T2|| : 4.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.926918 | | 1 1 | 2 5 | 222 | | 0.243651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100630 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070508 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.071304 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048485 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057718 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194292 Printed all double excitations greater than 0.047441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3481 % Double Excitation Contribution : 6.6519 % ||T1||/||T2|| : 3.7461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.241681 | | 1 1 | 2 5 | 222 | | 0.924380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098910 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082257 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057737 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059586 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.077290 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.052933 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.077290 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.052933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193234 Printed all double excitations greater than 0.051582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1598 % Double Excitation Contribution : 79.8402 % ||T1||/||T2|| : 0.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | -0.148088 | | 1 1 | 3 5 | 223 | | 0.371841 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.384207 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.462484 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.384207 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.462484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.089799 Printed all double excitations greater than 0.178707 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= 0.477438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315763 8.592339 2 0.353004 9.605732 3 0.477761 13.000528 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= 0.477761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315762 8.592311 2 0.353004 9.605716 3 0.477758 13.000448 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.123997160065656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3870 % Double Excitation Contribution : 5.6130 % ||T1||/||T2|| : 4.1007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.927008 | | 1 1 | 2 5 | 222 | | 0.243553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100487 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070504 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.071226 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048505 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057563 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194306 Printed all double excitations greater than 0.047383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3606 % Double Excitation Contribution : 6.6394 % ||T1||/||T2|| : 3.7499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.241778 | | 1 1 | 2 5 | 222 | | 0.924418 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098835 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082212 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057717 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059567 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.077155 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.052899 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.077155 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.052899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193247 Printed all double excitations greater than 0.051534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3007 % Double Excitation Contribution : 79.6993 % ||T1||/||T2|| : 0.5047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | -0.148060 | | 1 1 | 3 5 | 223 | | 0.373364 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.383753 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.462168 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.383753 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.462168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.090113 Printed all double excitations greater than 0.178549 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= 0.353004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316254 8.605719 2 0.353266 9.612843 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= 0.353266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316254 8.605699 2 0.353265 9.612832 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.248489753244726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4406 % Double Excitation Contribution : 5.5594 % ||T1||/||T2|| : 4.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.927361 | | 1 1 | 2 5 | 222 | | 0.243146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100027 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070489 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.070953 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048561 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056914 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194361 Printed all double excitations greater than 0.047157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4084 % Double Excitation Contribution : 6.5916 % ||T1||/||T2|| : 3.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.242143 | | 1 1 | 2 5 | 222 | | 0.924566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098589 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082077 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057660 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059515 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.076628 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.052724 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.076628 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.052724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193296 Printed all double excitations greater than 0.051348 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316392 8.609462 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316392 8.609451 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.285363305043759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4553 % Double Excitation Contribution : 5.5447 % ||T1||/||T2|| : 4.1274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.927439 | | 1 1 | 2 5 | 222 | | 0.243118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099868 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070480 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.070861 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048576 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056753 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194376 Printed all double excitations greater than 0.047094 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.472490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2863797147 7.7927884459 2 0.3276496227 8.9157997697 3 0.4698385685 12.7849578045 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.315375117376377 @@ 1 2 -124.274105209341172 @@ 1 3 -124.131916263532133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8363 % Double Excitation Contribution (+/-): 0.1949 % / 0.9688 % ||T1||/||T2|| : 9.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.945599 | | 1 1 | 3 5 | 223 | | 0.234050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028407 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027397 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023523 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027703 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026038 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0216 % Double Excitation Contribution (+/-): 0.0945 % / 0.8839 % ||T1||/||T2|| : 10.0602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.968298 | | 1 1 | 6 5 | 226 | | 0.203612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040472 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026648 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023109 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023015 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7255 % Double Excitation Contribution (+/-): 0.9240 % / 1.3505 % ||T1||/||T2|| : 6.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | -0.390374 | | 2 2 | 1 1 | 276 | | -0.520767 | | 2 2 | 2 1 | 277 | | -0.319781 | | 3 3 | 1 1 | 307 | | -0.520767 | | 3 3 | 2 1 | 308 | | -0.319781 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.038492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030163 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= 0.469839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286386 7.792959 2 0.327653 8.915884 3 0.469832 12.784769 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.131923188052440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8363 % Double Excitation Contribution (+/-): 0.1949 % / 0.9688 % ||T1||/||T2|| : 9.2158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.945599 | | 1 1 | 3 5 | 223 | | 0.234050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028407 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027397 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023523 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027703 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026038 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0216 % Double Excitation Contribution (+/-): 0.0945 % / 0.8839 % ||T1||/||T2|| : 10.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.968299 | | 1 1 | 6 5 | 226 | | 0.203613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040473 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026648 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023109 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023015 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7255 % Double Excitation Contribution (+/-): 0.9240 % / 1.3505 % ||T1||/||T2|| : 6.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | -0.390373 | | 2 2 | 1 1 | 276 | | -0.520767 | | 2 2 | 2 1 | 277 | | -0.319781 | | 3 3 | 1 1 | 307 | | -0.520767 | | 3 3 | 2 1 | 308 | | -0.319781 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.038492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030163 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= 0.327653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286870 7.806119 2 0.327917 8.923082 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= 0.327917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286869 7.806104 2 0.327917 8.923075 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.273837864079681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8504 % Double Excitation Contribution (+/-): 0.1919 % / 0.9576 % ||T1||/||T2|| : 9.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.945580 | | 1 1 | 3 5 | 223 | | 0.234430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028236 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027321 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023499 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027691 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025709 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0293 % Double Excitation Contribution (+/-): 0.0934 % / 0.8773 % ||T1||/||T2|| : 10.1006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.968332 | | 1 1 | 6 5 | 226 | | 0.203751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040359 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026647 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023045 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022984 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019704 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286995 7.809519 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286994 7.809512 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.314760539073077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8533 % Double Excitation Contribution (+/-): 0.1913 % / 0.9554 % ||T1||/||T2|| : 9.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.945583 | | 1 1 | 3 5 | 223 | | 0.234482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028199 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027285 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023479 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027686 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025655 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021417 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.566598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2438394741 6.6352096140 2 0.3795910544 10.3291980247 3 0.5503207955 14.9749906050 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.357915357995211 @@ 2 2 -124.222163777620551 @@ 2 3 -124.051434036549381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1305 % Double Excitation Contribution : 5.8695 % ||T1||/||T2|| : 4.