************************************************************************ *************** 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 09:41:26 2020 Host name : nazare013.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 1.800 ******************************************************************* *********** 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 0.66038862 Isotope 1 5 : 0.00000000 0.00000000 -1.13961138 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 -1.1396113759 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.323994 0.000000 1.000000 0.000000 IC 6.323994 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79914.53 MHz ( 2.665662 cm-1) @ Nuclear repulsion energy : 25.000000000000 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 0.24544074 0.62384809 2.08093324 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.30 seconds Total CPU time used in HERMIT: 4.62 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.387605 -7.741042 -1.790676 -0.779286 -0.359801 -0.126690 Huckel EWMO eigenvalues for symmetry : 2 -0.804821 -0.235079 Huckel EWMO eigenvalues for symmetry : 3 -0.804821 -0.235079 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:41:27 2020 Host name : nazare013.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 1.15 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -123.587019846 3.19D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.993309 @ MULPOP B -0.09; F 0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.948907088 8.24D-01 -3.62D-01 5 1 1 0 Virial theorem: -V/T = 1.977955 @ MULPOP B -0.22; F 0.22; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.972629972 2.23D-01 -2.37D-02 5 1 1 0 Virial theorem: -V/T = 1.988146 @ MULPOP B -0.28; F 0.28; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.975695329 7.71D-02 -3.07D-03 5 1 1 0 Virial theorem: -V/T = 1.985473 @ MULPOP B -0.23; F 0.23; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.976123997 1.49D-02 -4.29D-04 5 1 1 0 Virial theorem: -V/T = 1.986228 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 6 -123.976161210 2.53D-03 -3.72D-05 5 1 1 0 Virial theorem: -V/T = 1.986161 @ MULPOP B -0.22; F 0.22; ----------------------------------------------------------------------------- @ 7 -123.976162497 3.87D-04 -1.29D-06 5 1 1 0 Virial theorem: -V/T = 1.986175 @ MULPOP B -0.22; F 0.22; ----------------------------------------------------------------------------- @ 8 -123.976162519 6.03D-05 -2.20D-08 5 1 1 0 Virial theorem: -V/T = 1.986173 @ MULPOP B -0.22; F 0.22; ----------------------------------------------------------------------------- @ 9 -123.976162519 8.78D-06 -4.73D-10 5 1 1 0 Virial theorem: -V/T = 1.986173 @ MULPOP B -0.22; F 0.22; ----------------------------------------------------------------------------- @ 10 -123.976162519 9.74D-07 -5.00D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.976162519360 9.74D-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 -26.43928757 -7.63810749 -1.88226761 -0.97551430 -0.36918476 0.10814114 0.16483974 0.35170965 0.37606080 0.46716101 0.56474522 0.63522157 0.94312907 1.05186907 1.20150205 1.21246346 1.28251896 1.41900678 1.49740255 2.03173017 2.05535325 2.32981068 2.41719752 2.50517254 2.80165698 2 B1 -0.89114320 0.10591758 0.27398322 0.44738275 0.63910585 0.77851041 1.22536779 1.23835101 1.49420117 1.53328217 2.08689670 2.55572901 3.03861826 3.34362577 3.82325534 3.94958454 4.08753439 4.69552615 4.95875320 5.07876017 5.52009826 3 B2 -0.89114320 0.10591758 0.27398322 0.44738275 0.63910585 0.77851041 1.22536779 1.23835101 1.49420117 1.53328217 2.08689670 2.55572901 3.03861826 3.34362577 3.82325534 3.94958454 4.08753439 4.69552615 4.95875320 5.07876017 5.52009826 4 A2 0.37606080 1.05186907 1.20150205 2.03173017 2.41719752 3.41249742 3.78242078 3.87857207 5.06751461 5.54244781 6.30330859 11.80268414 12.41198002 14.93699455 15.95428858 31.48772786 E(LUMO) : 0.10591758 au (symmetry 2) - E(HOMO) : -0.36918476 au (symmetry 1) ------------------------------------------ gap : 0.47510234 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.366 0.871 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.976162519360 @ Nuclear repulsion: 25.000000000000 @ Electronic energy: -148.976162519360 @ Final gradient norm: 0.000000973555 Date and time (Linux) : Wed Jan 22 09:41:28 2020 Host name : nazare013.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 1.0011 -0.0327 0.0123 -0.0048 -0.1021 -0.1167 2 B :s 0.0002 0.0227 0.4414 -0.4963 0.6718 -0.6038 -0.7842 3 B :s -0.0024 -0.0132 0.0081 -0.1069 -0.1448 -3.5489 -3.8337 4 B :s 0.0007 -0.0039 -0.2602 0.3193 0.1499 2.7846 5.6179 5 B :s -0.0001 -0.0070 -0.1245 0.1670 0.3415 6.3782 5.8407 6 B :pz 0.0005 0.0479 0.4995 -0.5770 -0.6353 0.2374 0.1272 7 B :pz -0.0020 -0.0341 -0.0737 -0.0078 0.0023 0.0956 -0.4985 8 B :pz 0.0002 -0.0208 -0.2352 0.2866 0.0953 -2.1961 3.1624 9 B :pz -0.0001 -0.0123 -0.1261 0.1524 0.0969 1.0161 -1.5197 10 B :dxx 0.0000 -0.0016 -0.0105 0.0122 0.0100 0.1409 0.1624 11 B :dyy 0.0000 -0.0016 -0.0105 0.0122 0.0100 0.1409 0.1624 12 B :dzz -0.0000 0.0013 0.0227 -0.0266 -0.0074 0.1218 0.1795 13 B :dxx -0.0001 -0.0020 0.0033 -0.0133 -0.0256 -1.1007 -1.3664 14 B :dyy -0.0001 -0.0020 0.0033 -0.0133 -0.0256 -1.1007 -1.3664 15 B :dzz -0.0000 -0.0088 0.0010 -0.0257 -0.0417 -1.2184 -1.3294 16 B :dxx -0.0000 -0.0003 -0.0007 -0.0046 -0.0217 -1.1871 -1.2493 17 B :dyy -0.0000 -0.0003 -0.0007 -0.0046 -0.0217 -1.1871 -1.2493 18 B :dzz 0.0001 -0.0002 0.0033 -0.0077 -0.0446 -1.2798 -1.2483 19 B :fxxz 0.0000 0.0004 -0.0019 0.0051 0.0022 0.0178 -0.0248 20 B :fyyz 0.0000 0.0004 -0.0019 0.0051 0.0022 0.0178 -0.0248 21 B :fzzz 0.0001 0.0015 0.0089 -0.0081 -0.0025 0.0067 -0.0217 22 B :fxxz -0.0000 -0.0004 -0.0011 -0.0034 0.0015 0.1632 -0.2890 23 B :fyyz -0.0000 -0.0004 -0.0011 -0.0034 0.0015 0.1632 -0.2890 24 B :fzzz 0.0000 -0.0010 0.0030 -0.0079 -0.0015 0.1535 -0.3049 25 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0450 0.0564 26 B :g500 0.0000 -0.0001 -0.0017 0.0023 0.0034 0.0900 0.1128 27 B :g500 -0.0000 0.0001 -0.0002 0.0009 0.0026 0.0937 0.1118 28 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0450 0.0564 29 B :g500 -0.0000 0.0001 -0.0002 0.0009 0.0026 0.0937 0.1118 30 B :g500 -0.0000 0.0004 0.0029 -0.0028 -0.0001 0.0475 0.0536 31 F :s 1.0019 -0.0013 -0.0107 -0.0002 -0.0001 0.0053 -0.0004 32 F :s 0.0088 0.0119 0.9105 0.2541 -0.1283 -0.0945 0.0854 33 F :s 0.0004 0.0034 0.0134 -0.0072 -0.0142 -0.1237 0.0516 34 F :s -0.0016 -0.0020 -0.0996 0.1596 0.0360 0.0171 0.1244 35 F :s -0.0046 -0.0010 -0.0783 0.1307 0.0509 1.5331 -0.8022 36 F :pz -0.0053 -0.0116 -0.2100 0.9516 0.1033 -0.1035 -0.0005 37 F :pz 0.0032 0.0064 0.0069 0.0056 0.0037 0.0021 0.0333 38 F :pz -0.0012 -0.0259 0.0344 -0.1544 -0.0390 -0.1077 -0.1563 39 F :pz 0.0013 0.0013 0.0332 -0.0866 -0.0275 -0.4472 0.3620 45 F :dzz 0.0005 0.0009 0.0017 -0.0064 -0.0025 -0.0158 0.0076 46 F :dxx 0.0003 0.0026 0.0045 0.0077 -0.0037 -0.1039 0.0682 47 F :dyy 0.0003 0.0026 0.0045 0.0077 -0.0037 -0.1039 0.0682 48 F :dzz 0.0009 0.0054 0.0120 0.0115 -0.0025 -0.0443 0.0129 52 F :fxxz 0.0003 0.0030 0.0027 0.0047 -0.0004 0.0004 0.0224 53 F :fyyz 0.0003 0.0030 0.0027 0.0047 -0.0004 0.0004 0.0224 54 F :fzzz 0.0002 0.0023 -0.0006 0.0069 0.0012 -0.0070 0.0282 Orbital 8 9 10 11 12 13 14 1 B :s -0.1428 0.0000 0.1401 -0.2799 0.0614 -0.3144 0.0000 2 B :s -0.4488 0.0000 0.4183 -0.7752 0.3044 -1.6873 0.0000 3 B :s -3.7858 -0.0000 5.8297 -9.9016 2.5249 -10.4699 0.0000 4 B :s 15.2445 0.0000 1.2650 21.7410 6.2942 26.9564 -0.0000 5 B :s 3.2119 0.0000 -7.0057 7.3837 -1.2645 4.8160 -0.0000 6 B :pz -0.0554 0.0000 0.0557 -0.5611 0.2272 0.5952 -0.0000 7 B :pz 2.7418 -0.0000 0.5464 -0.5729 4.6325 3.3151 0.0000 8 B :pz -1.3381 0.0000 8.5954 8.0674 -7.1900 -6.3200 -0.0000 9 B :pz 0.3923 -0.0000 -1.1303 -1.1570 -0.3516 0.6488 0.0000 10 B :dxx 0.1995 0.1326 -0.1969 0.4424 0.0156 0.4672 -0.3180 11 B :dyy 0.1995 -0.1326 -0.1969 0.4424 0.0156 0.4672 0.3180 12 B :dzz 0.1705 -0.0000 -0.1755 0.3839 -0.2753 0.2166 0.0000 13 B :dxx -1.7544 -0.7582 1.4853 -3.5904 -0.2426 -3.6062 2.2080 14 B :dyy -1.7544 0.7582 1.4853 -3.5904 -0.2426 -3.6062 -2.2080 15 B :dzz -0.3415 0.0000 2.4590 -2.9832 2.7953 -2.1179 -0.0000 16 B :dxx -1.5231 0.6622 1.4322 -2.5014 0.3286 -2.1076 -0.5385 17 B :dyy -1.5231 -0.6622 1.4322 -2.5014 0.3286 -2.1076 0.5385 18 B :dzz -0.1205 0.0000 2.8569 -2.2968 -1.1594 -1.0561 -0.0000 19 B :fxxz -0.0025 -0.0005 -0.0521 -0.0510 -0.0092 0.0780 -0.0166 20 B :fyyz -0.0025 0.0005 -0.0521 -0.0510 -0.0092 0.0780 0.0166 21 B :fzzz 0.0457 -0.0000 -0.0006 -0.0451 0.0282 0.0813 0.0000 22 B :fxxz 0.6023 0.0200 -0.3526 -0.5298 1.2232 1.3438 0.2016 23 B :fyyz 0.6023 -0.0200 -0.3526 -0.5298 1.2232 1.3438 -0.2016 24 B :fzzz 0.8450 0.0000 -0.1859 -0.5332 1.2613 1.6205 -0.0000 25 B :g500 0.0733 0.0633 -0.0588 0.1511 0.0271 0.1521 -0.1689 26 B :g500 0.1466 0.0000 -0.1177 0.3023 0.0541 0.3042 -0.0000 27 B :g500 0.0732 0.0652 -0.1634 0.2605 -0.1429 0.1996 -0.1607 28 B :g500 0.0733 -0.0633 -0.0588 0.1511 0.0271 0.1521 0.1689 29 B :g500 0.0732 -0.0652 -0.1634 0.2605 -0.1429 0.1996 0.1607 30 B :g500 0.0203 -0.0000 -0.0873 0.1073 -0.1745 0.0704 0.0000 31 F :s -0.0277 -0.0000 -0.0483 -0.0152 0.0163 -0.0330 -0.0000 32 F :s -0.0807 0.0000 -0.4431 -0.2168 0.0030 -0.1934 -0.0000 33 F :s 0.4666 0.0000 0.7616 0.2790 -0.0217 0.3713 -0.0000 34 F :s -0.1678 0.0000 0.2144 0.5596 -0.7156 0.6303 -0.0000 35 F :s -11.7732 -0.0000 -14.3667 -6.9001 -6.5028 -13.0029 0.0000 36 F :pz -0.1759 -0.0000 -0.1196 0.0852 -0.0796 0.3316 -0.0000 37 F :pz -0.0749 0.0000 -0.0667 0.0677 0.0417 -0.1453 -0.0000 38 F :pz 0.9847 -0.0000 0.9326 -0.2075 0.2279 1.0232 0.0000 39 F :pz 2.8640 0.0000 2.5779 1.9817 5.7838 2.0610 -0.0000 40 F :dxx 0.0123 0.0011 0.0196 0.0058 -0.0031 0.0124 0.0056 41 F :dyy 0.0123 -0.0011 0.0196 0.0058 -0.0031 0.0124 -0.0056 42 F :dzz 0.0062 0.0000 0.0092 0.0024 -0.0114 0.0090 -0.0000 43 F :dxx 0.0277 0.0032 0.0494 0.0194 -0.0135 0.0289 0.0068 44 F :dyy 0.0277 -0.0032 0.0494 0.0194 -0.0135 0.0289 -0.0068 45 F :dzz 0.0514 0.0000 0.0822 0.0326 0.0294 0.0157 -0.0000 46 F :dxx 0.3952 0.0075 0.7143 0.3450 -0.0840 0.3817 0.0306 47 F :dyy 0.3952 -0.0075 0.7143 0.3450 -0.0840 0.3817 -0.0306 48 F :dzz 0.2404 0.0000 0.4807 0.1732 -0.4502 0.5134 -0.0000 52 F :fxxz -0.0533 0.0020 -0.0393 0.0367 0.0114 -0.1032 -0.0007 53 F :fyyz -0.0533 -0.0020 -0.0393 0.0367 0.0114 -0.1032 0.0007 54 F :fzzz -0.0257 0.0000 -0.0101 0.0616 0.0727 -0.1038 -0.0000 56 F :g500 0.0118 0.0000 0.0172 0.0044 0.0024 0.0100 -0.0000 57 F :g500 0.0054 0.0002 0.0108 0.0064 -0.0065 0.0056 0.0014 59 F :g500 0.0054 -0.0002 0.0108 0.0064 -0.0065 0.0056 -0.0014 Orbital 15 10 B :dxx -0.1584 11 B :dyy 0.1584 13 B :dxx 1.0699 14 B :dyy -1.0699 16 B :dxx -0.2283 17 B :dyy 0.2283 19 B :fxxz 0.0445 20 B :fyyz -0.0445 22 B :fxxz -0.4957 23 B :fyyz 0.4957 25 B :g500 -0.0801 27 B :g500 -0.1084 28 B :g500 0.0801 29 B :g500 0.1084 46 F :dxx 0.0412 47 F :dyy -0.0412 52 F :fxxz -0.0226 53 F :fyyz 0.0226 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.4272 -0.2920 0.6166 0.0140 -1.1063 -0.8688 0.0000 2 B :px 0.0077 -0.4869 -0.9332 0.7752 -2.0945 -1.2994 -0.0000 3 B :px 0.2018 2.1866 4.3729 -4.6124 6.8067 8.8799 -0.0000 4 B :px 0.0999 -1.3468 -1.4298 0.6626 -0.9998 -0.3263 -0.0000 5 B :dxz -0.0269 0.0057 -0.1069 -0.2866 -0.0673 -0.1455 -0.0000 6 B :dxz -0.0619 -0.0374 0.5087 1.5244 -0.4864 1.9572 -0.0000 7 B :dxz -0.0036 -0.0193 -0.3833 -1.8408 -1.1528 1.2583 -0.0000 8 B :fxxx 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 0.0264 9 B :fxyy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 -0.0792 10 B :fxzz -0.0117 -0.0170 -0.0320 0.0015 -0.1118 0.0507 0.0000 11 B :fxxx -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 -0.2178 12 B :fxyy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 0.6534 13 B :fxzz -0.0168 -0.2385 -0.4482 0.2857 -1.0914 -0.4110 0.0000 14 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 -0.0040 15 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 0.0121 16 B :g500 -0.0014 -0.0007 -0.0516 -0.1495 -0.0308 -0.0765 -0.0000 17 F :px -0.9132 0.2380 -0.2411 0.3175 0.0108 0.3284 -0.0000 18 F :px -0.0105 -0.0074 -0.0496 0.0766 0.1017 -0.4479 -0.0000 19 F :px 0.0665 0.0480 0.2442 -0.1812 -0.3238 1.8866 -0.0000 20 F :px 0.0560 0.1530 -0.2027 1.1532 2.4478 -4.1555 0.0000 22 F :dxz 0.0095 0.0027 -0.0054 0.0063 0.0316 -0.0158 -0.0000 23 F :dxz 0.0042 -0.0254 -0.0658 -0.1343 -0.3167 0.4527 -0.0000 24 F :fxxx -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 -0.0006 25 F :fxyy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 0.0018 27 F :fxxx -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 0.0012 28 F :fxyy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 -0.0035 29 F :fxzz -0.0070 0.0024 -0.0154 0.0472 0.1066 -0.2804 0.0000 Orbital 8 9 10 11 1 B :px 0.1569 0.6973 -0.6915 -0.5405 2 B :px -0.3461 -2.8474 0.6081 -0.4604 3 B :px -1.6624 7.0077 -7.1052 -3.4110 4 B :px -0.0926 -0.9905 0.7762 0.1479 5 B :dxz -0.7812 0.3349 0.2197 0.3709 6 B :dxz 3.9718 -4.1480 -2.8989 -3.5282 7 B :dxz -1.7763 -0.4875 -0.5143 -0.6032 8 B :fxxx 0.0061 -0.0546 0.0373 0.0389 9 B :fxyy 0.0061 -0.0546 0.0373 0.0389 10 B :fxzz -0.1052 -0.2018 -0.0081 -0.1907 11 B :fxxx 0.1469 -1.0175 1.0752 0.3600 12 B :fxyy 0.1469 -1.0175 1.0752 0.3600 13 B :fxzz -0.5366 -2.4601 -0.2552 -0.0894 14 B :g500 -0.3384 0.2396 0.1633 0.2875 15 B :g500 -0.3384 0.2396 0.1633 0.2875 16 B :g500 -0.4255 0.1029 0.0758 0.1790 17 F :px -0.3377 0.3804 0.2697 0.5459 18 F :px 0.0635 -1.2427 -1.0235 1.1900 19 F :px 0.0610 5.8790 4.7562 -4.5792 20 F :px 2.2795 1.7918 1.3995 3.1684 21 F :dxz -0.0099 -0.0078 0.0076 -0.0245 22 F :dxz 0.0094 0.0121 0.0320 -0.0356 23 F :dxz -0.6811 -0.9773 -0.4079 -1.5761 24 F :fxxx 0.0053 -0.0070 -0.0069 0.0272 25 F :fxyy 0.0053 -0.0070 -0.0069 0.0272 26 F :fxzz -0.0024 -0.0088 -0.0112 0.0201 27 F :fxxx 0.0431 -0.4710 -0.3947 0.5634 28 F :fxyy 0.0431 -0.4710 -0.3947 0.5634 29 F :fxzz 0.1060 -0.3718 -0.3494 0.6995 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.4272 -0.2920 0.6166 0.0140 -1.1063 -0.8688 0.0000 2 B :py 0.0077 -0.4869 -0.9332 0.7752 -2.0945 -1.2994 -0.0000 3 B :py 0.2018 2.1866 4.3729 -4.6124 6.8067 8.8799 0.0000 4 B :py 0.0999 -1.3468 -1.4298 0.6626 -0.9998 -0.3263 -0.0000 5 B :dyz -0.0269 0.0057 -0.1069 -0.2866 -0.0673 -0.1455 -0.0000 6 B :dyz -0.0619 -0.0374 0.5087 1.5244 -0.4864 1.9572 -0.0000 7 B :dyz -0.0036 -0.0193 -0.3833 -1.8408 -1.1528 1.2583 0.0000 8 B :fxxy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 -0.0792 9 B :fyyy 0.0013 -0.0128 -0.0197 0.0186 -0.0345 -0.0431 0.0264 10 B :fyzz -0.0117 -0.0170 -0.0320 0.0015 -0.1118 0.0507 0.0000 11 B :fxxy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 0.6534 12 B :fyyy -0.0053 -0.2270 -0.4096 0.4155 -0.8229 -0.7655 -0.2178 13 B :fyzz -0.0168 -0.2385 -0.4482 0.2857 -1.0914 -0.4110 -0.0000 14 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 0.0121 15 B :g500 0.0024 0.0022 -0.0457 -0.1321 0.0135 -0.1304 -0.0040 16 B :g500 -0.0014 -0.0007 -0.0516 -0.1495 -0.0308 -0.0765 -0.0000 17 F :py -0.9132 0.2380 -0.2411 0.3175 0.0108 0.3284 -0.0000 18 F :py -0.0105 -0.0074 -0.0496 0.0766 0.1017 -0.4479 0.0000 19 F :py 0.0665 0.0480 0.2442 -0.1812 -0.3238 1.8866 0.0000 20 F :py 0.0560 0.1530 -0.2027 1.1532 2.4478 -4.1555 0.0000 22 F :dyz 0.0095 0.0027 -0.0054 0.0063 0.0316 -0.0158 -0.0000 23 F :dyz 0.0042 -0.0254 -0.0658 -0.1343 -0.3167 0.4527 -0.0000 24 F :fxxy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 0.0018 25 F :fyyy -0.0002 0.0003 -0.0009 0.0016 0.0059 -0.0124 -0.0006 27 F :fxxy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 -0.0035 28 F :fyyy -0.0047 -0.0016 -0.0232 0.0314 0.0654 -0.2246 0.0012 29 F :fyzz -0.0070 0.0024 -0.0154 0.0472 0.1066 -0.2804 0.0000 Orbital 8 9 10 11 1 B :py 0.1569 0.6973 -0.6915 -0.5405 2 B :py -0.3461 -2.8474 0.6081 -0.4604 3 B :py -1.6624 7.0077 -7.1052 -3.4110 4 B :py -0.0926 -0.9905 0.7762 0.1479 5 B :dyz -0.7812 0.3349 0.2197 0.3709 6 B :dyz 3.9718 -4.1480 -2.8989 -3.5282 7 B :dyz -1.7763 -0.4875 -0.5143 -0.6032 8 B :fxxy 0.0061 -0.0546 0.0373 0.0389 9 B :fyyy 0.0061 -0.0546 0.0373 0.0389 10 B :fyzz -0.1052 -0.2018 -0.0081 -0.1907 11 B :fxxy 0.1469 -1.0175 1.0752 0.3600 12 B :fyyy 0.1469 -1.0175 1.0752 0.3600 13 B :fyzz -0.5366 -2.4601 -0.2552 -0.0894 14 B :g500 -0.3384 0.2396 0.1633 0.2875 15 B :g500 -0.3384 0.2396 0.1633 0.2875 16 B :g500 -0.4255 0.1029 0.0758 0.1790 17 F :py -0.3377 0.3804 0.2697 0.5459 18 F :py 0.0635 -1.2427 -1.0235 1.1900 19 F :py 0.0610 5.8790 4.7562 -4.5792 20 F :py 2.2795 1.7918 1.3995 3.1684 21 F :dyz -0.0099 -0.0078 0.0076 -0.0245 22 F :dyz 0.0094 0.0121 0.0320 -0.0356 23 F :dyz -0.6811 -0.9773 -0.4079 -1.5761 24 F :fxxy 0.0053 -0.0070 -0.0069 0.0272 25 F :fyyy 0.0053 -0.0070 -0.0069 0.0272 26 F :fyzz -0.0024 -0.0088 -0.0112 0.0201 27 F :fxxy 0.0431 -0.4710 -0.3947 0.5634 28 F :fyyy 0.0431 -0.4710 -0.3947 0.5634 29 F :fyzz 0.1060 -0.3718 -0.3494 0.6995 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2652 -0.6359 -0.3168 -0.3033 -1.5782 -0.0000 -0.0790 2 B :dxy -1.5164 4.4161 2.1397 2.1132 6.8303 0.0000 0.0022 3 B :dxy 1.3244 -1.0770 -0.4566 -0.1405 -0.8484 -0.0000 -0.0371 4 B :fxyz -0.0010 -0.0333 0.0889 0.0238 -0.0679 -0.0000 0.6066 5 B :fxyz 0.0400 0.4032 -0.9915 0.9452 -0.0653 0.0000 -0.7320 6 B :g500 0.1266 -0.3378 -0.1602 -0.1511 -0.7167 -0.2886 0.0634 7 B :g500 0.1266 -0.3378 -0.1602 -0.1511 -0.7167 0.2886 0.0634 8 B :g500 0.1305 -0.3215 -0.2168 -0.0535 -0.7432 -0.0000 -0.7165 9 F :dxy 0.0021 0.0112 -0.0090 0.0009 -0.0044 -0.0000 0.0127 10 F :dxy 0.0064 0.0135 0.0006 -0.1395 -0.0043 0.0000 0.0013 11 F :dxy 0.0149 0.0612 0.0823 -1.6542 0.2042 -0.0000 0.7742 12 F :fxyz -0.0011 -0.0025 0.0076 -0.0088 0.0064 0.0000 0.0272 13 F :fxyz 0.0040 -0.0014 -0.0453 0.0678 -0.0074 -0.0000 -0.3208 14 F :g500 0.0001 0.0017 -0.0019 0.0300 -0.0038 -0.0005 0.0102 15 F :g500 0.0001 0.0017 -0.0019 0.0300 -0.0038 0.0005 0.0102 16 F :g500 0.0005 0.0028 -0.0051 0.0223 -0.0043 -0.0000 0.0202 Orbital 8 9 10 1 B :dxy 0.1714 0.3221 -0.0070 2 B :dxy -1.2561 5.3539 -1.3332 3 B :dxy 0.0476 -0.5053 0.0519 4 B :fxyz -0.8234 -0.1253 0.0434 5 B :fxyz -0.1659 -0.0585 -0.4291 6 B :g500 0.1953 -0.6837 0.1181 7 B :g500 0.1953 -0.6837 0.1181 8 B :g500 -0.5559 -0.7433 0.0882 9 F :dxy -0.0298 -0.0180 -0.2384 10 F :dxy -0.0505 -0.0175 0.0317 11 F :dxy 1.1377 0.2473 1.2067 12 F :fxyz 0.0033 0.0083 0.0315 13 F :fxyz 0.0265 -0.1615 -0.4177 14 F :g500 -0.0229 -0.0124 -0.1503 15 F :g500 -0.0229 -0.0124 -0.1503 16 F :g500 0.0162 -0.0017 -0.1533 Total CPU time used in SIRIUS : 2.46 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 09:41:28 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -124.3892950534543473 Iter. 1: Coupled cluster CC2 energy : -124.3892154817195603 Iter. 2: Coupled cluster CC2 energy : -124.3917843281897291 Iter. 3: Coupled cluster CC2 energy : -124.3922167964574328 Iter. 4: Coupled cluster CC2 energy : -124.3921350750207750 Iter. 5: Coupled cluster CC2 energy : -124.3921305749726969 Iter. 6: Coupled cluster CC2 energy : -124.3921357110317700 Iter. 7: Coupled cluster CC2 energy : -124.3921357015371001 CC2 energy converged to within 0.10D-07 is -124.392135701537 Final 2-norm of the CC vector function: 2.07124330D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9761625194 Total MP2 energy: -124.3892950535 Total CC2 energy: -124.3921357015 +--------------------------------------------+ ! 