************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 11:43:25 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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 0.12 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 4.17 seconds Total CPU time used in HERMIT: 4.48 seconds Total wall time used in HERMIT: 1.13 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 11:43:26 2020 Host name : nazare053.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.13 seconds WALL time used in FORMSUP is 0.55 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 : 2.310 0.846 .-----------------------------------. | --- 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 11:43:27 2020 Host name : nazare053.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0000 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 : 2.40 seconds Total wall time used in SIRIUS : 0.87 seconds Date and time (Linux) : Wed Jan 22 11:43:27 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4393 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6381 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.3166151101321049 Iter. 1: Coupled cluster CC2 energy : -124.3165387768412558 Iter. 2: Coupled cluster CC2 energy : -124.3188676113657181 Iter. 3: Coupled cluster CC2 energy : -124.3192772263875270 Iter. 4: Coupled cluster CC2 energy : -124.3192086605487674 Iter. 5: Coupled cluster CC2 energy : -124.3192057643703379 Iter. 6: Coupled cluster CC2 energy : -124.3192096727957789 Iter. 7: Coupled cluster CC2 energy : -124.3192095770353802 Iter. 8: Coupled cluster CC2 energy : -124.3192094558171163 Iter. 9: Coupled cluster CC2 energy : -124.3192094610629823 CC2 energy converged to within 0.10D-07 is -124.319209461063 Final 2-norm of the CC vector function: 6.96588619D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9761625194 Total MP2 energy: -124.3166151101 Total CC2 energy: -124.3192094611 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2949751193 8.0266813025 2 0.3460717352 9.4170909502 3 0.4962133590 13.5026523624 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.024234341804672 @@ 1 2 -123.973137725880875 @@ 1 3 -123.822996102041785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2578 % Double Excitation Contribution : 2.7422 % ||T1||/||T2|| : 5.9554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082872 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.042630 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.041942 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051239 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.035208 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.035208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5781 % Double Excitation Contribution : 2.4219 % ||T1||/||T2|| : 6.3475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.961821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.066987 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.078036 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.038997 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1888 % Double Excitation Contribution : 2.8112 % ||T1||/||T2|| : 5.8797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.973557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048354 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.064263 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.040720 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.043402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033534 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671771586 7.2702603154 2 0.3123441933 8.4993178506 3 0.4598378380 12.5128240828 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.052032302442257 @@ 1 2 -124.006865267727591 @@ 1 3 -123.859371623110093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4705 % Double Excitation Contribution (+/-): 0.0994 % / 0.4301 % ||T1||/||T2|| : 13.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.949142 | | 1 1 | 3 3 | 113 | | -0.209983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024784 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.021389 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019186 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017669 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.015620 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.015620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5635 % Double Excitation Contribution (+/-): 0.0552 % / 0.3814 % ||T1||/||T2|| : 15.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.965944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031813 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.016195 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015706 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3639 % Double Excitation Contribution (+/-): 0.1058 % / 0.5303 % ||T1||/||T2|| : 12.4983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.233844 | | 1 1 | 3 3 | 113 | | 0.942764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.016509 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.039325 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015951 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667923208 7.2597883452 2 0.3882747382 10.5654930793 3 0.5597863514 15.2325614828 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.052417140274684 @@ 2 2 -123.930934722894150 @@ 2 3 -123.759423109687930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8265 % Double Excitation Contribution : 3.1735 % ||T1||/||T2|| : 5.5237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.944373 | | 2 1 | 2 3 | 64 | | -0.259497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.075252 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056631 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.055174 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.035758 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.037314 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.035758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2995 % Double Excitation Contribution : 2.7005 % ||T1||/||T2|| : 6.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.257818 | | 2 1 | 2 3 | 64 | | 0.928056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070441 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.062952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3095 % Double Excitation Contribution : 3.6905 % ||T1||/||T2|| : 5.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.967692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.063402 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.067277 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059638 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.039554 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.049573 | | 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.038676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.038421 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1768256869 4.8116717034 2 0.3523589588 9.5881750075 3 0.5548190726 15.0973949524 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.142383774201932 @@ 2 2 -123.966850502272166 @@ 2 3 -123.764390388430826 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 : 99.6861 % Double Excitation Contribution (+/-): 0.0576 % / 0.2562 % ||T1||/||T2|| : 17.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.786189 | | 2 1 | 2 3 | 64 | | -0.599057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016725 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.014600 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.012363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199686 Printed all double excitations greater than 0.011205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4020 % Double Excitation Contribution (+/-): 0.0804 % / 0.5176 % ||T1||/||T2|| : 12.8923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.604003 | | 2 1 | 2 3 | 64 | | 0.765688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019371 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019792 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016546 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027330 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.019892 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4107 % Double Excitation Contribution (+/-): 0.0901 % / 0.4992 % ||T1||/||T2|| : 12.9881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.980348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027527 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.025203 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017839 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.017097 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.015688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015353 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667923208 7.2597883452 2 0.3882747382 10.5654930793 3 0.5597863514 15.2325614828 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.052417140274670 @@ 3 2 -123.930934722894079 @@ 3 3 -123.759423109687958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8265 % Double Excitation Contribution : 3.1735 % ||T1||/||T2|| : 5.5237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.944373 | | 3 1 | 2 3 | 64 | | -0.259497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.075252 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056631 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.055174 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.035758 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.037314 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.035758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2995 % Double Excitation Contribution : 2.7005 % ||T1||/||T2|| : 6.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.257818 | | 3 1 | 2 3 | 64 | | 0.928056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070441 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.062952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3095 % Double Excitation Contribution : 3.6905 % ||T1||/||T2|| : 5.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.967692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.063402 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.067277 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059638 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.039554 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.049573 | | 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.038676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.038421 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1768256869 4.8116717034 2 0.3523589588 9.5881750075 3 0.5548190726 15.0973949524 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.142383774201903 @@ 3 2 -123.966850502272109 @@ 3 3 -123.764390388430840 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 : 99.6861 % Double Excitation Contribution (+/-): 0.0576 % / 0.2562 % ||T1||/||T2|| : 17.