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896903 | | 2 1 | 2 5 | 126 | | 0.344979 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087284 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.082139 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.050644 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054082 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194042 Printed all double excitations greater than 0.048454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6595 % Double Excitation Contribution : 7.3405 % ||T1||/||T2|| : 3.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.343632 | | 2 1 | 2 5 | 126 | | 0.873142 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.117935 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.135689 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6958 % Double Excitation Contribution : 49.3042 % ||T1||/||T2|| : 1.0140 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 | 156 | | -0.163249 | | 2 1 | 3 5 | 127 | | 0.671277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.313248 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.247019 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.368780 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.292223 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.155842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.142402 Printed all double excitations greater than 0.140434 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= 0.550321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243884 6.636418 2 0.379637 10.330443 3 0.550467 14.978967 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= 0.550467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243884 6.636408 2 0.379636 10.330433 3 0.550466 14.978933 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.051289155303493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1348 % Double Excitation Contribution : 5.8652 % ||T1||/||T2|| : 4.0062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896898 | | 2 1 | 2 5 | 126 | | 0.345052 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087215 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.082113 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.050631 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054078 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6667 % Double Excitation Contribution : 7.3333 % ||T1||/||T2|| : 3.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.343710 | | 2 1 | 2 5 | 126 | | 0.873150 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.117834 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.135627 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9148 % Double Excitation Contribution : 49.0852 % ||T1||/||T2|| : 1.0185 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 | 156 | | -0.162902 | | 2 1 | 3 5 | 127 | | 0.672936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.311914 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.247104 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.367253 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.292200 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.155626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.142709 Printed all double excitations greater than 0.140122 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= 0.379636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244319 6.648259 2 0.380081 10.342532 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= 0.380081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244318 6.648233 2 0.380080 10.342507 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.221674672325420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1841 % Double Excitation Contribution : 5.8159 % ||T1||/||T2|| : 4.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896888 | | 2 1 | 2 5 | 126 | | 0.345750 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086630 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081875 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.050490 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054026 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194097 Printed all double excitations greater than 0.048232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7453 % Double Excitation Contribution : 7.2547 % ||T1||/||T2|| : 3.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.344484 | | 2 1 | 2 5 | 126 | | 0.873239 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.116892 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.134947 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053869 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244625 6.656578 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244624 6.656562 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 -124.357130656964543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2179 % Double Excitation Contribution : 5.7821 % ||T1||/||T2|| : 4.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896909 | | 2 1 | 2 5 | 126 | | 0.346162 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086239 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081710 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.050395 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.053988 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194132 Printed all double excitations greater than 0.048092 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.567612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1447683999 3.9393485505 2 0.3653007148 9.9403381028 3 0.5573966294 15.1675338412 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.456986432170694 @@ 2 2 -124.236454117242303 @@ 2 3 -124.044358202603291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3882 % Double Excitation Contribution (+/-): 0.0844 % / 0.5273 % ||T1||/||T2|| : 12.7461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.820554 | | 2 1 | 2 5 | 126 | | 0.549256 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026380 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016968 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6237 % Double Excitation Contribution (+/-): 0.1502 % / 1.2261 % ||T1||/||T2|| : 8.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.554211 | | 2 1 | 2 5 | 126 | | 0.800843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.030300 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049265 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027139 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.0242 % Double Excitation Contribution (+/-): 0.7842 % / 36.1917 % ||T1||/||T2|| : 1.3056 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 | 156 | | -0.449281 | | 2 1 | 3 5 | 127 | | 0.616549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.341051 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.399752 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.128664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.158776 Printed all double excitations greater than 0.121616 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= 0.557397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144780 3.939668 2 0.365318 9.940808 3 0.557519 15.170870 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= 0.557519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144780 3.939664 2 0.365318 9.940802 3 0.557519 15.170853 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.044236239813898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3883 % Double Excitation Contribution (+/-): 0.0844 % / 0.5273 % ||T1||/||T2|| : 12.7466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.820542 | | 2 1 | 2 5 | 126 | | 0.549274 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026378 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016964 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6237 % Double Excitation Contribution (+/-): 0.1502 % / 1.2261 % ||T1||/||T2|| : 8.4653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.554228 | | 2 1 | 2 5 | 126 | | 0.800832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.030298 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049259 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027142 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4711 % Double Excitation Contribution (+/-): 0.7740 % / 35.7549 % ||T1||/||T2|| : 1.3182 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 | 156 | | -0.446544 | | 2 1 | 3 5 | 127 | | 0.621961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.338893 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.397062 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.127915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.159338 Printed all double excitations greater than 0.120878 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= 0.365318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145065 3.947425 2 0.365842 9.955076 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= 0.365842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145065 3.947411 2 0.365842 9.955056 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.235913239319189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3949 % Double Excitation Contribution (+/-): 0.0835 % / 0.5216 % ||T1||/||T2|| : 12.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.820277 | | 2 1 | 2 5 | 126 | | 0.549698 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026206 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016912 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6433 % Double Excitation Contribution (+/-): 0.1467 % / 1.2099 % ||T1||/||T2|| : 8.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.554827 | | 2 1 | 2 5 | 126 | | 0.800518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.029727 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049005 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027087 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023295 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145343 3.954995 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145343 3.954989 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 -124.456411663963067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4011 % Double Excitation Contribution (+/-): 0.0826 % / 0.5163 % ||T1||/||T2|| : 12.8834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.820042 | | 2 1 | 2 5 | 126 | | 0.550079 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026043 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016863 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015477 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.566598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2438394741 6.6352096140 2 0.3795910544 10.3291980247 3 0.5503207955 14.9749906050 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.357915357995196 @@ 3 2 -124.222163777620594 @@ 3 3 -124.051434036549338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1305 % Double Excitation Contribution : 5.8695 % ||T1||/||T2|| : 4.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896903 | | 3 1 | 2 5 | 126 | | 0.344979 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087284 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.082139 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.050644 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054082 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194042 Printed all double excitations greater than 0.048454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6595 % Double Excitation Contribution : 7.3405 % ||T1||/||T2|| : 3.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.343632 | | 3 1 | 2 5 | 126 | | 0.873142 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.117935 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.135689 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6958 % Double Excitation Contribution : 49.3042 % ||T1||/||T2|| : 1.0140 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 | 172 | | -0.163249 | | 3 1 | 3 5 | 127 | | 0.671277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.313248 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.247019 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.368780 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.292223 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.155842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.142402 Printed all double excitations greater than 0.140434 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= 0.550321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243884 6.636418 2 0.379637 10.330443 3 0.550467 14.978967 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= 0.550467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243884 6.636408 2 0.379636 10.330433 3 0.550466 14.978933 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.051289155303451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1348 % Double Excitation Contribution : 5.8652 % ||T1||/||T2|| : 4.0062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896898 | | 3 1 | 2 5 | 126 | | 0.345052 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087215 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.082113 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.050631 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054078 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6667 % Double Excitation Contribution : 7.3333 % ||T1||/||T2|| : 3.