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 0.2955007527 8.0409845170 2 0.3466040616 9.4315762897 3 0.4967378470 13.5169244065 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.096634948804009 @@ 1 2 -124.045531639909072 @@ 1 3 -123.895397854531339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2500 % Double Excitation Contribution : 2.7500 % ||T1||/||T2|| : 5.9467 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 | | 0.960782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.082806 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.042782 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.042067 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051278 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.035271 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.035271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5718 % Double Excitation Contribution : 2.4282 % ||T1||/||T2|| : 6.3390 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 | | 0.962213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.066837 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.078013 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.039085 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.039824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution : 2.8177 % ||T1||/||T2|| : 5.8729 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 | | 0.973583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048280 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.064222 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.040762 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.043445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033572 -------------------------- 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 0.2678482952 7.2885228706 2 0.3129874168 8.5168208511 3 0.4604836293 12.5303969585 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.124287406340287 @@ 1 2 -124.079148284749010 @@ 1 3 -123.931652072264612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4676 % Double Excitation Contribution (+/-): 0.1001 % / 0.4323 % ||T1||/||T2|| : 13.6687 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 | | 0.949120 | | 1 1 | 3 5 | 223 | | -0.209372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024751 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.021434 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019203 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017712 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.015649 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.015649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5605 % Double Excitation Contribution (+/-): 0.0559 % / 0.3836 % ||T1||/||T2|| : 15.0502 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 | | 0.965654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031830 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.016224 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015720 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.013260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3617 % Double Excitation Contribution (+/-): 0.1065 % / 0.5318 % ||T1||/||T2|| : 12.4762 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 | | 0.233085 | | 1 1 | 3 5 | 223 | | 0.942954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.016463 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.039304 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015979 ******************************************************************************* -------------------------- 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 0.2667899576 7.2597240391 2 0.3874522985 10.5431133566 3 0.5602414037 15.2449440866 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.125345743957666 @@ 2 2 -124.004683403071311 @@ 2 3 -123.831894297828612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8285 % Double Excitation Contribution : 3.1715 % ||T1||/||T2|| : 5.5254 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 | | 0.942345 | | 2 1 | 2 5 | 126 | | -0.266220 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.074730 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.056137 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.055016 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.035700 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.037182 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.035700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2857 % Double Excitation Contribution : 2.7143 % ||T1||/||T2|| : 5.9868 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 | | 0.265112 | | 2 1 | 2 5 | 126 | | 0.925155 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.070845 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.063369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3060 % Double Excitation Contribution : 3.6940 % ||T1||/||T2|| : 5.1060 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 | | 0.967381 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.063309 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.067206 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.059595 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.039570 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.049575 | | 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | 0.038743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038439 ******************************************************************************* -------------------------- 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 0.1768254333 4.8116648041 2 0.3525162831 9.5924560204 3 0.5552853112 15.1100819505 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.215310268219994 @@ 2 2 -124.039619418409899 @@ 2 3 -123.836850390289641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6828 % Double Excitation Contribution (+/-): 0.0592 % / 0.2580 % ||T1||/||T2|| : 17.7268 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 | | 0.784165 | | 2 1 | 2 5 | 126 | | -0.601144 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016642 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.014528 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.012321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3984 % Double Excitation Contribution (+/-): 0.0817 % / 0.5199 % ||T1||/||T2|| : 12.8535 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 | | 0.606552 | | 2 1 | 2 5 | 126 | | 0.763211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027262 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019846 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016640 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019408 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.019830 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4080 % Double Excitation Contribution (+/-): 0.0909 % / 0.5010 % ||T1||/||T2|| : 12.9588 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 | | 0.980123 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027489 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.025192 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.017859 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.017106 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.015718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015388 ******************************************************************************* -------------------------- 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 0.2667899576 7.2597240391 2 0.3874522985 10.5431133566 3 0.5602414037 15.2449440866 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.125345743957681 @@ 3 2 -124.004683403071354 @@ 3 3 -123.831894297828697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8285 % Double Excitation Contribution : 3.1715 % ||T1||/||T2|| : 5.5254 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 | | 0.942345 | | 3 1 | 2 5 | 126 | | -0.266220 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.074730 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.056137 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.055016 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.035700 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.037182 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.035700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2857 % Double Excitation Contribution : 2.7143 % ||T1||/||T2|| : 5.9868 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 | | 0.265112 | | 3 1 | 2 5 | 126 | | 0.925155 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.070845 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.063369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3060 % Double Excitation Contribution : 3.6940 % ||T1||/||T2|| : 5.1060 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 | | 0.967381 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.063309 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.067206 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.059595 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.039570 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.049575 | | 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | 0.038743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038439 ******************************************************************************* -------------------------- 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 0.1768254333 4.8116648041 2 0.3525162831 9.5924560204 3 0.5552853112 15.1100819505 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.215310268219980 @@ 3 2 -124.039619418409941 @@ 3 3 -123.836850390289712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6828 % Double Excitation Contribution (+/-): 0.0592 % / 0.2580 % ||T1||/||T2|| : 17.7268 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 | | 0.784165 | | 3 1 | 2 5 | 126 | | -0.601144 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016642 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.014528 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.012321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3984 % Double Excitation Contribution (+/-): 0.0817 % / 0.5199 % ||T1||/||T2|| : 12.8535 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 | | 0.606552 | | 3 1 | 2 5 | 126 | | 0.763211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027262 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019846 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016640 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019408 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.019830 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4080 % Double Excitation Contribution (+/-): 0.0909 % / 0.5010 % ||T1||/||T2|| : 12.9588 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 | | 0.980123 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027489 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.025192 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.017859 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.017106 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.015718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015388 ******************************************************************************* -------------------------- 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.*** 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 0.4869245417 13.2498907845 2 0.6499304457 17.6855070670 3 0.6513860960 17.7251173283 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.905211159871072 @@ 4 2 -123.742205255862103 @@ 4 3 -123.740749605498920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8932 % Double Excitation Contribution : 4.1068 % ||T1||/||T2|| : 4.8321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.976111 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.091142 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.052081 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.052079 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.045892 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.073670 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.049296 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.061023 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6465 % Double Excitation Contribution : 4.3535 % ||T1||/||T2|| : 4.6872 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 | | -0.572157 | | 2 3 | 2 1 | 113 | | 0.358932 | | 3 2 | 1 1 | 81 | | 0.572044 | | 3 2 | 2 1 | 82 | | -0.358872 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011750 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011757 | | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.008826 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016126 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014762 | | 4 2 2 1 | 10 2 1 5 | 165 126 | 28415 | -0.008593 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.008826 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016128 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.014764 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008595 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016126 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.014761 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008592 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.008827 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.016128 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014763 | | 3 1 1 2 | 2 26 5 1 | 126 181 | 40806 | -0.008594 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.008827 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.008702 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.014339 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014459 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.013347 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.018152 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.011030 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.013621 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.016717 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.009099 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008701 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.008609 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.019520 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.008789 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.011414 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.035252 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.029051 