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.786189 | | 3 1 | 2 3 | 64 | | -0.599057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.016725 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.014600 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.012363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199686 Printed all double excitations greater than 0.011205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4020 % Double Excitation Contribution (+/-): 0.0804 % / 0.5176 % ||T1||/||T2|| : 12.8923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.604003 | | 3 1 | 2 3 | 64 | | 0.765688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019371 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019792 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016546 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027330 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.019892 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4107 % Double Excitation Contribution (+/-): 0.0901 % / 0.4992 % ||T1||/||T2|| : 12.9881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.980348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027527 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.025203 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017839 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.017097 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.015688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015353 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4863084239 13.2331253662 2 0.6499617155 17.6863579612 3 0.6513571343 17.7243292382 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.832901037202944 @@ 4 2 -123.669247745600089 @@ 4 3 -123.667852326804692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9018 % Double Excitation Contribution : 4.0982 % ||T1||/||T2|| : 4.8375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.976166 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.091134 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.052019 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.052017 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.045835 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.073714 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.049296 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.060991 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6524 % Double Excitation Contribution : 4.3476 % ||T1||/||T2|| : 4.6905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.573788 | | 2 3 | 2 1 | 81 | | 0.356784 | | 3 2 | 1 1 | 49 | | 0.573697 | | 3 2 | 2 1 | 50 | | -0.356739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.011830 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.011834 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.008852 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016178 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014767 | | 4 2 2 1 | 10 2 1 3 | 103 64 | 10435 | -0.008575 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.008852 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.016179 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.014769 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008576 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.016177 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.014766 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008575 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.008853 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.016179 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014768 | | 3 1 1 2 | 2 26 3 1 | 64 119 | 19416 | -0.008576 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | -0.008853 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010942 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.009744 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.016866 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.009098 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.008732 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.008615 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.019637 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.008790 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.011456 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.014811 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.010359 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.011672 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010945 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.009746 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.016870 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.009099 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008733 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.008616 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.019639 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.008791 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.011458 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.008732 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.014430 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014511 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.013418 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.018202 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.011072 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.013655 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.035380 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.030152 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.030812 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.025319 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | 0.013558 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012727 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.008964 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.017883 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.021647 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.014738 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014731 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.014432 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014514 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.013421 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.018206 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.011074 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.013657 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.035386 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.029081 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.027934 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.022036 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | -0.012908 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.010781 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.008733 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.035381 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.029077 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.027929 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.022031 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | 0.012906 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.010779 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018959 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.021647 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013258 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012886 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035386 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.030157 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.030817 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.025324 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | -0.013560 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.012729 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.014814 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.010360 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.011673 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.008965 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018961 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.021650 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.013259 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012887 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.017885 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.021650 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.014739 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.008340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0867 % Double Excitation Contribution : 4.9133 % ||T1||/||T2|| : 4.3992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.576718 | | 2 3 | 2 1 | 81 | | -0.351001 | | 3 2 | 1 1 | 49 | | 0.576856 | | 3 2 | 2 1 | 50 | | -0.351099 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.009193 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.038664 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.027778 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027779 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.018484 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.008886 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.016157 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014747 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.012426 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.012538 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.012430 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.012542 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016153 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.014743 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.008884 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.011061 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.009835 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.017247 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.009135 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.019995 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.011614 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.014715 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.010273 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.011562 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011059 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.009833 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.017244 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.009132 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.019989 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.011611 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.014604 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014674 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.013580 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.018392 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.011189 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.013797 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.041110 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.033336 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031936 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.025957 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | 0.013833 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012885 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.021991 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.023791 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.015214 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014880 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.014600 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.014671 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.013577 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.018389 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | -0.011187 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.013793 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.036724 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.030146 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.028221 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.021808 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.012679 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | -0.010796 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.036733 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.030153 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028227 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.021812 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | 0.012682 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.010798 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.019950 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.023642 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013077 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.013059 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.041101 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.033328 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.031929 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025952 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.013830 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.012882 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.014712 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.010270 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.011559 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.019944 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.023635 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013073 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | 0.013055 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.021985 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.023785 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015209 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.014876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195025 Printed all double excitations greater than 0.008866 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4740548822 12.8996895359 2 0.6347766439 17.2731511456 3 0.6489942786 17.6600326659 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.845154578871728 @@ 4 2 -123.684432817130102 @@ 4 3 -123.670215182430624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5151 % Double Excitation Contribution (+/-): 0.0677 % / 0.4172 % ||T1||/||T2|| : 14.