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.343710 | | 3 1 | 2 5 | 126 | | 0.873150 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.117834 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.135627 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9148 % Double Excitation Contribution : 49.0852 % ||T1||/||T2|| : 1.0185 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 | 172 | | -0.162902 | | 3 1 | 3 5 | 127 | | 0.672936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.311914 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.247104 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.367253 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.292200 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.155626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.142709 Printed all double excitations greater than 0.140122 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= 0.379636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244319 6.648259 2 0.380081 10.342532 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= 0.380081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244318 6.648233 2 0.380080 10.342507 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.221674672325463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1841 % Double Excitation Contribution : 5.8159 % ||T1||/||T2|| : 4.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896888 | | 3 1 | 2 5 | 126 | | 0.345750 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086630 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081875 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.050490 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054026 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194097 Printed all double excitations greater than 0.048232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7453 % Double Excitation Contribution : 7.2547 % ||T1||/||T2|| : 3.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.344484 | | 3 1 | 2 5 | 126 | | 0.873239 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.116892 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.134947 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053869 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244625 6.656578 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244624 6.656562 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 -124.357130656964543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2179 % Double Excitation Contribution : 5.7821 % ||T1||/||T2|| : 4.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896909 | | 3 1 | 2 5 | 126 | | 0.346162 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086239 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081710 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.050395 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.053988 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194132 Printed all double excitations greater than 0.048092 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.567612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1447683999 3.9393485505 2 0.3653007148 9.9403381027 3 0.5573966294 15.1675338412 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.456986432170680 @@ 3 2 -124.236454117242360 @@ 3 3 -124.044358202603263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3882 % Double Excitation Contribution (+/-): 0.0844 % / 0.5273 % ||T1||/||T2|| : 12.7461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.820554 | | 3 1 | 2 5 | 126 | | 0.549256 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026380 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016968 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6237 % Double Excitation Contribution (+/-): 0.1502 % / 1.2261 % ||T1||/||T2|| : 8.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.554211 | | 3 1 | 2 5 | 126 | | 0.800843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.030300 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049265 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027139 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.0242 % Double Excitation Contribution (+/-): 0.7842 % / 36.1917 % ||T1||/||T2|| : 1.3056 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 | 172 | | -0.449281 | | 3 1 | 3 5 | 127 | | 0.616549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.341051 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.399752 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.128664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.158776 Printed all double excitations greater than 0.121616 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= 0.557397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144780 3.939668 2 0.365318 9.940808 3 0.557519 15.170870 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= 0.557519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144780 3.939664 2 0.365318 9.940802 3 0.557519 15.170853 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.044236239813884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3883 % Double Excitation Contribution (+/-): 0.0844 % / 0.5273 % ||T1||/||T2|| : 12.7466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.820542 | | 3 1 | 2 5 | 126 | | 0.549274 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026378 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016964 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6237 % Double Excitation Contribution (+/-): 0.1502 % / 1.2261 % ||T1||/||T2|| : 8.4653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.554228 | | 3 1 | 2 5 | 126 | | 0.800832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.030298 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049259 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027142 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4711 % Double Excitation Contribution (+/-): 0.7740 % / 35.7549 % ||T1||/||T2|| : 1.3182 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 | 172 | | -0.446544 | | 3 1 | 3 5 | 127 | | 0.621961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.338893 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.397062 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.127915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.159338 Printed all double excitations greater than 0.120878 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= 0.365318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145065 3.947425 2 0.365842 9.955076 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= 0.365842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145065 3.947411 2 0.365842 9.955056 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.235913239319245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3949 % Double Excitation Contribution (+/-): 0.0835 % / 0.5216 % ||T1||/||T2|| : 12.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.820277 | | 3 1 | 2 5 | 126 | | 0.549698 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026206 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016912 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6433 % Double Excitation Contribution (+/-): 0.1467 % / 1.2099 % ||T1||/||T2|| : 8.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.554827 | | 3 1 | 2 5 | 126 | | 0.800518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.029727 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049005 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027087 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023295 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145343 3.954995 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145343 3.954989 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 -124.456411663963053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4011 % Double Excitation Contribution (+/-): 0.0826 % / 0.5163 % ||T1||/||T2|| : 12.8834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.820042 | | 3 1 | 2 5 | 126 | | 0.550079 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026043 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016863 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015477 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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= 0.509285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4133867681 11.2488261748 2 0.5016225545 13.6498440582 3 0.5045316067 13.7290033970 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.188368063921004 @@ 4 2 -124.100132277571319 @@ 4 3 -124.097223225309932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7833 % Double Excitation Contribution : 75.2167 % ||T1||/||T2|| : 0.5740 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 | 112 | | -0.127571 | | 3 2 | 1 1 | 81 | | -0.127571 | | 4 1 | 1 5 | 65 | | 0.435353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.583804 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.400425 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.400425 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.225216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.099566 Printed all double excitations greater than 0.173455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0808 % Double Excitation Contribution : 8.9192 % ||T1||/||T2|| : 3.1956 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 | 112 | | 0.571994 | | 2 3 | 2 1 | 113 | | 0.334483 | | 3 2 | 1 1 | 81 | | -0.571994 | | 3 2 | 2 1 | 82 | | -0.334483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.026798 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.026798 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.030648 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014148 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.023759 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | -0.013367 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.030648 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014148 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.023759 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013367 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.030648 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.023759 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014148 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013367 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.030648 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.023759 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014148 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | -0.013367 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021421 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016149 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012441 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017500 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.026300 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.012438 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.035747 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.014830 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.023315 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021421 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.028267 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.018766 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.019925 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.055704 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037850 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.031488 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023922 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.017125 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016584 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.033120 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.026931 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019974 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.016397 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012432 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.033621 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.026931 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.017299 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.012509 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.013987 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.013959 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021421 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.028267 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.018766 