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.027821 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.021984 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | 0.012867 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.010753 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.009035 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.018006 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.021776 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.014837 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014842 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.019060 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.021776 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013346 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.012984 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.010931 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | -0.009719 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008703 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.008610 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.019523 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.008790 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | 0.011417 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.035259 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.029056 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027827 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.021989 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | -0.012870 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.010755 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.009037 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.014809 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.010408 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.011708 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010928 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | 0.009717 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.014342 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014462 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.013351 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.018157 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.011033 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.013624 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035259 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.030111 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030699 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.025265 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | -0.013519 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.012699 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.019063 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.021779 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013348 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.012986 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.008702 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.035252 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.030105 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030692 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.025259 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | 0.013515 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012697 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.014806 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010407 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.011706 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.016722 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.009101 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.018009 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.021779 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.014839 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.014844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.008346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0798 % Double Excitation Contribution : 4.9202 % ||T1||/||T2|| : 4.3960 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 | | 0.575169 | | 2 3 | 2 1 | 113 | | -0.353141 | | 3 2 | 1 1 | 81 | | 0.575255 | | 3 2 | 2 1 | 82 | | -0.353207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | -0.009152 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.038504 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.027782 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.027785 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.018612 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016105 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014743 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.012388 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.012517 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.012390 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.012520 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016103 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.014741 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.014515 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014625 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.013512 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.018345 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.011148 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.013765 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.017102 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.009136 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.019882 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.011575 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.036606 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.030135 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028122 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.021772 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | 0.012644 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.010774 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.008927 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.022107 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.023937 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015314 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014996 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.020054 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.023777 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013167 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.013164 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011047 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.009808 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.019879 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.011573 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.036601 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.030130 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.028117 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.021770 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.012643 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | -0.010773 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.008925 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.014709 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.010319 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.011595 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011049 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | 0.009810 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.014513 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014623 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.013510 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.018343 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | -0.011147 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.013763 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.040964 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.033304 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031816 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025903 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.013791 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.012856 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.020050 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.023772 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013163 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.013161 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.040970 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.033310 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031821 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.025906 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | 0.013793 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012858 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.014711 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010321 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.011597 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017101 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.009134 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.022103 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.023933 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015311 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.014992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195018 Printed all double excitations greater than 0.008873 ******************************************************************************* -------------------------- 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.*** 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 0.4747101824 12.9175211616 2 0.6346860641 17.2706863423 3 0.6489615337 17.6591416301 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.917425519138959 @@ 4 2 -123.757449637460240 @@ 4 3 -123.743174167871103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5126 % Double Excitation Contribution (+/-): 0.0684 % / 0.4190 % ||T1||/||T2|| : 14.2890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027376 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.022169 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.018135 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017946 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6304 % Double Excitation Contribution (+/-): 0.3706 % / 0.9991 % ||T1||/||T2|| : 8.4861 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 | | 0.562860 | | 2 3 | 2 1 | 113 | | -0.378217 | | 3 2 | 1 1 | 81 | | 0.562844 | | 3 2 | 2 1 | 82 | | -0.378205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006360 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006371 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005923 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006258 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008526 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007842 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008526 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007841 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005923 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006259 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006393 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006883 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006041 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006952 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005952 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.006419 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008093 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008772 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005213 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005336 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006029 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006599 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007188 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007723 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.007475 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008497 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.009194 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005310 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.004819 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.005487 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.014411 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.012608 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011478 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012985 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009619 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010417 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.007113 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006163 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | -0.004830 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005181 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.004716 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008827 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010082 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007738 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007542 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007719 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009961 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005641 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006591 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006559 | | 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | -0.005105 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005288 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.004724 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008499 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.009196 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005310 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.004818 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.005486 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.014413 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.012609 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012985 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010416 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.006163 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005181 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.004716 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007107 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007405 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007665 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.005218 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005278 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.005951 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.005922 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.011478 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005642 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005288 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.004723 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006394 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.006884 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006041 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006952 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.005952 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.006419 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008092 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008772 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.005213 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.005335 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006030 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006600 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.016534 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.014133 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014788 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.012427 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.006720 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006204 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007720 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009962 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006591 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006559 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.016531 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.014131 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014788 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.012429 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.006721 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006203 