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.989044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027396 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.022174 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018106 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017927 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6326 % Double Excitation Contribution (+/-): 0.3696 % / 0.9977 % ||T1||/||T2|| : 8.4932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.564533 | | 2 3 | 2 1 | 81 | | -0.376264 | | 3 2 | 1 1 | 49 | | 0.564463 | | 3 2 | 2 1 | 50 | | -0.376212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006409 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006418 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005944 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006268 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008553 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007845 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008553 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007845 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005944 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006269 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004681 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005295 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.004737 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007235 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.007787 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.007493 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008539 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.009254 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005306 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.004829 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005506 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.007119 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007409 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007657 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.005195 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005268 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.005935 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005895 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004681 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005295 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.004738 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.007236 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.007788 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.007493 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.008540 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.009254 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005306 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.004830 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.005507 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006435 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006929 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006064 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006977 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005984 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.006453 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008115 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.008796 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005234 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005356 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006045 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006616 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.016596 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.014158 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014845 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.012458 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.006741 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006219 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.004683 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008772 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010025 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007694 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007493 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006436 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006930 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006065 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006979 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005985 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.006454 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008116 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008797 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.005235 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.005356 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006046 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.006617 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.014469 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.012632 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013039 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010442 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.006182 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005195 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.014468 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.012630 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.011527 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013037 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009658 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010441 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.007130 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006182 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.004849 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005195 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007670 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009909 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005611 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006552 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006515 | | 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | -0.005083 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.016598 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.014160 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014847 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.012459 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.006741 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006220 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007120 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007409 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007657 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.005196 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005268 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.005936 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.005896 | | 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.004849 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.004684 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007671 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009911 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006553 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006517 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.011529 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005612 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008774 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010027 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007695 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007495 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009660 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.007131 | | 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | 0.005084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.004677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3922 % Double Excitation Contribution (+/-): 0.4086 % / 1.1992 % ||T1||/||T2|| : 7.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.582186 | | 2 3 | 2 1 | 81 | | 0.361105 | | 3 2 | 1 1 | 49 | | 0.582252 | | 3 2 | 2 1 | 50 | | -0.361139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.019802 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.013884 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.013894 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.009082 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006346 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006486 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006345 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.006486 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006345 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.006485 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006345 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006486 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005551 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.007756 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.008552 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.007855 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.009095 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.009958 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005476 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.005119 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005811 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.007275 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007503 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007698 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.005244 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005194 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.005911 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005803 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005550 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.007752 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008545 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.007854 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.009096 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.009959 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.005475 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | 0.005117 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | -0.005810 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006791 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007318 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006413 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007360 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.006290 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.006806 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008536 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.009233 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005478 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005616 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006335 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006927 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.020146 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.016337 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016036 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013264 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.007125 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006524 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010640 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011031 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007804 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007455 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006791 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.007318 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006412 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007359 