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.019925 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.055704 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037850 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.031488 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023922 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.017125 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016584 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.042873 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.019236 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016149 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025867 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013191 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013987 | | 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | -0.012857 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.013959 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012441 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017500 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.026300 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.012438 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.055704 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038352 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.036035 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029900 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.019649 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.033621 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026931 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.017299 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.012509 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021421 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016149 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.055704 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038352 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.036035 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029900 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.019649 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.042873 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.019236 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016149 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025867 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013191 | | 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | 0.012857 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.035747 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.014830 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.023315 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.033120 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026931 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019974 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.016397 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.190873 Printed all double excitations greater than 0.011946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4219 % Double Excitation Contribution : 8.5781 % ||T1||/||T2|| : 3.2646 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 | 112 | | 0.526117 | | 2 3 | 2 1 | 113 | | 0.302528 | | 3 2 | 1 1 | 81 | | 0.526117 | | 3 2 | 2 1 | 82 | | 0.302528 | | 4 1 | 1 5 | 65 | | 0.390192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.013457 | | 3 2 1 1 | 2 1 5 4 | 126 94 | 21144 | -0.012220 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.013457 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.038980 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.021596 | | 3 2 1 1 | 1 2 4 5 | 94 126 | 28344 | -0.012220 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021596 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.015148 | | 4 2 2 1 | 3 1 1 5 | 158 125 | 28182 | -0.012564 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024594 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.020586 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022943 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.013215 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.013811 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.011774 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.022943 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.013811 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.013215 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.011774 | | 3 1 1 2 | 1 19 5 1 | 125 174 | 39223 | -0.012564 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024594 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.020586 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.044405 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.021399 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.036348 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.026629 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.020480 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.025222 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016254 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.024205 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.030202 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.012869 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.018225 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.018210 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.024616 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.016859 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.017098 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.052750 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.036260 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029511 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.021787 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.015890 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.014972 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034162 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.026302 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.019041 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.015110 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.032250 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.026560 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016184 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.013150 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012992 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.018210 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.024616 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.016859 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.017098 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.052750 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.036260 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.029511 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.021787 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.015890 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014972 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.038148 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.015573 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.014141 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.022972 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013150 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.012992 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.016254 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.024205 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.057580 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038715 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.034728 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.028199 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018825 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.032250 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026560 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016184 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.057580 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038715 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034728 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.028199 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.018825 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.038148 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.015573 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.014141 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.022972 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.030202 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012869 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.018225 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.034162 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026302 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019041 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191230 Printed all double excitations greater than 0.011715 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= 0.504532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413433 11.250071 2 0.501637 13.650235 3 0.504543 13.729300 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.097212309026901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7835 % Double Excitation Contribution : 75.2165 % ||T1||/||T2|| : 0.5740 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 | 112 | | -0.127561 | | 3 2 | 1 1 | 81 | | -0.127561 | | 4 1 | 1 5 | 65 | | 0.435363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.583803 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.400426 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.400426 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.225218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.099566 Printed all double excitations greater than 0.173455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0863 % Double Excitation Contribution : 8.9137 % ||T1||/||T2|| : 3.1967 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 | 112 | | 0.572018 | | 2 3 | 2 1 | 113 | | 0.334484 | | 3 2 | 1 1 | 81 | | -0.572018 | | 3 2 | 2 1 | 82 | | -0.334484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.026787 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.026787 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.030638 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014146 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.023751 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | -0.013365 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.030638 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014146 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.023751 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013365 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.030638 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.023751 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014146 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013365 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.030638 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.023751 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014146 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | -0.013365 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021416 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016146 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012436 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017492 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.026292 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.012436 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.035739 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.014826 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.023310 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021416 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.028261 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.018762 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.019921 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.055674 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037830 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.031478 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023915 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.017124 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016578 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.033103 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.026918 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019968 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.016391 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012431 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.033604 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.026918 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.017293 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.012505 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.013984 