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.007108 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007406 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007665 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.005217 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005277 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.005950 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005922 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007185 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007718 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.007475 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008828 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010083 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007738 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007542 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009617 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.007113 | | 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | 0.005106 | | 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.004831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.004681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3896 % Double Excitation Contribution (+/-): 0.4095 % / 1.2009 % ||T1||/||T2|| : 7.8165 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 | | -0.580550 | | 2 3 | 2 1 | 113 | | 0.363265 | | 3 2 | 1 1 | 81 | | 0.580612 | | 3 2 | 2 1 | 82 | | -0.363297 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.019750 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.013895 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.013904 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.009148 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006325 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006478 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006325 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.006478 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006325 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006477 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006325 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006478 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006749 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.007273 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006389 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007334 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.006256 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.006771 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008512 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009208 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005457 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005595 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006319 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006910 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007701 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.008476 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.007838 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009054 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.009900 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005481 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.005107 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.005790 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.015676 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.005084 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.013671 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012681 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013700 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010371 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010726 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.007779 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006278 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005388 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010698 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011102 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007854 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007510 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.008048 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010940 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005815 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006396 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006563 | | 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | -0.005402 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005543 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.009054 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.009900 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005480 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | 0.005106 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | -0.005789 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015676 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013670 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013698 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010723 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006276 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005388 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007261 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007499 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007708 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005268 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005205 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005928 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.005833 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012680 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.005815 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005544 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006749 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007273 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006388 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007333 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.006255 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.006769 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.008510 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.009206 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005456 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005594 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006319 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.006910 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.020076 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.016320 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015975 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.013232 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.007103 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006509 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.005084 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008048 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010939 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006396 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006563 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020076 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.016321 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015977 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013235 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.007105 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006509 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.007263 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007500 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007709 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.005268 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005205 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.005929 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005833 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007697 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008470 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007837 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.010698 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.011102 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007854 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007510 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010369 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.007778 | | 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | -0.005402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.005076 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 : -124.3921357015371001 Iter. 1: Coupled cluster CCSD energy : -124.3945762021969443 Iter. 2: Coupled cluster CCSD energy : -124.4014557533061947 Iter. 3: Coupled cluster CCSD energy : -124.4013330376965172 Iter. 4: Coupled cluster CCSD energy : -124.4010564153727927 Iter. 5: Coupled cluster CCSD energy : -124.4010847106704034 Iter. 6: Coupled cluster CCSD energy : -124.4010826500447564 Iter. 7: Coupled cluster CCSD energy : -124.4010824015076651 Iter. 8: Coupled cluster CCSD energy : -124.4010825434160807 Iter. 9: Coupled cluster CCSD energy : -124.4010826403908823 Iter. 10: Coupled cluster CCSD energy : -124.4010826338639504 CCSD energy converged to within 0.10D-07 is -124.401082633864 Final 2-norm of the CC vector function: 1.29245230D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9761625194 Total RSTAR energy: -124.3921357015 Total CCSD energy: -124.4010826339 +--------------------------------------------+ ! 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 0.2956127365 8.0440317508 2 0.3445769472 9.3764157006 3 0.4948601355 13.4658292770 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.105469897342743 @@ 1 2 -124.056505686645906 @@ 1 3 -123.906222498373992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6230 % Double Excitation Contribution : 4.3770 % ||T1||/||T2|| : 4.6741 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 | | 0.954612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091197 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056737 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.069933 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.067620 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049319 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.043078 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.043078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4068 % Double Excitation Contribution : 4.5932 % ||T1||/||T2|| : 4.5576 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 | | 0.954225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088805 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.096216 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057645 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.069056 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.045055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0280 % Double Excitation Contribution : 5.9720 % ||T1||/||T2|| : 3.9680 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 | | 0.957159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053052 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.088496 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050228 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.058492 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.058403 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.078678 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.058403 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.078678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193936 Printed all double excitations greater than 0.048875 -------------------------- 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 0.2699920862 7.3468583908 2 0.3149825577 8.5711113981 3 0.4613377893 12.5536398350 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.131090547681254 @@ 1 2 -124.086100076122506 @@ 1 3 -123.939744844572161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.1113 % / 0.7305 % ||T1||/||T2|| : 10.8532 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 | | 0.950800 | | 1 1 | 3 5 | 223 | | -0.207336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030893 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.026737 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023749 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.018563 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026645 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020062 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2273 % Double Excitation Contribution (+/-): 0.0557 % / 0.7170 % ||T1||/||T2|| : 11.3320 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 | | 0.967230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041058 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026014 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022720 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.027998 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9676 % Double Excitation Contribution (+/-): 0.1131 % / 0.9193 % ||T1||/||T2|| : 9.7907 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 | | 0.225511 | | 1 1 | 3 5 | 223 | | 0.943250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050209 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027017 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020322 ******************************************************************************* -------------------------- 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 0.2654702359 7.2238125851 2 0.3872431568 10.5374223232 3 0.5521364808 15.0243979157 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.135612397973205 @@ 2 2 -124.013839477031624 @@ 2 3 -123.848946153053078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7481 % Double Excitation Contribution : 5.2519 % ||T1||/||T2|| : 4.2474 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 | | 0.930914 | | 2 1 | 2 5 | 126 | | -0.267445 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.092778 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.069865 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.075994 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052987 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194677 Printed all double excitations greater than 0.045834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1552 % Double Excitation Contribution : 4.8448 % ||T1||/||T2|| : 4.4318 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 | | 0.259576 | | 2 1 | 2 5 | 126 | | 0.913626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.046878 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079644 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.095276 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.053043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0728 % Double Excitation Contribution : 11.9272 % ||T1||/||T2|| : 2.7174 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 | | 0.918221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.166098 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.075725 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.070401 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.156457 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.070957 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.080509 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.079683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.187694 Printed all double excitations greater than 0.069072 ******************************************************************************* -------------------------- 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 0.1794747613 4.8837566857 2 0.3527037302 9.5975567161 3 0.5537034512 15.0670373498 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.221607872563226 @@ 2 2 -124.048378903616168 @@ 2 3 -123.847379182635748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4662 % Double Excitation Contribution (+/-): 0.0619 % / 0.4719 % ||T1||/||T2|| : 13.6501 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 | | 0.784992 | | 2 1 | 2 5 | 126 | | -0.598353 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024271 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.019961 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015960 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.017663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.0885 % / 0.9682 % ||T1||/||T2|| : 9.6768 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 | | 0.601136 | | 2 1 | 2 5 | 126 | | 0.764364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.040990 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028072 