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.006289 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.006805 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.008534 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.009231 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005477 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005615 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.006335 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.006927 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015733 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013689 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013752 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010748 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006296 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005401 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.015733 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.005147 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.013689 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012734 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013754 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010414 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010750 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.007797 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006298 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.005077 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005401 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007993 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010880 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005780 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006351 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006513 | | 2 1 3 1 | 27 48 1 2 | 106 103 | (+) 38222 | -0.005376 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.020146 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.016336 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016034 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.013261 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.007124 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006524 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.007274 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007501 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007698 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005243 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005193 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005911 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.005803 | | 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | -0.005076 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.005148 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.007992 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010879 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006351 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.006512 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012732 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.005780 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.010640 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.011031 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007803 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007455 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010412 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.007796 | | 2 2 3 2 | 23 12 1 1 | 102 177 | (+) 46358 | -0.005376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.005072 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.3192094610629823 Iter. 1: Coupled cluster CCSD energy : -124.3196033785078924 Iter. 2: Coupled cluster CCSD energy : -124.3263228699318859 Iter. 3: Coupled cluster CCSD energy : -124.3261874328672860 Iter. 4: Coupled cluster CCSD energy : -124.3259528623866856 Iter. 5: Coupled cluster CCSD energy : -124.3259817311235480 Iter. 6: Coupled cluster CCSD energy : -124.3259767808665970 Iter. 7: Coupled cluster CCSD energy : -124.3259769462206634 Iter. 8: Coupled cluster CCSD energy : -124.3259772478903500 Iter. 9: Coupled cluster CCSD energy : -124.3259773009258424 Iter. 10: Coupled cluster CCSD energy : -124.3259772913297496 CCSD energy converged to within 0.10D-07 is -124.325977291330 Final 2-norm of the CC vector function: 1.23866661D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9761625194 Total RSTAR energy: -124.3192094611 Total CCSD energy: -124.3259772913 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2950665935 8.0291704439 2 0.3439584773 9.3595862788 3 0.4942808565 13.4500662951 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.030910697804799 @@ 1 2 -123.982018814003965 @@ 1 3 -123.831696434784902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5595 % Double Excitation Contribution : 4.4405 % ||T1||/||T2|| : 4.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.953997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092150 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057119 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.070607 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.068266 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049774 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.043264 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.043264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3213 % Double Excitation Contribution : 4.6787 % ||T1||/||T2|| : 4.5137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.953521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.089925 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.096995 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058112 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.069509 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.045396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8688 % Double Excitation Contribution : 6.1312 % ||T1||/||T2|| : 3.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.956264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053528 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.089334 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050536 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.058831 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.059970 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.080941 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.059970 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.080941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049523 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2694671433 7.3325739679 2 0.3144932419 8.5577964376 3 0.4607776817 12.5383985328 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.056510148044069 @@ 1 2 -124.011484049398334 @@ 1 3 -123.865199609604019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.1108 % / 0.7404 % ||T1||/||T2|| : 10.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.950930 | | 1 1 | 3 3 | 113 | | -0.207742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.031281 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.026957 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023958 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.018716 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.026875 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020166 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2177 % Double Excitation Contribution (+/-): 0.0550 % / 0.7273 % ||T1||/||T2|| : 11.2618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.967594 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041461 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026284 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022977 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028159 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9530 % Double Excitation Contribution (+/-): 0.1125 % / 0.9345 % ||T1||/||T2|| : 9.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.225762 | | 1 1 | 3 3 | 113 | | 0.943122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050792 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027306 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020465 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654079759 7.2221184036 2 0.3880251436 10.5587012660 3 0.5513637377 15.0033705047 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.060569315465756 @@ 2 2 -123.937952147716160 @@ 2 3 -123.774613553675948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6555 % Double Excitation Contribution : 5.3445 % ||T1||/||T2|| : 4.2084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.932395 | | 2 1 | 2 3 | 64 | | -0.260966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.094349 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071109 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076928 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053777 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0722 % Double Excitation Contribution : 4.9278 % ||T1||/||T2|| : 4.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.252441 | | 2 1 | 2 3 | 64 | | 0.915897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079818 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.096019 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.053181 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.047828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.044397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6360 % Double Excitation Contribution : 12.3640 % ||T1||/||T2|| : 2.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.915978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.072668 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.160106 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.072377 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.081568 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.080413 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.170411 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.076759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.187228 Printed all double excitations greater than 0.070325 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1797330471 4.8907850002 2 0.3526366180 9.5957304982 3 0.5532459916 15.0545892406 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.146244244218536 @@ 2 2 -123.973340673356745 @@ 2 3 -123.772731299711069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0607 % / 0.4804 % ||T1||/||T2|| : 13.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.787155 | | 2 1 | 2 3 | 64 | | -0.596000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024723 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020335 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016221 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.017945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9275 % Double Excitation Contribution (+/-): 0.0873 % / 0.9852 % ||T1||/||T2|| : 9.6040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.598146 | | 2 1 | 2 3 | 64 | | 0.767057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021688 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.024706 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022346 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022645 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.041700 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028599 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6431 % Double Excitation Contribution (+/-): 0.0970 % / 1.2600 % ||T1||/||T2|| : 8.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.978096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039052 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.037575 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027808 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027015 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.023508 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025201 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.030457 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023298 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654079759 7.2221184036 2 0.3880251436 10.5587012660 3 0.5513637377 15.0033705047 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.060569315465727 @@ 3 2 -123.937952147715990 @@ 3 3 -123.774613553675877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6555 % Double Excitation Contribution : 5.3445 % ||T1||/||T2|| : 4.2084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.932395 | | 3 1 | 2 3 | 64 | | -0.260966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.094349 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071109 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076928 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053777 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0722 % Double Excitation Contribution : 4.9278 % ||T1||/||T2|| : 4.