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.013957 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021416 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.028261 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.018762 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.019921 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.055674 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037830 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.031478 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023915 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.017124 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016578 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.042863 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.019231 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016146 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025861 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013188 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013984 | | 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | -0.012855 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.013957 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012436 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017492 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.026292 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.012436 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.055674 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038332 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.036025 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029892 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.019648 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.033604 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026918 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.017293 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.012505 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021416 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016146 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.055674 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038332 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.036025 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029892 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.019648 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.042863 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.019231 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016146 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025861 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013188 | | 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | 0.012855 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.035739 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.014826 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.023310 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.033103 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026918 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019968 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.016391 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.011942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4262 % Double Excitation Contribution : 8.5738 % ||T1||/||T2|| : 3.2655 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 | 112 | | 0.526133 | | 2 3 | 2 1 | 113 | | 0.302538 | | 3 2 | 1 1 | 81 | | 0.526133 | | 3 2 | 2 1 | 82 | | 0.302538 | | 4 1 | 1 5 | 65 | | 0.390192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.013454 | | 3 2 1 1 | 2 1 5 4 | 126 94 | 21144 | -0.012216 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.013454 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.038991 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.021596 | | 3 2 1 1 | 1 2 4 5 | 94 126 | 28344 | -0.012216 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021596 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.015141 | | 4 2 2 1 | 3 1 1 5 | 158 125 | 28182 | -0.012558 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024586 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.020579 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022939 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.013214 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.013809 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.011772 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.022939 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.013809 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.013214 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.011772 | | 3 1 1 2 | 1 19 5 1 | 125 174 | 39223 | -0.012558 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024586 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.020579 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.044399 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.021398 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.036345 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.026628 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.020480 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.025221 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016247 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.024198 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.030196 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.012863 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.018219 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.018206 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.024611 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.016855 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.017095 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.052723 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.036243 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029501 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.021780 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.015889 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.014968 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034149 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.026292 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.019036 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.015106 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.032237 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.026550 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016180 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.013147 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012990 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.018206 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.024611 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.016855 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.017095 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.052723 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.036243 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.029501 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.021780 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.015889 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014968 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.038138 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.015569 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.014138 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.022968 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013147 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.012990 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.016247 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.024198 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.057552 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038697 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.034717 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.028192 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018824 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.032237 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026550 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016180 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.057552 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038697 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034717 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.028192 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.018824 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.038138 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.015569 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.014138 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.022968 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.030196 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012863 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.018219 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.034149 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026292 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019036 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191234 Printed all double excitations greater than 0.011712 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= 0.501637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413461 11.250851 2 0.501643 13.650396 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.100111983890585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7935 % Double Excitation Contribution : 75.2065 % ||T1||/||T2|| : 0.5742 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 | 112 | | -0.127585 | | 3 2 | 1 1 | 81 | | -0.127585 | | 4 1 | 1 5 | 65 | | 0.435455 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.583741 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.400413 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.400413 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.225212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.099586 Printed all double excitations greater than 0.173443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0908 % Double Excitation Contribution : 8.9092 % ||T1||/||T2|| : 3.1976 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 | 112 | | 0.572038 | | 2 3 | 2 1 | 113 | | 0.334482 | | 3 2 | 1 1 | 81 | | -0.572038 | | 3 2 | 2 1 | 82 | | -0.334482 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.026776 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.026776 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.030628 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014144 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.023744 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | -0.013363 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.030628 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014144 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.023744 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013363 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.030628 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.023744 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014144 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013363 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.030628 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.023744 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014144 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | -0.013363 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021411 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016142 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012432 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017488 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.026290 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.012438 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.035726 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.014820 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.023302 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021411 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.028255 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.018757 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.019918 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.055649 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037813 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.031470 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023912 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.017123 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016576 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.033087 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.026907 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019963 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.016389 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012430 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.033589 