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026976 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021596 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.024638 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022221 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6767 % Double Excitation Contribution (+/-): 0.0973 % / 1.2260 % ||T1||/||T2|| : 8.6352 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 | | 0.978009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029763 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023175 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.038572 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.037113 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027539 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026698 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.023321 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.024957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023007 ******************************************************************************* -------------------------- 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 0.2654702359 7.2238125851 2 0.3872431568 10.5374223232 3 0.5521364808 15.0243979157 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.135612397973205 @@ 3 2 -124.013839477031567 @@ 3 3 -123.848946153053063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7481 % Double Excitation Contribution : 5.2519 % ||T1||/||T2|| : 4.2474 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 | | 0.930914 | | 3 1 | 2 5 | 126 | | -0.267445 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.092778 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.069865 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.075994 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052987 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194677 Printed all double excitations greater than 0.045834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1552 % Double Excitation Contribution : 4.8448 % ||T1||/||T2|| : 4.4318 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 | | 0.259576 | | 3 1 | 2 5 | 126 | | 0.913626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.046878 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079644 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.095276 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.053043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0728 % Double Excitation Contribution : 11.9272 % ||T1||/||T2|| : 2.7174 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 | | 0.918221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.166098 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.075725 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.070401 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.156457 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.070957 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.080509 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.079683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.187694 Printed all double excitations greater than 0.069072 ******************************************************************************* -------------------------- 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 0.1794747613 4.8837566857 2 0.3527037302 9.5975567161 3 0.5537034512 15.0670373498 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.221607872563226 @@ 3 2 -124.048378903616111 @@ 3 3 -123.847379182635720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4662 % Double Excitation Contribution (+/-): 0.0619 % / 0.4719 % ||T1||/||T2|| : 13.6501 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 | | 0.784992 | | 3 1 | 2 5 | 126 | | -0.598353 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024271 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.019961 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015960 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.017663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.0885 % / 0.9682 % ||T1||/||T2|| : 9.6768 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 | | 0.601136 | | 3 1 | 2 5 | 126 | | 0.764364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.040990 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028072 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026976 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021596 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.024638 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022221 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6767 % Double Excitation Contribution (+/-): 0.0973 % / 1.2260 % ||T1||/||T2|| : 8.6352 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 | | 0.978009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029763 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023175 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.038572 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.037113 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027539 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026698 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.023321 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.024957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023007 ******************************************************************************* -------------------------- 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 0.4642362071 12.6325097960 2 0.5770578504 15.7025428782 3 0.6489158152 17.6578975679 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.936846426748090 @@ 4 2 -123.824024783479800 @@ 4 3 -123.752166818643005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9261 % Double Excitation Contribution : 26.0739 % ||T1||/||T2|| : 1.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.851766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.272302 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.242777 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.242777 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.186592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.171961 Printed all double excitations greater than 0.102125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8570 % Double Excitation Contribution : 68.1430 % ||T1||/||T2|| : 0.6837 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 | | 0.181995 | | 3 2 | 1 1 | 81 | | 0.181995 | | 4 1 | 1 5 | 65 | | 0.469523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.479712 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.406099 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.406099 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.224300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.112884 Printed all double excitations greater than 0.165098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7654 % Double Excitation Contribution : 14.2346 % ||T1||/||T2|| : 2.4546 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 | | -0.544747 | | 2 3 | 2 1 | 113 | | 0.331994 | | 3 2 | 1 1 | 81 | | 0.544747 | | 3 2 | 2 1 | 82 | | -0.331994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.205935 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.205935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.185219 Printed all double excitations greater than 0.075458 ******************************************************************************* -------------------------- 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 0.4735302296 12.8854130116 2 0.5311377542 14.4529934984 3 0.6331195586 17.2280595595 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.927552404304336 @@ 4 2 -123.869944879648685 @@ 4 3 -123.767963075278317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9370 % Double Excitation Contribution (+/-): 0.0787 % / 0.9843 % ||T1||/||T2|| : 9.6475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.986743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.021010 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.021010 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.041121 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.033865 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030688 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027624 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8938 % Double Excitation Contribution (+/-): 0.4228 % / 81.6834 % ||T1||/||T2|| : 0.4668 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 | | 0.242374 | | 2 3 | 2 1 | 113 | | -0.166203 | | 3 2 | 1 1 | 81 | | -0.242374 | | 3 2 | 2 1 | 82 | | 0.166203 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.514573 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.452900 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.452900 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.311687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.084602 Printed all double excitations greater than 0.181225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4128 % Double Excitation Contribution (+/-): 0.3520 % / 2.2351 % ||T1||/||T2|| : 6.1362 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 | | 0.556880 | | 2 3 | 2 1 | 113 | | -0.376575 | | 3 2 | 1 1 | 81 | | 0.556880 | | 3 2 | 2 1 | 82 | | -0.376575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.067490 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.067490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032169 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 : -124.4010826338639504 Iter. 1: Coupled cluster CC3 energy : -124.4121587883222446 Iter. 2: Coupled cluster CC3 energy : -124.4120803044356762 Iter. 3: Coupled cluster CC3 energy : -124.4124584652614374 Iter. 4: Coupled cluster CC3 energy : -124.4125349870679145 Iter. 5: Coupled cluster CC3 energy : -124.4125196783778478 Iter. 6: Coupled cluster CC3 energy : -124.4125208415620989 Iter. 7: Coupled cluster CC3 energy : -124.4125211424585871 Iter. 8: Coupled cluster CC3 energy : -124.4125210114720943 Iter. 9: Coupled cluster CC3 energy : -124.4125210185454051 CC3 energy converged to within 0.10D-07 is -124.412521018545 Final 2-norm of the CC vector function: 6.13565179D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9761625194 Total RSTAR energy: -124.4010826339 Total CC3 energy: -124.4125210185 +--------------------------------------------+ ! 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= 0.494860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2917639315 7.9393004390 2 0.3424092785 9.3174304342 3 0.4900468572 13.3348533125 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.120757087032572 @@ 1 2 -124.070111740050777 @@ 1 3 -123.922474161333199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8044 % Double Excitation Contribution : 5.1956 % ||T1||/||T2|| : 4.2717 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 | | 0.949639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101726 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057790 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072524 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075076 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049419 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.051399 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.051399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194735 Printed all double excitations greater than 0.045588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8211 % Double Excitation Contribution : 5.1789 % ||T1||/||T2|| : 4.2789 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 | | 0.951893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094333 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099672 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059724 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.070798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8673 % Double Excitation Contribution : 10.1327 % ||T1||/||T2|| : 2.9781 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 | | 0.935603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.090620 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.096535 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.134647 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.096535 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.134647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189597 Printed all double excitations greater than 0.063664 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= 0.490047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291772 7.939511 2 0.342414 9.317547 3 0.490056 13.335114 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.922464566084756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8044 % Double Excitation Contribution : 5.1956 % ||T1||/||T2|| : 4.2716 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 | | 0.949641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101726 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057792 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072525 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075076 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049419 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.051399 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.051399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194735 Printed all double excitations greater than 0.045588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8211 % Double Excitation Contribution : 5.1789 % ||T1||/||T2|| : 4.2789 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 | | 0.951893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094333 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099672 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059724 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.070797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8673 % Double Excitation Contribution : 10.1327 % ||T1||/||T2|| : 2.9781 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 | | 0.935602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.090620 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.096535 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.134647 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.096535 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.134647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189597 Printed all double excitations greater than 0.063664 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= 0.342414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292088 7.948124 2 0.342582 9.322128 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= 0.342582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292088 7.948117 2 0.342582 9.322124 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 -124.069939249045930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8518 % Double Excitation Contribution : 5.1482 % ||T1||/||T2|| : 4.2923 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 | | 0.949956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101033 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057709 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072382 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074651 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049438 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.050952 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.050952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194784 Printed all double excitations greater than 0.045379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8495 % Double Excitation Contribution : 5.1505 % ||T1||/||T2|| : 4.2913 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 | | 0.952009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093982 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099470 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059625 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.070731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194781 Printed all double excitations greater than 0.045389 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292189 7.950869 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292189 7.950865 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 -124.120332091435131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8660 % Double Excitation Contribution : 5.1340 % ||T1||/||T2|| : 4.2986 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 | | 0.950034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100818 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057676 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072354 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074525 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049448 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.050818 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.050818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045317 -------------------------- 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= 0.461338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2670212286 7.2660172441 2 0.3139417756 8.5427902759 3 0.4587512426 12.4832563196 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.145499789928493 @@ 1 2 -124.098579242928494 @@ 1 3 -123.953769775931960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9903 % Double Excitation Contribution (+/-): 0.1414 % / 0.8683 % ||T1||/||T2|| : 9.9016 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 | | 0.952337 | | 1 1 | 3 5 | 223 | | -0.203219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.033537 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028692 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024847 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027322 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023927 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1140 % Double Excitation Contribution (+/-): 0.0689 % / 0.8171 % ||T1||/||T2|| : 10.5767 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 | | 0.969517 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043895 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026645 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024481 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028570 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7616 % Double Excitation Contribution (+/-): 0.1403 % / 1.0981 % ||T1||/||T2|| : 8.9303 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 | | 0.215838 | | 1 1 | 3 5 | 223 | | 0.945279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055073 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.028271 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022257 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= 0.458751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267024 7.266095 2 0.313943 8.542819 3 0.458753 12.483311 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.953767760331417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9903 % Double Excitation Contribution (+/-): 0.1414 % / 0.8683 % ||T1||/||T2|| : 9.9016 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 | | 0.952336 | | 1 1 | 3 5 | 223 | | -0.203221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.033537 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028692 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024847 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027322 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023927 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1140 % Double Excitation Contribution (+/-): 0.0689 % / 0.8171 % ||T1||/||T2|| : 10.5766 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 | | 0.969516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043895 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026645 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024481 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028570 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7616 % Double Excitation Contribution (+/-): 0.1403 % / 1.0981 % ||T1||/||T2|| : 8.9303 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 | | 0.215842 | | 1 1 | 3 5 | 223 | | 0.945278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055073 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.028271 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022257 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= 0.313943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267288 7.273263 2 0.314072 8.546328 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= 0.314072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267287 7.273260 2 0.314072 8.546327 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 -124.098449269799417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9986 % Double Excitation Contribution (+/-): 0.1400 % / 0.8614 % ||T1||/||T2|| : 9.9430 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 | | 0.952284 | | 1 1 | 3 5 | 223 | | -0.203327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.033360 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028587 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024792 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027298 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023736 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1193 % Double Excitation Contribution (+/-): 0.0683 % / 0.8124 % ||T1||/||T2|| : 10.6087 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 | | 0.969405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043733 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026618 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024398 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028534 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018769 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267363 7.275307 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.145158409989833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0004 % Double Excitation Contribution (+/-): 0.1397 % / 0.8599 % ||T1||/||T2|| : 9.9520 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 | | 0.952280 | | 1 1 | 3 5 | 223 | | -0.203383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.033330 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028560 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024780 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027297 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023698 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019996 ******************************************************************************* -------------------------- 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= 0.552136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2629757163 7.1559332528 2 0.3850828355 10.4786369893 3 0.5454817965 14.8433147430 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.149545302292424 @@ 2 2 -124.027438183052482 @@ 2 3 -123.867039222084927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9828 % Double Excitation Contribution : 6.0172 % ||T1||/||T2|| : 3.9521 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 | | 0.928596 | | 2 1 | 2 5 | 126 | | -0.261128 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103474 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072901 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080325 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057149 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2947 % Double Excitation Contribution : 5.7053 % ||T1||/||T2|| : 4.0654 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 | | 0.252106 | | 2 1 | 2 5 | 126 | | 0.911358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050040 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.090612 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104566 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.055664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5024 % Double Excitation Contribution : 19.4976 % ||T1||/||T2|| : 2.0320 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 | | 0.876630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.132525 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.210232 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.138552 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.200051 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.092930 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.091385 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.089079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.179446 Printed all double excitations greater than 0.088312 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= 0.545482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262986 7.156221 2 0.385093 10.478909 3 0.545504 14.843920 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.867016989026766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9833 % Double Excitation Contribution : 6.0167 % ||T1||/||T2|| : 3.9523 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 | | 0.928597 | | 2 1 | 2 5 | 126 | | -0.261136 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103457 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072912 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080319 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.057143 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193890 Printed all double excitations greater than 0.049058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2947 % Double Excitation Contribution : 5.7053 % ||T1||/||T2|| : 4.0654 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 | | 0.252098 | | 2 1 | 2 5 | 126 | | 0.911360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050041 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.090606 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104569 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.055665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5150 % Double Excitation Contribution : 19.4850 % ||T1||/||T2|| : 2.0328 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 | | 0.876705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.132462 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.210192 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.138433 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.199977 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.092896 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.091362 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.089049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.179460 Printed all double excitations greater than 0.088284 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= 0.385093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263258 7.163612 2 0.385350 10.485894 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= 0.385350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263258 7.163602 2 0.385349 10.485885 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.027171830518952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0254 % Double Excitation Contribution : 5.9746 % ||T1||/||T2|| : 3.9670 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 | | 0.928784 | | 2 1 | 2 5 | 126 | | -0.261315 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.102810 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072741 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080122 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.056930 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193933 Printed all double excitations greater than 0.048886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3433 % Double Excitation Contribution : 5.6567 % ||T1||/||T2|| : 4.0839 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 | | 0.252199 | | 2 1 | 2 5 | 126 | | 0.911580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.049903 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.089778 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104053 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.055554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194261 Printed all double excitations greater than 0.047568 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263445 7.168703 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263445 7.168696 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.149076280728224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0533 % Double Excitation Contribution : 5.9467 % ||T1||/||T2|| : 3.9769 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 | | 0.928927 | | 2 1 | 2 5 | 126 | | -0.261378 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.102380 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072651 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079983 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.056789 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193962 Printed all double excitations greater than 0.048772 ******************************************************************************* -------------------------- 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= 0.553703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1792405813 4.8773843240 2 0.3506802735 9.5424956580 3 0.5510203369 14.9940260946 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.233280437235791 @@ 2 2 -124.061840745011594 @@ 2 3 -123.861500681657105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3765 % Double Excitation Contribution (+/-): 0.0727 % / 0.5508 % ||T1||/||T2|| : 12.6244 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 | | 0.788324 | | 2 1 | 2 5 | 126 | | -0.593483 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027248 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020829 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017065 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7625 % Double Excitation Contribution (+/-): 0.1120 % / 1.1254 % ||T1||/||T2|| : 8.9337 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 | | 0.596191 | | 2 1 | 2 5 | 126 | | 0.767154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022735 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045626 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029237 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028616 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022935 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025683 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023322 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution (+/-): 0.1255 % / 1.8383 % ||T1||/||T2|| : 7.0656 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 | | 0.975713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047500 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.038137 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.038585 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040674 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.041063 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.028700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028027 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= 0.551020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179243 4.877441 2 0.350682 9.542546 3 0.551022 14.994082 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.861498643334912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3765 % Double Excitation Contribution (+/-): 0.0727 % / 0.5508 % ||T1||/||T2|| : 12.6244 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 | | 0.788323 | | 2 1 | 2 5 | 126 | | -0.593485 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027248 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020829 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017065 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7625 % Double Excitation Contribution (+/-): 0.1120 % / 1.1254 % ||T1||/||T2|| : 8.9337 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 | | 0.596190 | | 2 1 | 2 5 | 126 | | 0.767155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022735 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045626 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029237 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028616 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022935 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025683 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023322 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution (+/-): 0.1255 % / 1.8383 % ||T1||/||T2|| : 7.0656 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 | | 0.975714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047500 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.038137 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.038585 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040674 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.041063 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.028700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028027 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= 0.350682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179457 4.883263 2 0.350960 9.550094 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= 0.350960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179456 4.883258 2 0.350959 9.550089 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.061561678130943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3815 % Double Excitation Contribution (+/-): 0.0721 % / 0.5464 % ||T1||/||T2|| : 12.6756 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 | | 0.788175 | | 2 1 | 2 5 | 126 | | -0.593731 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027053 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020761 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017019 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7748 % Double Excitation Contribution (+/-): 0.1104 % / 1.1147 % ||T1||/||T2|| : 8.9790 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 | | 0.596391 | | 2 1 | 2 5 | 126 | | 0.767084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022479 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045371 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029167 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028544 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022721 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025556 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023220 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179621 4.887727 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179621 4.887725 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 -124.232900441430417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3852 % Double Excitation Contribution (+/-): 0.0717 % / 0.5430 % ||T1||/||T2|| : 12.7148 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 | | 0.788126 | | 2 1 | 2 5 | 126 | | -0.593844 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026909 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020713 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016982 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015681 ******************************************************************************* -------------------------- 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= 0.552136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2629757163 7.1559332529 2 0.3850828355 10.4786369893 3 0.5454817965 14.8433147430 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.149545302292410 @@ 3 2 -124.027438183052396 @@ 3 3 -123.867039222084884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9828 % Double Excitation Contribution : 6.0172 % ||T1||/||T2|| : 3.9521 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 | | 0.928596 | | 3 1 | 2 5 | 126 | | -0.261128 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103474 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072901 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080325 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057149 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2947 % Double Excitation Contribution : 5.7053 % ||T1||/||T2|| : 4.0654 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 | | 0.252106 | | 3 1 | 2 5 | 126 | | 0.911358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050040 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.090612 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104566 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.055664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5024 % Double Excitation Contribution : 19.4976 % ||T1||/||T2|| : 2.0320 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 | | 0.876630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.132525 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.210232 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.138552 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.200051 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.092930 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.091385 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.089079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.179446 Printed all double excitations greater than 0.088312 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= 0.545482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262986 7.156221 2 0.385093 10.478909 3 0.545504 14.843920 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.867016989026737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9833 % Double Excitation Contribution : 6.0167 % ||T1||/||T2|| : 3.9523 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 | | 0.928597 | | 3 1 | 2 5 | 126 | | -0.261136 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103457 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072912 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080319 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.057143 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193890 Printed all double excitations greater than 0.049058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2947 % Double Excitation Contribution : 5.7053 % ||T1||/||T2|| : 4.0654 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 | | 0.252098 | | 3 1 | 2 5 | 126 | | 0.911360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.050041 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.090606 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104569 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.055665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5150 % Double Excitation Contribution : 19.4850 % ||T1||/||T2|| : 2.0328 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 | | 0.876705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.132462 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.210192 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.138433 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.199977 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.092896 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.091362 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.089049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.179460 Printed all double excitations greater than 0.088284 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= 0.385093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263258 7.163612 2 0.385350 10.485894 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= 0.385350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263258 7.163602 2 0.385349 10.485885 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.027171830518867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0254 % Double Excitation Contribution : 5.9746 % ||T1||/||T2|| : 3.9670 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 | | 0.928784 | | 3 1 | 2 5 | 126 | | -0.261315 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.102810 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072741 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080122 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.056930 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193933 Printed all double excitations greater than 0.048886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3433 % Double Excitation Contribution : 5.6567 % ||T1||/||T2|| : 4.0839 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 | | 0.252199 | | 3 1 | 2 5 | 126 | | 0.911580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.049903 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.089778 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104053 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.055554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194261 Printed all double excitations greater than 0.047568 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263445 7.168703 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263445 7.168696 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.149076280728224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0533 % Double Excitation Contribution : 5.9467 % ||T1||/||T2|| : 3.9769 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 | | 0.928927 | | 3 1 | 2 5 | 126 | | -0.261378 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.102380 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072651 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079983 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.056789 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193962 Printed all double excitations greater than 0.048772 ******************************************************************************* -------------------------- 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= 0.553703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1792405813 4.8773843240 2 0.3506802735 9.5424956580 3 0.5510203369 14.9940260946 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.233280437235805 @@ 3 2 -124.061840745011494 @@ 3 3 -123.861500681657049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3765 % Double Excitation Contribution (+/-): 0.0727 % / 0.5508 % ||T1||/||T2|| : 12.6244 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 | | 0.788324 | | 3 1 | 2 5 | 126 | | -0.593483 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027248 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020829 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017065 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7625 % Double Excitation Contribution (+/-): 0.1120 % / 1.1254 % ||T1||/||T2|| : 8.9337 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 | | 0.596191 | | 3 1 | 2 5 | 126 | | 0.767154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022735 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045626 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029237 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028616 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022935 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025683 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023322 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution (+/-): 0.1255 % / 1.8383 % ||T1||/||T2|| : 7.0656 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 | | 0.975713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047500 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.038137 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.038585 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040674 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.041063 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.028700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028027 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= 0.551020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179243 4.877441 2 0.350682 9.542546 3 0.551022 14.994082 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.861498643334855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3765 % Double Excitation Contribution (+/-): 0.0727 % / 0.5508 % ||T1||/||T2|| : 12.6244 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 | | 0.788323 | | 3 1 | 2 5 | 126 | | -0.593485 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027248 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020829 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017065 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7625 % Double Excitation Contribution (+/-): 0.1120 % / 1.1254 % ||T1||/||T2|| : 8.9337 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 | | 0.596190 | | 3 1 | 2 5 | 126 | | 0.767155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022735 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045626 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029237 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028616 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022935 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025683 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023322 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution (+/-): 0.1255 % / 1.8383 % ||T1||/||T2|| : 7.0656 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 | | 0.975714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047500 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.038137 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.038585 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040674 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.041063 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.028700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028027 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= 0.350682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179457 4.883263 2 0.350960 9.550094 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= 0.350960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179456 4.883258 2 0.350959 9.550089 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.061561678130843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3815 % Double Excitation Contribution (+/-): 0.0721 % / 0.5464 % ||T1||/||T2|| : 12.6756 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 | | 0.788175 | | 3 1 | 2 5 | 126 | | -0.593731 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027053 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020761 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017019 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7748 % Double Excitation Contribution (+/-): 0.1104 % / 1.1147 % ||T1||/||T2|| : 8.9790 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 | | 0.596391 | | 3 1 | 2 5 | 126 | | 0.767084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022479 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.045371 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029167 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028544 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022721 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025556 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023220 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179621 4.887727 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179621 4.887725 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 -124.232900441430431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3852 % Double Excitation Contribution (+/-): 0.0717 % / 0.5430 % ||T1||/||T2|| : 12.7148 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 | | 0.788126 | | 3 1 | 2 5 | 126 | | -0.593844 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026909 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020713 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016982 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015681 ******************************************************************************* -------------------------- 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= 0.648916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4493863187 12.2284237761 2 0.5475973576 14.9008820907 3 0.6328390060 17.2204253341 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.963134699871915 @@ 4 2 -123.864923660918592 @@ 4 3 -123.779682012589547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2648 % Double Excitation Contribution : 42.7352 % ||T1||/||T2|| : 1.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.745560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.364288 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.318365 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.318365 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.234597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.151347 Printed all double excitations greater than 0.130744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.8259 % Double Excitation Contribution : 58.1741 % ||T1||/||T2|| : 0.8479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.610960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.443282 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.365978 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.365978 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.192285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.129346 Printed all double excitations greater than 0.152544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9882 % Double Excitation Contribution : 76.0118 % ||T1||/||T2|| : 0.5618 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 | | -0.314644 | | 2 3 | 2 1 | 113 | | 0.127774 | | 3 2 | 1 1 | 81 | | 0.314644 | | 3 2 | 2 1 | 82 | | -0.127774 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.567983 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.567983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.097955 Printed all double excitations greater than 0.174370 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= 0.632839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449478 12.230912 2 0.547727 14.904412 3 0.632987 17.224462 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= 0.632987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449477 12.230889 2 0.547726 14.904381 3 0.632986 17.224426 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.779534975754487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.3510 % Double Excitation Contribution : 42.6490 % ||T1||/||T2|| : 1.