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.252441 | | 3 1 | 2 3 | 64 | | 0.915897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079818 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.096019 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.053181 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.047828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.044397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6360 % Double Excitation Contribution : 12.3640 % ||T1||/||T2|| : 2.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.915978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.072668 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.160106 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.072377 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.081568 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.080413 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.170411 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.076759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.187228 Printed all double excitations greater than 0.070325 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1797330471 4.8907850002 2 0.3526366180 9.5957304982 3 0.5532459916 15.0545892406 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.146244244218536 @@ 3 2 -123.973340673356546 @@ 3 3 -123.772731299710983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0607 % / 0.4804 % ||T1||/||T2|| : 13.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.787155 | | 3 1 | 2 3 | 64 | | -0.596000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024723 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020335 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016221 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.017945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9275 % Double Excitation Contribution (+/-): 0.0873 % / 0.9852 % ||T1||/||T2|| : 9.6040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.598146 | | 3 1 | 2 3 | 64 | | 0.767057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021688 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.024706 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022346 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022645 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.041700 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028599 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6431 % Double Excitation Contribution (+/-): 0.0970 % / 1.2600 % ||T1||/||T2|| : 8.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.978096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039052 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.037575 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027808 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027015 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.023508 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025201 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.030457 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023298 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4627814016 12.5929225254 2 0.5744053997 15.6303660223 3 0.6482240806 17.6390745125 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.863195889685244 @@ 4 2 -123.751571891674914 @@ 4 3 -123.677753210687314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9479 % Double Excitation Contribution : 27.0521 % ||T1||/||T2|| : 1.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.845862 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.277906 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.247940 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.247940 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.190176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.170819 Printed all double excitations greater than 0.104023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2837 % Double Excitation Contribution : 67.7163 % ||T1||/||T2|| : 0.6905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.177469 | | 3 2 | 1 1 | 49 | | 0.177469 | | 4 1 | 1 3 | 33 | | 0.479505 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.478248 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.404472 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.404472 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.222280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.113637 Printed all double excitations greater than 0.164580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3755 % Double Excitation Contribution : 16.6245 % ||T1||/||T2|| : 2.2395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.540664 | | 2 3 | 2 1 | 81 | | 0.322219 | | 3 2 | 1 1 | 49 | | 0.540664 | | 3 2 | 2 1 | 50 | | -0.322219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.230616 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.230616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.182620 Printed all double excitations greater than 0.081546 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4729415996 12.8693955752 2 0.5275999619 14.3567252725 3 0.6328022073 17.2194239919 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.853035691744026 @@ 4 2 -123.798377329426899 @@ 4 3 -123.693175084024617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9186 % Double Excitation Contribution (+/-): 0.0783 % / 1.0032 % ||T1||/||T2|| : 9.5641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.986672 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.021395 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.021395 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041639 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.034231 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031012 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027911 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2211 % Double Excitation Contribution (+/-): 0.4307 % / 82.3482 % ||T1||/||T2|| : 0.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.238175 | | 2 3 | 2 1 | 81 | | -0.162700 | | 3 2 | 1 1 | 49 | | -0.238175 | | 3 2 | 2 1 | 50 | | 0.162700 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.516576 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.454772 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.454772 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.313000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.082997 Printed all double excitations greater than 0.181966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2071 % Double Excitation Contribution (+/-): 0.3562 % / 2.4367 % ||T1||/||T2|| : 5.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.558867 | | 2 3 | 2 1 | 81 | | -0.373105 | | 3 2 | 1 1 | 49 | | 0.558867 | | 3 2 | 2 1 | 50 | | -0.373105 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.073351 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.073351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.033424 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.3259772913297496 Iter. 1: Coupled cluster CC3 energy : -124.3364499003143919 Iter. 2: Coupled cluster CC3 energy : -124.3363782681453813 Iter. 3: Coupled cluster CC3 energy : -124.3367257991320400 Iter. 4: Coupled cluster CC3 energy : -124.3367947635505573 Iter. 5: Coupled cluster CC3 energy : -124.3367819872581208 Iter. 6: Coupled cluster CC3 energy : -124.3367829786511578 Iter. 7: Coupled cluster CC3 energy : -124.3367832566164850 Iter. 8: Coupled cluster CC3 energy : -124.3367831297662036 Iter. 9: Coupled cluster CC3 energy : -124.3367831338449179 CC3 energy converged to within 0.10D-07 is -124.336783133845 Final 2-norm of the CC vector function: 5.51136394D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9761625194 Total RSTAR energy: -124.3259772913 Total CC3 energy: -124.3367831338 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.494281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2916182099 7.9353351524 2 0.3421815441 9.3112334673 3 0.4899370689 13.3318658218 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.045164923939325 @@ 1 2 -123.994601589697893 @@ 1 3 -123.846846064897974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7770 % Double Excitation Contribution : 5.2230 % ||T1||/||T2|| : 4.2598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.949164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102272 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057754 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072923 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075437 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049690 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.051417 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.051417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7928 % Double Excitation Contribution : 5.2072 % ||T1||/||T2|| : 4.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.951398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094928 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.099871 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059900 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.070731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9953 % Double Excitation Contribution : 10.0047 % ||T1||/||T2|| : 2.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.936229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.091045 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095664 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.132671 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.095664 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.132671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189732 Printed all double excitations greater than 0.063261 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= 0.489937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291625 7.935521 2 0.342185 9.311335 3 0.489945 13.332094 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.846837677352141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7770 % Double Excitation Contribution : 5.2230 % ||T1||/||T2|| : 4.2598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.949166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102272 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057756 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072924 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075437 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049690 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.051417 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.051417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7928 % Double Excitation Contribution : 5.2072 % ||T1||/||T2|| : 4.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.951398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094929 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.099871 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059900 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.070731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9953 % Double Excitation Contribution : 10.0047 % ||T1||/||T2|| : 2.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.936229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.091045 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095664 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.132671 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.095664 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.132671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189732 Printed all double excitations greater than 0.063261 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= 0.342185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291935 7.943947 2 0.342347 9.315744 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= 0.342347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291934 7.943941 2 0.342347 9.315740 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.994435964268135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8242 % Double Excitation Contribution : 5.1758 % ||T1||/||T2|| : 4.