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.026907 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.017288 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.012503 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.013981 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.013957 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021411 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.028255 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.018757 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.019918 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.055649 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037813 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.031470 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023912 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.017123 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016576 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.042848 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.019225 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016142 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025855 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013185 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013981 | | 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | -0.012853 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.013957 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012432 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017488 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.026290 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.012438 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.055649 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038316 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.036018 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029889 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.019648 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.033589 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026907 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.017288 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.012503 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021411 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016142 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.055649 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038316 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.036018 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029889 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.019648 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.042848 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.019225 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016142 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025855 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013185 | | 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | 0.012853 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.035726 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.014820 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.023302 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.033087 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026907 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019963 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.016389 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.190883 Printed all double excitations greater than 0.011939 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414280 11.273120 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414272 11.272922 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.187482541382664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.0865 % Double Excitation Contribution : 74.9135 % ||T1||/||T2|| : 0.5787 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 | 112 | | -0.128089 | | 3 2 | 1 1 | 81 | | -0.128089 | | 4 1 | 1 5 | 65 | | 0.438323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.582229 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.399809 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.399809 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.225130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.100173 Printed all double excitations greater than 0.173105 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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= 0.503649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4128044977 11.2329817909 2 0.4807472644 13.0817985203 3 0.5003255976 13.6145520661 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.188950334332944 @@ 4 2 -124.121007567619102 @@ 4 3 -124.101429234457171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9804 % Double Excitation Contribution (+/-): 1.0756 % / 78.9440 % ||T1||/||T2|| : 0.4997 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 | 112 | | 0.267932 | | 2 3 | 2 1 | 113 | | 0.158980 | | 3 2 | 1 1 | 81 | | -0.267932 | | 3 2 | 2 1 | 82 | | -0.158980 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.582941 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.412659 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.412659 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.247820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.089399 Printed all double excitations greater than 0.178907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9440 % Double Excitation Contribution (+/-): 0.4596 % / 1.5965 % ||T1||/||T2|| : 6.9020 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 | 112 | | 0.450766 | | 2 3 | 2 1 | 113 | | 0.269267 | | 3 2 | 1 1 | 81 | | 0.450766 | | 3 2 | 2 1 | 82 | | 0.269267 | | 4 1 | 1 5 | 65 | | 0.629091 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010308 | | 3 2 1 1 | 7 1 5 5 | 131 125 | (-) 28155 | 0.006147 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010308 | | 3 2 1 1 | 7 2 5 5 | 131 126 | (-) 28381 | 0.005923 | | 3 2 1 1 | 1 7 5 5 | 125 131 | (-) 29505 | -0.006147 | | 3 2 1 1 | 2 7 5 5 | 126 131 | (-) 29506 | -0.005923 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.012924 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006437 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.009150 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (+) 28235 | -0.006867 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.009106 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (+) 35155 | -0.006867 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.009106 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.012924 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.009150 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006437 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027868 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.016978 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.020079 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.017751 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.008299 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013060 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.017365 | | 4 1 1 1 | 12 44 5 3 | 76 154 | (-) 72878 | 0.006594 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.009260 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.013886 | | 4 1 1 1 | 10 45 1 3 | 10 155 | (-) 72954 | -0.007649 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006883 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008558 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010456 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.013720 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.014805 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009383 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.013603 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009833 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007610 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.011308 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.011307 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.010007 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006858 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.009934 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007850 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017514 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.012418 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008532 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011462 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.006602 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.008957 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005785 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006379 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006767 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012564 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009699 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007923 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006493 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010767 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009545 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006405 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007610 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.011308 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.011307 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010007 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006858 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.009934 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007850 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017514 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.012418 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011462 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.008957 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006379 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006767 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.012939 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.017292 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009615 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008498 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.006002 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.008578 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010393 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007263 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008532 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006883 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008558 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.010456 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.021166 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014213 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014137 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.011859 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007878 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010767 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009545 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006405 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.009260 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.013886 | | 2 1 3 1 | 10 44 1 3 | 121 154 | (-) 72923 | -0.007649 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.021166 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014213 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014137 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.011859 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007878 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.012939 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.017292 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009615 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.008498 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.006002 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.008578 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010393 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007263 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.013720 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.014805 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009383 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.013603 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009833 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012564 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009699 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007923 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006493 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.006602 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.005736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7272 % Double Excitation Contribution (+/-): 0.2818 % / 1.9910 % ||T1||/||T2|| : 6.5573 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 | 112 | | -0.369125 | | 2 3 | 2 1 | 113 | | -0.216620 | | 3 2 | 1 1 | 81 | | -0.369125 | | 3 2 | 2 1 | 82 | | -0.216620 | | 4 1 | 1 5 | 65 | | 0.767078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.038005 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.038005 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.038046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030152 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= 0.500326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412845 11.234078 2 0.480742 13.081667 3 0.500323 13.614469 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.101432288817989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9839 % Double Excitation Contribution (+/-): 1.0752 % / 78.9409 % ||T1||/||T2|| : 0.4997 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 | 112 | | 0.267951 | | 2 3 | 2 1 | 113 | | 0.159001 | | 3 2 | 1 1 | 81 | | -0.267951 | | 3 2 | 2 1 | 82 | | -0.159001 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.582926 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.412654 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.412654 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.247823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.089407 Printed all double excitations greater than 0.178903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9434 % Double Excitation Contribution (+/-): 0.4598 % / 1.5968 % ||T1||/||T2|| : 6.9010 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 | 112 | | 0.450936 | | 2 3 | 2 1 | 113 | | 0.269367 | | 3 2 | 1 1 | 81 | | 0.450936 | | 3 2 | 2 1 | 82 | | 0.269367 | | 4 1 | 1 5 | 65 | | 0.628745 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010291 | | 3 2 1 1 | 7 1 5 5 | 131 125 | (-) 28155 | 0.006144 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010291 | | 3 2 1 1 | 7 2 5 5 | 131 126 | (-) 28381 | 0.005921 | | 3 2 1 1 | 1 7 5 5 | 125 131 | (-) 29505 | -0.006144 | | 3 2 1 1 | 2 7 5 5 | 126 131 | (-) 29506 | -0.005921 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.012926 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006437 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.009153 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (+) 28235 | -0.006867 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.009103 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (+) 35155 | -0.006867 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.009103 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.012926 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.009153 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006437 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027851 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.016968 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.020067 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.017740 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.008294 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013052 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.017355 | | 4 1 1 1 | 12 44 5 3 | 76 154 | (-) 72878 | 0.006590 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.009258 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.013882 | | 4 1 1 1 | 10 45 1 3 | 10 155 | (-) 72954 | -0.007645 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006886 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008561 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010460 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.013723 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.014810 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009384 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.013607 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009836 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007613 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.011310 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.011311 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.010010 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006861 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.009938 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007853 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017521 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.012423 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008535 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011467 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.006604 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.008960 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005787 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006382 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006769 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012569 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009702 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007926 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006495 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010771 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009548 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006407 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007613 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.011310 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.011311 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010010 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006861 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.009938 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007853 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017521 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.012423 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011467 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.008960 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006382 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006769 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.012944 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.017298 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009619 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008500 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.006004 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.008580 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010397 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007265 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005737 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008535 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006886 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008561 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.010460 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.021174 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014218 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014143 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.011864 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007881 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010771 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009548 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006407 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.009258 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.013882 | | 2 1 3 1 | 10 44 1 3 | 121 154 | (-) 72923 | -0.007645 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.021174 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014218 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014143 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.011864 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007881 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.012944 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.017298 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009619 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.008500 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.006004 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.008580 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010397 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007265 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005737 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.013723 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.014810 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009384 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.013607 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009836 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012569 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009702 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007926 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006495 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.006604 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.005736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7277 % Double Excitation Contribution (+/-): 0.2816 % / 1.9907 % ||T1||/||T2|| : 6.5580 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 | 112 | | -0.368954 | | 2 3 | 2 1 | 113 | | -0.216518 | | 3 2 | 1 1 | 81 | | -0.368954 | | 3 2 | 2 1 | 82 | | -0.216518 | | 4 1 | 1 5 | 65 | | 0.767311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.038009 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.038009 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.038057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030148 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= 0.480742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413081 11.240494 2 0.480790 13.082949 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.120965288931288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0525 % Double Excitation Contribution (+/-): 1.0707 % / 78.8768 % ||T1||/||T2|| : 0.5008 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 | 112 | | 0.268401 | | 2 3 | 2 1 | 113 | | 0.159294 | | 3 2 | 1 1 | 81 | | -0.268401 | | 3 2 | 2 1 | 82 | | -0.159294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.582623 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.412539 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.412539 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.247797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.089560 Printed all double excitations greater than 0.178827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9494 % Double Excitation Contribution (+/-): 0.4585 % / 1.5922 % ||T1||/||T2|| : 6.9112 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 | 112 | | 0.450999 | | 2 3 | 2 1 | 113 | | 0.269409 | | 3 2 | 1 1 | 81 | | 0.450999 | | 3 2 | 2 1 | 82 | | 0.269409 | | 4 1 | 1 5 | 65 | | 0.628664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010283 | | 3 2 1 1 | 7 1 5 5 | 131 125 | (-) 28155 | 0.006142 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010283 | | 3 2 1 1 | 7 2 5 5 | 131 126 | (-) 28381 | 0.005920 | | 3 2 1 1 | 1 7 5 5 | 125 131 | (-) 29505 | -0.006142 | | 3 2 1 1 | 2 7 5 5 | 126 131 | (-) 29506 | -0.005920 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.012911 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006432 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.009145 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (+) 28235 | -0.006856 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.009089 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (+) 35155 | -0.006856 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.009089 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.012911 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.009145 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006432 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027827 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.016960 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.020057 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.017730 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.008293 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013047 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.017351 | | 4 1 1 1 | 12 44 5 3 | 76 154 | (-) 72878 | 0.006589 | | 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.009242 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.013858 | | 4 1 1 1 | 10 45 1 3 | 10 155 | (-) 72954 | -0.007635 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006871 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008552 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010451 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.013686 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.014775 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009362 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.013584 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009814 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007599 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.011295 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.011297 