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.746152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.363807 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.318039 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.318039 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.234426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.151461 Printed all double excitations greater than 0.130612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7608 % Double Excitation Contribution : 58.2392 % ||T1||/||T2|| : 0.8468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.610364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.443482 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.366266 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.366266 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.192516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.129245 Printed all double excitations greater than 0.152629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.2807 % Double Excitation Contribution : 75.7193 % ||T1||/||T2|| : 0.5663 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 | | -0.316356 | | 2 3 | 2 1 | 113 | | 0.128997 | | 3 2 | 1 1 | 81 | | 0.316356 | | 3 2 | 2 1 | 82 | | -0.128997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.566778 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.566778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.098551 Printed all double excitations greater than 0.174034 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= 0.547726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449941 12.243506 2 0.548388 14.922400 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= 0.548388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449937 12.243414 2 0.548383 14.922267 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.864137766246628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7966 % Double Excitation Contribution : 42.2034 % ||T1||/||T2|| : 1.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.749183 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.361287 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.316341 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.316341 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.233618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.152048 Printed all double excitations greater than 0.129928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4554 % Double Excitation Contribution : 58.5446 % ||T1||/||T2|| : 0.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.607294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.444149 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.367653 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.367653 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.194073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.128772 Printed all double excitations greater than 0.153029 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450436 12.256976 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450433 12.256911 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.962087807167009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2798 % Double Excitation Contribution : 41.7202 % ||T1||/||T2|| : 1.1819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.752451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.358606 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.314469 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.314469 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.232676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.152682 Printed all double excitations greater than 0.129182 ******************************************************************************* -------------------------- 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= 0.633120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4716243503 12.8335513985 2 0.4873440559 13.2613063472 3 0.6270470734 17.0628188317 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.940896668257679 @@ 4 2 -123.925176962658242 @@ 4 3 -123.785473945157520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7383 % Double Excitation Contribution (+/-): 0.0985 % / 1.1632 % ||T1||/||T2|| : 8.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.985917 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025278 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025278 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045034 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035178 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031991 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029427 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1468 % Double Excitation Contribution (+/-): 0.5474 % / 89.3058 % ||T1||/||T2|| : 0.3360 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 | | 0.181864 | | 2 3 | 2 1 | 113 | | -0.125713 | | 3 2 | 1 1 | 81 | | -0.181864 | | 3 2 | 2 1 | 82 | | 0.125713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.538240 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.469616 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.469616 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.330306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.063708 Printed all double excitations greater than 0.189582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7521 % Double Excitation Contribution (+/-): 0.5081 % / 8.7398 % ||T1||/||T2|| : 3.1326 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 | | 0.552690 | | 2 3 | 2 1 | 113 | | -0.343340 | | 3 2 | 1 1 | 81 | | 0.552690 | | 3 2 | 2 1 | 82 | | -0.343340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176653 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.176653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.190528 Printed all double excitations greater than 0.060821 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= 0.627047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471628 12.833657 2 0.487412 13.263167 3 0.627039 17.062606 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.785481775950089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7383 % Double Excitation Contribution (+/-): 0.0985 % / 1.1632 % ||T1||/||T2|| : 8.8465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.985916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025276 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025276 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045034 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035178 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031991 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029427 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1468 % Double Excitation Contribution (+/-): 0.5474 % / 89.3058 % ||T1||/||T2|| : 0.3360 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 | | 0.181864 | | 2 3 | 2 1 | 113 | | -0.125713 | | 3 2 | 1 1 | 81 | | -0.181864 | | 3 2 | 2 1 | 82 | | 0.125713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.538240 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.469616 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.469616 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.330306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.063708 Printed all double excitations greater than 0.189582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7521 % Double Excitation Contribution (+/-): 0.5081 % / 8.7398 % ||T1||/||T2|| : 3.1326 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 | | 0.552690 | | 2 3 | 2 1 | 113 | | -0.343340 | | 3 2 | 1 1 | 81 | | 0.552690 | | 3 2 | 2 1 | 82 | | -0.343340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176653 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.176653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.190528 Printed all double excitations greater than 0.060821 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= 0.487412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471805 12.838462 2 0.489059 13.307985 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= 0.489059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471804 12.838436 2 0.489043 13.307531 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.923478251370142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7469 % Double Excitation Contribution (+/-): 0.0975 % / 1.1556 % ||T1||/||T2|| : 8.8770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.985955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025169 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025169 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044825 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035105 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031936 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029343 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2997 % Double Excitation Contribution (+/-): 0.5404 % / 89.1599 % ||T1||/||T2|| : 0.3389 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 | | 0.183155 | | 2 3 | 2 1 | 113 | | -0.126796 | | 3 2 | 1 1 | 81 | | -0.183155 | | 3 2 | 2 1 | 82 | | 0.126796 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.536877 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.469579 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.469579 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.330721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.064186 Printed all double excitations greater than 0.189420 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471814 12.838707 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.940707214674106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7469 % Double Excitation Contribution (+/-): 0.0975 % / 1.1556 % ||T1||/||T2|| : 8.8770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.985955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025169 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025169 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044825 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035105 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031936 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029343 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022389 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.9761625194 Total MP2 energy: -124.3892950535 Total CC2 energy: -124.3921357015 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2955008 | 8.04098 | 64854.918 | 97.25 | | ^1A1 | 2 | 0.3466041 | 9.43158 | 76070.798 | 97.57 | | ^1A1 | 3 | 0.4967378 | 13.51692 | 109021.355 | 97.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2678483 | 7.28852 | 58785.905 | 99.47 | | ^3A1 | 2 | 0.3129874 | 8.51682 | 68692.797 | 99.56 | | ^3A1 | 3 | 0.4604836 | 12.53040 | 101064.474 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2667900 | 7.25972 | 58553.627 | 96.83 | | ^1B1 | 2 | 0.3874523 | 10.54311 | 85035.950 | 97.29 | | ^1B1 | 3 | 0.5602414 | 15.24494 | 122958.774 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1768254 | 4.81166 | 38808.696 | 99.68 | | ^3B1 | 2 | 0.3525163 | 9.59246 | 77368.381 | 99.40 | | ^3B1 | 3 | 0.5552853 | 15.11008 | 121871.038 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2667900 | 7.25972 | 58553.627 | 96.83 | | ^1B2 | 2 | 0.3874523 | 10.54311 | 85035.950 | 97.29 | | ^1B2 | 3 | 0.5602414 | 15.24494 | 122958.774 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1768254 | 4.81166 | 38808.696 | 99.68 | | ^3B2 | 2 | 0.3525163 | 9.59246 | 77368.381 | 99.40 | | ^3B2 | 3 | 0.5552853 | 15.11008 | 121871.038 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4869245 | 13.24989 | 106867.583 | 95.89 | | ^1A2 | 2 | 0.6499304 | 17.68551 | 142643.244 | 95.65 | | ^1A2 | 3 | 0.6513861 | 17.72512 | 142962.722 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4747102 | 12.91752 | 104186.841 | 99.51 | | ^3A2 | 2 | 0.6346861 | 17.27069 | 139297.489 | 98.63 | | ^3A2 | 3 | 0.6489615 | 17.65914 | 142430.592 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0966349488 2 ^1A1 -124.0455316399 3 ^1A1 -123.8953978545 1 ^3A1 -124.1242874063 2 ^3A1 -124.0791482847 3 ^3A1 -123.9316520723 1 ^1B1 -124.1253457440 2 ^1B1 -124.0046834031 3 ^1B1 -123.8318942978 1 ^3B1 -124.2153102682 2 ^3B1 -124.0396194184 3 ^3B1 -123.8368503903 1 ^1B2 -124.1253457440 2 ^1B2 -124.0046834031 3 ^1B2 -123.8318942978 1 ^3B2 -124.2153102682 2 ^3B2 -124.0396194184 3 ^3B2 -123.8368503903 1 ^1A2 -123.9052111599 2 ^1A2 -123.7422052559 3 ^1A2 -123.7407496055 1 ^3A2 -123.9174255191 2 ^3A2 -123.7574496375 3 ^3A2 -123.7431741679 Total SCF energy: -123.9761625194 Total RSTAR energy: -124.3921357015 Total CCSD energy: -124.4010826339 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2956127 | 8.04403 | 64879.496 | 95.62 | | ^1A1 | 2 | 0.3445769 | 9.37642 | 75625.898 | 95.41 | | ^1A1 | 3 | 0.4948601 | 13.46583 | 108609.245 | 94.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2699921 | 7.34686 | 59256.413 | 99.16 | | ^3A1 | 2 | 0.3149826 | 8.57111 | 69130.680 | 99.23 | | ^3A1 | 3 | 0.4613378 | 12.55364 | 101251.940 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2654702 | 7.22381 | 58263.982 | 94.75 | | ^1B1 | 2 | 0.3872432 | 10.53742 | 84990.048 | 95.16 | | ^1B1 | 3 | 0.5521365 | 15.02440 | 121179.949 | 88.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1794748 | 4.88376 | 39390.157 | 99.47 | | ^3B1 | 2 | 0.3527037 | 9.59756 | 77409.520 | 98.94 | | ^3B1 | 3 | 0.5537035 | 15.06704 | 121523.860 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2654702 | 7.22381 | 58263.982 | 94.75 | | ^1B2 | 2 | 0.3872432 | 10.53742 | 84990.048 | 95.16 | | ^1B2 | 3 | 0.5521365 | 15.02440 | 121179.949 | 88.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1794748 | 4.88376 | 39390.157 | 99.47 | | ^3B2 | 2 | 0.3527037 | 9.59756 | 77409.520 | 98.94 | | ^3B2 | 3 | 0.5537035 | 15.06704 | 121523.860 | 98.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4642362 | 12.63251 | 101888.069 | 73.93 | | ^1A2 | 2 | 0.5770579 | 15.70254 | 126649.558 | 31.86 | | ^1A2 | 3 | 0.6489158 | 17.65790 | 142420.558 | 85.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4735302 | 12.88541 | 103927.872 | 98.94 | | ^3A2 | 2 | 0.5311378 | 14.45299 | 116571.262 | 17.89 | | ^3A2 | 3 | 0.6331196 | 17.22806 | 138953.680 | 97.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1054698973 2 ^1A1 -124.0565056866 3 ^1A1 -123.9062224984 1 ^3A1 -124.1310905477 2 ^3A1 -124.0861000761 3 ^3A1 -123.9397448446 1 ^1B1 -124.1356123980 2 ^1B1 -124.0138394770 3 ^1B1 -123.8489461531 1 ^3B1 -124.2216078726 2 ^3B1 -124.0483789036 3 ^3B1 -123.8473791826 1 ^1B2 -124.1356123980 2 ^1B2 -124.0138394770 3 ^1B2 -123.8489461531 1 ^3B2 -124.2216078726 2 ^3B2 -124.0483789036 3 ^3B2 -123.8473791826 1 ^1A2 -123.9368464267 2 ^1A2 -123.8240247835 3 ^1A2 -123.7521668186 1 ^3A2 -123.9275524043 2 ^3A2 -123.8699448796 3 ^3A2 -123.7679630753 Total SCF energy: -123.9761625194 Total RSTAR energy: -124.4010826339 Total CC3 energy: -124.4125210185 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2921889 | 7.95087 | 64128.056 | 94.87 | | ^1A1 | 2 | 0.3425818 | 9.32212 | 75188.007 | 94.85 | | ^1A1 | 3 | 0.4900565 | 13.33511 | 107554.958 | 89.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2673626 | 7.27531 | 58679.309 | 99.00 | | ^3A1 | 2 | 0.3140717 | 8.54633 | 68930.781 | 99.12 | | ^3A1 | 3 | 0.4587533 | 12.48331 | 100684.701 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2634447 | 7.16870 | 57819.436 | 94.05 | | ^1B1 | 2 | 0.3853492 | 10.48588 | 84574.370 | 94.34 | | ^1B1 | 3 | 0.5455040 | 14.84392 | 119724.295 | 80.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1796206 | 4.88772 | 39422.160 | 99.39 | | ^3B1 | 2 | 0.3509593 | 9.55009 | 77026.671 | 98.77 | | ^3B1 | 3 | 0.5510224 | 14.99408 | 120935.432 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2634447 | 7.16870 | 57819.436 | 94.05 | | ^1B2 | 2 | 0.3853492 | 10.48588 | 84574.370 | 94.34 | | ^1B2 | 3 | 0.5455040 | 14.84392 | 119724.295 | 80.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1796206 | 4.88772 | 39422.160 | 99.39 | | ^3B2 | 2 | 0.3509593 | 9.55009 | 77026.671 | 98.77 | | ^3B2 | 3 | 0.5510224 | 14.99408 | 120935.432 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4504332 | 12.25691 | 98858.662 | 58.28 | | ^1A2 | 2 | 0.5483833 | 14.92227 | 120356.211 | 41.46 | | ^1A2 | 3 | 0.6329860 | 17.22443 | 138924.377 | 24.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4718138 | 12.83871 | 103551.160 | 98.75 | | ^3A2 | 2 | 0.4890428 | 13.30753 | 107332.480 | 10.30 | | ^3A2 | 3 | 0.6270392 | 17.06261 | 137619.205 | 90.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1203320914 2 ^1A1 -124.0699392490 3 ^1A1 -123.9224645661 1 ^3A1 -124.1451584100 2 ^3A1 -124.0984492698 3 ^3A1 -123.9537677603 1 ^1B1 -124.1490762807 2 ^1B1 -124.0271718305 3 ^1B1 -123.8670169890 1 ^3B1 -124.2329004414 2 ^3B1 -124.0615616781 3 ^3B1 -123.8614986433 1 ^1B2 -124.1490762807 2 ^1B2 -124.0271718305 3 ^1B2 -123.8670169890 1 ^3B2 -124.2329004414 2 ^3B2 -124.0615616781 3 ^3B2 -123.8614986433 1 ^1A2 -123.9620878072 2 ^1A2 -123.8641377662 3 ^1A2 -123.7795349758 1 ^3A2 -123.9407072147 2 ^3A2 -123.9234782514 3 ^3A2 -123.7854817760 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 66242.466 16787.334 Date and time (Linux) : Wed Jan 22 14:21:15 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 24 minutes 10 seconds Total wall time used in DALTON: 4 hours 39 minutes 49 seconds Date and time (Linux) : Wed Jan 22 14:21:15 2020 Host name : nazare013.cluster