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.949480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101580 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057677 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072783 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075014 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049710 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.050972 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.050972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8208 % Double Excitation Contribution : 5.1792 % ||T1||/||T2|| : 4.2788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.951512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094581 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.099673 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059803 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.070668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045516 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292033 7.946626 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.044749979963427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8384 % Double Excitation Contribution : 5.1616 % ||T1||/||T2|| : 4.2865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.949558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101366 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057644 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072755 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074888 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049720 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.050838 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.050838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194770 Printed all double excitations greater than 0.045438 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.460778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667484004 7.2585932112 2 0.3136827214 8.5357410525 3 0.4584645520 12.4754550712 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.070034733425516 @@ 1 2 -124.023100412428633 @@ 1 3 -123.878318581842095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9887 % Double Excitation Contribution (+/-): 0.1400 % / 0.8713 % ||T1||/||T2|| : 9.8938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952224 | | 1 1 | 3 3 | 113 | | -0.204035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.033684 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028811 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024959 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027459 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023930 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1112 % Double Excitation Contribution (+/-): 0.0680 % / 0.8208 % ||T1||/||T2|| : 10.5599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044108 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026796 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024620 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028574 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7559 % Double Excitation Contribution (+/-): 0.1391 % / 1.1050 % ||T1||/||T2|| : 8.9096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.216719 | | 1 1 | 3 3 | 113 | | 0.944966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055430 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.028344 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022308 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= 0.458465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266751 7.258661 2 0.313684 8.535766 3 0.458466 12.475502 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 -123.878316842755893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9887 % Double Excitation Contribution (+/-): 0.1400 % / 0.8713 % ||T1||/||T2|| : 9.8938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952223 | | 1 1 | 3 3 | 113 | | -0.204037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.033683 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028811 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024959 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027459 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023930 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1112 % Double Excitation Contribution (+/-): 0.0680 % / 0.8208 % ||T1||/||T2|| : 10.5599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044109 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026797 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024620 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028574 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7559 % Double Excitation Contribution (+/-): 0.1391 % / 1.1050 % ||T1||/||T2|| : 8.9096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.216723 | | 1 1 | 3 3 | 113 | | 0.944965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055431 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.028344 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022308 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= 0.313684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267009 7.265676 2 0.313808 8.539143 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= 0.313808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267009 7.265673 2 0.313808 8.539141 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 -124.022975449355258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9970 % Double Excitation Contribution (+/-): 0.1386 % / 0.8644 % ||T1||/||T2|| : 9.9348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952175 | | 1 1 | 3 3 | 113 | | -0.204141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.033508 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028706 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024905 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027435 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023740 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1165 % Double Excitation Contribution (+/-): 0.0674 % / 0.8162 % ||T1||/||T2|| : 10.5916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043947 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026770 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024538 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028539 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018799 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267082 7.267678 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.069700878858285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9988 % Double Excitation Contribution (+/-): 0.1383 % / 0.8629 % ||T1||/||T2|| : 9.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.952171 | | 1 1 | 3 3 | 113 | | -0.204196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.033478 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028680 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024893 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027434 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023703 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020012 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.551364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632133798 7.1624004057 2 0.3860743247 10.5056167831 3 0.5453324671 14.8392512837 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.073569754090855 @@ 2 2 -123.950708809140835 @@ 2 3 -123.791450666772647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9364 % Double Excitation Contribution : 6.0636 % ||T1||/||T2|| : 3.9360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.930009 | | 2 1 | 2 3 | 64 | | -0.255561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.104464 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073651 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080915 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057657 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193842 Printed all double excitations greater than 0.049249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2701 % Double Excitation Contribution : 5.7299 % ||T1||/||T2|| : 4.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.246490 | | 2 1 | 2 3 | 64 | | 0.913460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090428 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.104493 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055413 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.050671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194186 Printed all double excitations greater than 0.047874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5596 % Double Excitation Contribution : 19.4404 % ||T1||/||T2|| : 2.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.877178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.138600 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.199874 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.093224 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.091431 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.089326 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.132022 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.209137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.179510 Printed all double excitations greater than 0.088183 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= 0.545332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263223 7.162656 2 0.386083 10.505859 3 0.545351 14.839751 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.791432303075837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9365 % Double Excitation Contribution : 6.0635 % ||T1||/||T2|| : 3.9360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.930009 | | 2 1 | 2 3 | 64 | | -0.255567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.104461 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073654 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080913 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057657 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193842 Printed all double excitations greater than 0.049248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2702 % Double Excitation Contribution : 5.7298 % ||T1||/||T2|| : 4.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.246481 | | 2 1 | 2 3 | 64 | | 0.913463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090427 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.104492 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055413 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.050672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194186 Printed all double excitations greater than 0.047874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5596 % Double Excitation Contribution : 19.4404 % ||T1||/||T2|| : 2.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.877179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.138602 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.199872 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.093225 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.091430 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.089326 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.132022 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.209137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.179510 Printed all double excitations greater than 0.088183 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= 0.386083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263486 7.169822 2 0.386333 10.512664 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= 0.386333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263486 7.169813 2 0.386333 10.512655 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.950450157496974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9785 % Double Excitation Contribution : 6.0215 % ||T1||/||T2|| : 3.9506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.930199 | | 2 1 | 2 3 | 64 | | -0.255734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103808 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073494 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080716 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057441 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3179 % Double Excitation Contribution : 5.6821 % ||T1||/||T2|| : 4.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.246562 | | 2 1 | 2 3 | 64 | | 0.913681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089604 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.103989 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055303 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.050521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047674 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263670 7.174820 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263670 7.174814 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 -124.073113570221238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0065 % Double Excitation Contribution : 5.9935 % ||T1||/||T2|| : 3.