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009997 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006849 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.009929 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007844 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017456 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.012381 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008515 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011448 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.006596 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.008950 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005782 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006379 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006764 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012529 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009675 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007914 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006489 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010734 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009521 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006398 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007599 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.011295 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.011297 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.009997 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006849 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.009929 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007844 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017456 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.012381 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011448 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.008950 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006379 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006764 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.012913 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.017261 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009606 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008484 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005995 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.008569 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010385 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007258 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005730 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008515 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006871 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008552 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.010451 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.021106 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014175 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014121 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.011852 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007877 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010734 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009521 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006398 | | 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.009242 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.013858 | | 2 1 3 1 | 10 44 1 3 | 121 154 | (-) 72923 | -0.007635 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.021106 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014175 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014121 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.011852 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007877 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.012913 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.017261 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009606 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.008484 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005995 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.008569 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010385 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007258 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005730 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.013686 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.014775 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009362 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.013584 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009814 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012529 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009675 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007914 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006489 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.006596 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.005728 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413884 11.262359 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413877 11.262164 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.187877908126850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3202 % Double Excitation Contribution (+/-): 1.0593 % / 78.6205 % ||T1||/||T2|| : 0.5050 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 | 112 | | 0.270165 | | 2 3 | 2 1 | 113 | | 0.160393 | | 3 2 | 1 1 | 81 | | -0.270165 | | 3 2 | 2 1 | 82 | | -0.160393 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.581487 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.412015 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.412015 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.247537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.090156 Printed all double excitations greater than 0.178527 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1581438539 Total MP2 energy: -124.5768352786 Total CC2 energy: -124.5813231878 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3203902 | 8.71826 | 70317.527 | 97.22 | | ^1A1 | 2 | 0.3574813 | 9.72756 | 78458.068 | 97.39 | | ^1A1 | 3 | 0.5179762 | 14.09485 | 113682.628 | 96.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2875630 | 7.82499 | 63112.784 | 99.44 | | ^3A1 | 2 | 0.3260378 | 8.87194 | 71557.019 | 99.54 | | ^3A1 | 3 | 0.4699427 | 12.78779 | 103140.501 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2467758 | 6.71511 | 54161.032 | 97.07 | | ^1B1 | 2 | 0.3831114 | 10.42499 | 84083.222 | 96.91 | | ^1B1 | 3 | 0.5781314 | 15.73176 | 126885.175 | 96.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1405241 | 3.82385 | 30841.468 | 99.69 | | ^3B1 | 2 | 0.3671883 | 9.99170 | 80588.506 | 99.36 | | ^3B1 | 3 | 0.5665130 | 15.41560 | 124335.238 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2467758 | 6.71511 | 54161.032 | 97.07 | | ^1B2 | 2 | 0.3831114 | 10.42499 | 84083.222 | 96.91 | | ^1B2 | 3 | 0.5781314 | 15.73176 | 126885.175 | 96.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1405241 | 3.82385 | 30841.468 | 99.69 | | ^3B2 | 2 | 0.3671883 | 9.99170 | 80588.506 | 99.36 | | ^3B2 | 3 | 0.5665130 | 15.41560 | 124335.238 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5013132 | 13.64143 | 110025.533 | 94.52 | | ^1A2 | 2 | 0.5014338 | 13.64471 | 110051.999 | 93.87 | | ^1A2 | 3 | 0.5054482 | 13.75394 | 110933.050 | 95.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4809244 | 13.08662 | 105550.708 | 98.70 | | ^3A2 | 2 | 0.5006185 | 13.62252 | 109873.050 | 98.04 | | ^3A2 | 3 | 0.5030485 | 13.68865 | 110406.391 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2609329571 2 ^1A1 -124.2238419249 3 ^1A1 -124.0633470160 1 ^3A1 -124.2937601844 2 ^3A1 -124.2552854172 3 ^3A1 -124.1113804809 1 ^1B1 -124.3345473680 2 ^1B1 -124.1982118336 3 ^1B1 -124.0031917872 1 ^3B1 -124.4407991182 2 ^3B1 -124.2141349318 3 ^3B1 -124.0148101530 1 ^1B2 -124.3345473680 2 ^1B2 -124.1982118336 3 ^1B2 -124.0031917872 1 ^3B2 -124.4407991182 2 ^3B2 -124.2141349318 3 ^3B2 -124.0148101530 1 ^1A2 -124.0800099682 2 ^1A2 -124.0798893797 3 ^1A2 -124.0758750177 1 ^3A2 -124.1003987715 2 ^3A2 -124.0807047319 3 ^3A2 -124.0782746499 Total SCF energy: -124.1581438539 Total RSTAR energy: -124.5813231878 Total CCSD energy: -124.5883015966 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3222613 | 8.76918 | 70728.189 | 95.42 | | ^1A1 | 2 | 0.3565649 | 9.70262 | 78256.944 | 94.49 | | ^1A1 | 3 | 0.5076510 | 13.81389 | 111416.517 | 56.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2917238 | 7.93821 | 64025.966 | 99.08 | | ^3A1 | 2 | 0.3301073 | 8.98268 | 72450.185 | 99.17 | | ^3A1 | 3 | 0.4724902 | 12.85711 | 103699.622 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2467808 | 6.71525 | 54162.133 | 94.94 | | ^1B1 | 2 | 0.3835553 | 10.43707 | 84180.665 | 93.90 | | ^1B1 | 3 | 0.5665978 | 15.41791 | 124353.835 | 77.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1448725 | 3.94218 | 31795.832 | 99.49 | | ^3B1 | 2 | 0.3693464 | 10.05043 | 81062.161 | 98.87 | | ^3B1 | 3 | 0.5676118 | 15.44550 | 124576.387 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2467808 | 6.71525 | 54162.133 | 94.94 | | ^1B2 | 2 | 0.3835553 | 10.43707 | 84180.665 | 93.90 | | ^1B2 | 3 | 0.5665978 | 15.41791 | 124353.835 | 77.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1448725 | 3.94218 | 31795.832 | 99.49 | | ^3B2 | 2 | 0.3693464 | 10.05043 | 81062.161 | 98.87 | | ^3B2 | 3 | 0.5676118 | 15.44550 | 124576.387 | 98.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4416756 | 12.01860 | 96936.586 | 39.23 | | ^1A2 | 2 | 0.5071715 | 13.80084 | 111311.266 | 94.04 | | ^1A2 | 3 | 0.5092848 | 13.85834 | 111775.097 | 94.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4516420 | 12.28981 | 99123.970 | 43.10 | | ^3A2 | 2 | 0.4844718 | 13.18315 | 106329.259 | 98.56 | | ^3A2 | 3 | 0.5036489 | 13.70498 | 110538.162 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2660402527 2 ^1A1 -124.2317367215 3 ^1A1 -124.0806505869 1 ^3A1 -124.2965778282 2 ^3A1 -124.2581942624 3 ^3A1 -124.1158113473 1 ^1B1 -124.3415207601 2 ^1B1 -124.2047462625 3 ^1B1 -124.0217038304 1 ^3B1 -124.4434291258 2 ^3B1 -124.2189552100 3 ^3B1 -124.0206898095 1 ^1B2 -124.3415207601 2 ^1B2 -124.2047462625 3 ^1B2 -124.0217038304 1 ^3B2 -124.4434291258 2 ^3B2 -124.2189552100 3 ^3B2 -124.0206898095 1 ^1A2 -124.1466260104 2 ^1A2 -124.0811301462 3 ^1A2 -124.0790167791 1 ^3A2 -124.1366595541 2 ^3A2 -124.1038298424 3 ^3A2 -124.0846526676 Total SCF energy: -124.1581438539 Total RSTAR energy: -124.5883015966 Total CC3 energy: -124.6017548320 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3163915 | 8.60945 | 69439.913 | 94.46 | | ^1A1 | 2 | 0.3532651 | 9.61283 | 77532.722 | 93.41 | | ^1A1 | 3 | 0.4777577 | 13.00045 | 104855.688 | 20.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2869943 | 7.80951 | 62987.966 | 98.85 | | ^3A1 | 2 | 0.3279170 | 8.92307 | 71969.455 | 99.03 | | ^3A1 | 3 | 0.4698316 | 12.78477 | 103116.126 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2446242 | 6.65656 | 53688.800 | 94.22 | | ^1B1 | 2 | 0.3800802 | 10.34251 | 83417.952 | 92.75 | | ^1B1 | 3 | 0.5504657 | 14.97893 | 120813.250 | 50.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1453432 | 3.95499 | 31899.138 | 99.40 | | ^3B1 | 2 | 0.3658416 | 9.95506 | 80292.948 | 98.64 | | ^3B1 | 3 | 0.5575186 | 15.17085 | 122361.186 | 63.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2446242 | 6.65656 | 53688.800 | 94.22 | | ^1B2 | 2 | 0.3800802 | 10.34251 | 83417.952 | 92.75 | | ^1B2 | 3 | 0.5504657 | 14.97893 | 120813.250 | 50.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1453432 | 3.95499 | 31899.138 | 99.40 | | ^3B2 | 2 | 0.3658416 | 9.95506 | 80292.948 | 98.64 | | ^3B2 | 3 | 0.5575186 | 15.17085 | 122361.186 | 63.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4142723 | 11.27292 | 90922.257 | 25.09 | | ^1A2 | 2 | 0.5016428 | 13.65040 | 110097.878 | 91.09 | | ^1A2 | 3 | 0.5045425 | 13.72930 | 110734.283 | 91.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4138769 | 11.26216 | 90835.484 | 20.32 | | ^3A2 | 2 | 0.4807895 | 13.08295 | 105521.107 | 97.95 | | ^3A2 | 3 | 0.5003225 | 13.61447 | 109808.105 | 97.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2853633050 2 ^1A1 -124.2484897532 3 ^1A1 -124.1239971601 1 ^3A1 -124.3147605391 2 ^3A1 -124.2738378641 3 ^3A1 -124.1319231881 1 ^1B1 -124.3571306570 2 ^1B1 -124.2216746723 3 ^1B1 -124.0512891553 1 ^3B1 -124.4564116640 2 ^3B1 -124.2359132393 3 ^3B1 -124.0442362398 1 ^1B2 -124.3571306570 2 ^1B2 -124.2216746723 3 ^1B2 -124.0512891553 1 ^3B2 -124.4564116640 2 ^3B2 -124.2359132393 3 ^3B2 -124.0442362398 1 ^1A2 -124.1874825414 2 ^1A2 -124.1001119839 3 ^1A2 -124.0972123090 1 ^3A2 -124.1878779081 2 ^3A2 -124.1209652889 3 ^3A2 -124.1014322888 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 114312.169 28958.278 Date and time (Linux) : Wed Jan 22 17:45:07 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 hours 45 minutes 18 seconds Total wall time used in DALTON: 8 hours 2 minutes 41 seconds Date and time (Linux) : Wed Jan 22 17:45:07 2020 Host name : nazare014.cluster