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.930344 | | 2 1 | 2 3 | 64 | | -0.255792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103375 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073404 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080578 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057300 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.193914 Printed all double excitations greater than 0.048963 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.553246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1795169744 4.8849053625 2 0.3508818235 9.5479801117 3 0.5508853713 14.9903534944 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.157266159448852 @@ 2 2 -123.985901310337979 @@ 2 3 -123.785897762533438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3741 % Double Excitation Contribution (+/-): 0.0712 % / 0.5547 % ||T1||/||T2|| : 12.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.790036 | | 2 1 | 2 3 | 64 | | -0.591671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027522 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021039 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017228 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7571 % Double Excitation Contribution (+/-): 0.1103 % / 1.1326 % ||T1||/||T2|| : 8.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.593969 | | 2 1 | 2 3 | 64 | | 0.769261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023044 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025627 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023389 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022718 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.022755 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045938 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029533 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0387 % Double Excitation Contribution (+/-): 0.1243 % / 1.8370 % ||T1||/||T2|| : 7.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.975876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.038009 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041084 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.041187 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028887 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046717 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.038507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028010 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= 0.550885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179519 4.884954 2 0.350883 9.548023 3 0.550887 14.990400 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 -123.785896038469730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3741 % Double Excitation Contribution (+/-): 0.0712 % / 0.5547 % ||T1||/||T2|| : 12.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.790035 | | 2 1 | 2 3 | 64 | | -0.591672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027522 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021039 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017228 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7571 % Double Excitation Contribution (+/-): 0.1103 % / 1.1326 % ||T1||/||T2|| : 8.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.593968 | | 2 1 | 2 3 | 64 | | 0.769262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023043 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025627 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023389 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022718 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.022755 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045938 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029533 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0387 % Double Excitation Contribution (+/-): 0.1243 % / 1.8370 % ||T1||/||T2|| : 7.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.975877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.038008 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041084 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.041187 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028887 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046717 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.038507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028010 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= 0.350883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179730 4.890689 2 0.351153 9.555356 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= 0.351153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179729 4.890684 2 0.351153 9.555352 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.985630397946480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3791 % Double Excitation Contribution (+/-): 0.0706 % / 0.5502 % ||T1||/||T2|| : 12.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.789895 | | 2 1 | 2 3 | 64 | | -0.591909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027324 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020971 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017180 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7693 % Double Excitation Contribution (+/-): 0.1088 % / 1.1219 % ||T1||/||T2|| : 8.9586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.594164 | | 2 1 | 2 3 | 64 | | 0.769192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022820 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025493 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023286 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022710 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.022501 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045695 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029478 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022187 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179890 4.895061 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179890 4.895058 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 -124.156893053224195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3829 % Double Excitation Contribution (+/-): 0.0702 % / 0.5469 % ||T1||/||T2|| : 12.6905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.789849 | | 2 1 | 2 3 | 64 | | -0.592018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027180 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020924 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017143 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015711 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.551364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632133798 7.1624004057 2 0.3860743247 10.5056167831 3 0.5453324671 14.8392512837 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.073569754090840 @@ 3 2 -123.950708809140849 @@ 3 3 -123.791450666772690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9364 % Double Excitation Contribution : 6.0636 % ||T1||/||T2|| : 3.9360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.930009 | | 3 1 | 2 3 | 64 | | -0.255561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.104464 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073651 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080915 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057657 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193842 Printed all double excitations greater than 0.049249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2701 % Double Excitation Contribution : 5.7299 % ||T1||/||T2|| : 4.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.246490 | | 3 1 | 2 3 | 64 | | 0.913460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090428 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.104493 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055413 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.050671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194186 Printed all double excitations greater than 0.047874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5596 % Double Excitation Contribution : 19.4404 % ||T1||/||T2|| : 2.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.877178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.138600 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.199874 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.093224 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.091431 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.089326 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.132022 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.209137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.179510 Printed all double excitations greater than 0.088183 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= 0.545332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263223 7.162656 2 0.386083 10.505859 3 0.545351 14.839751 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.791432303075879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9365 % Double Excitation Contribution : 6.0635 % ||T1||/||T2|| : 3.9360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.930009 | | 3 1 | 2 3 | 64 | | -0.255567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.104461 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073654 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080913 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057657 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193842 Printed all double excitations greater than 0.049248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2702 % Double Excitation Contribution : 5.7298 % ||T1||/||T2|| : 4.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.246481 | | 3 1 | 2 3 | 64 | | 0.913463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.090427 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.104492 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055413 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.050672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194186 Printed all double excitations greater than 0.047874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5596 % Double Excitation Contribution : 19.4404 % ||T1||/||T2|| : 2.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.877179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.138602 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.199872 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.093225 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.091430 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.089326 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.132022 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.209137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.179510 Printed all double excitations greater than 0.088183 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= 0.386083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263486 7.169822 2 0.386333 10.512664 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= 0.386333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263486 7.169813 2 0.386333 10.512655 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.950450157496988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9785 % Double Excitation Contribution : 6.0215 % ||T1||/||T2|| : 3.9506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.930199 | | 3 1 | 2 3 | 64 | | -0.255734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103808 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073494 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080716 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057441 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193885 Printed all double excitations greater than 0.049078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3179 % Double Excitation Contribution : 5.6821 % ||T1||/||T2|| : 4.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.246562 | | 3 1 | 2 3 | 64 | | 0.913681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089604 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.103989 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.055303 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.050521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047674 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263670 7.174820 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263670 7.174814 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 -124.073113570221238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0065 % Double Excitation Contribution : 5.9935 % ||T1||/||T2|| : 3.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.930344 | | 3 1 | 2 3 | 64 | | -0.255792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103375 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.073404 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080578 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057300 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.193914 Printed all double excitations greater than 0.048963 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.553246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1795169744 4.8849053625 2 0.3508818235 9.5479801117 3 0.5508853713 14.9903534944 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.157266159448866 @@ 3 2 -123.985901310337965 @@ 3 3 -123.785897762533494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3741 % Double Excitation Contribution (+/-): 0.0712 % / 0.5547 % ||T1||/||T2|| : 12.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.790036 | | 3 1 | 2 3 | 64 | | -0.591671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027522 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021039 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017228 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7571 % Double Excitation Contribution (+/-): 0.1103 % / 1.1326 % ||T1||/||T2|| : 8.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.593969 | | 3 1 | 2 3 | 64 | | 0.769261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023044 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025627 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023389 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022718 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022755 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045938 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029533 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0387 % Double Excitation Contribution (+/-): 0.1243 % / 1.8370 % ||T1||/||T2|| : 7.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.975876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.038009 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041084 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.041187 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028887 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046717 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.038507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028010 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= 0.550885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179519 4.884954 2 0.350883 9.548023 3 0.550887 14.990400 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 -123.785896038469801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3741 % Double Excitation Contribution (+/-): 0.0712 % / 0.5547 % ||T1||/||T2|| : 12.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.790035 | | 3 1 | 2 3 | 64 | | -0.591672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027522 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021039 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017228 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7571 % Double Excitation Contribution (+/-): 0.1103 % / 1.1326 % ||T1||/||T2|| : 8.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.593968 | | 3 1 | 2 3 | 64 | | 0.769262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023043 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025627 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023389 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022718 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022755 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045938 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029533 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0387 % Double Excitation Contribution (+/-): 0.1243 % / 1.8370 % ||T1||/||T2|| : 7.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.975877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.038008 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.041084 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.041187 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028887 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046717 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.038507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028010 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= 0.350883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179730 4.890689 2 0.351153 9.555356 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= 0.351153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179729 4.890684 2 0.351153 9.555352 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.985630397946480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3791 % Double Excitation Contribution (+/-): 0.0706 % / 0.5502 % ||T1||/||T2|| : 12.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.789895 | | 3 1 | 2 3 | 64 | | -0.591909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027324 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020971 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017180 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7693 % Double Excitation Contribution (+/-): 0.1088 % / 1.1219 % ||T1||/||T2|| : 8.9586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.594164 | | 3 1 | 2 3 | 64 | | 0.769192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022820 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025493 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023286 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022710 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022501 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045695 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029478 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022187 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179890 4.895061 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179890 4.895058 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 -124.156893053224195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3829 % Double Excitation Contribution (+/-): 0.0702 % / 0.5469 % ||T1||/||T2|| : 12.6905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.789849 | | 3 1 | 2 3 | 64 | | -0.592018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027180 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020924 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.017143 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015711 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.648224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4493609612 12.2277337632 2 0.5481441119 14.9157600302 3 0.6333864039 17.2353207905 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.887422172679805 @@ 4 2 -123.788639021986413 @@ 4 3 -123.703396729924179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7845 % Double Excitation Contribution : 42.2155 % ||T1||/||T2|| : 1.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.749072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.362797 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.316071 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.316071 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.232522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.152032 Printed all double excitations greater than 0.129947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4056 % Double Excitation Contribution : 58.5944 % ||T1||/||T2|| : 0.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.606444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.447501 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.366953 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.366953 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.190898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.128694 Printed all double excitations greater than 0.153094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8371 % Double Excitation Contribution : 74.1629 % ||T1||/||T2|| : 0.5902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.325797 | | 2 3 | 2 1 | 81 | | 0.134347 | | 3 2 | 1 1 | 49 | | 0.325797 | | 3 2 | 2 1 | 50 | | -0.134347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.560973 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.560973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.101660 Printed all double excitations greater than 0.172236 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= 0.633386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449442 12.229948 2 0.548262 14.918964 3 0.633517 17.238870 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= 0.633517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449442 12.229930 2 0.548261 14.918937 3 0.633516 17.238840 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 -123.703267388207721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8614 % Double Excitation Contribution : 42.1386 % ||T1||/||T2|| : 1.1718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.749598 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.362359 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.315780 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.315780 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.232372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.152133 Printed all double excitations greater than 0.129828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3480 % Double Excitation Contribution : 58.6520 % ||T1||/||T2|| : 0.8396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.605910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.447670 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.367211 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.367211 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.191106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.128605 Printed all double excitations greater than 0.153169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1108 % Double Excitation Contribution : 73.8892 % ||T1||/||T2|| : 0.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.327354 | | 2 3 | 2 1 | 81 | | 0.135418 | | 3 2 | 1 1 | 49 | | 0.327354 | | 3 2 | 2 1 | 50 | | -0.135418 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.559830 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.559830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.102197 Printed all double excitations greater than 0.171918 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= 0.548261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449889 12.242096 2 0.548911 14.936639 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= 0.548911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449886 12.242008 2 0.548907 14.936511 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 -123.787876429390082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2917 % Double Excitation Contribution : 41.7083 % ||T1||/||T2|| : 1.1822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.752512 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.359884 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.314135 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.314135 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.231604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.152698 Printed all double excitations greater than 0.129164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0562 % Double Excitation Contribution : 58.9438 % ||T1||/||T2|| : 0.8346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.602936 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.448261 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.368555 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.368555 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.192641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.128150 Printed all double excitations greater than 0.153550 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450368 12.255147 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450366 12.255087 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 -123.886416968025245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7604 % Double Excitation Contribution : 41.2396 % ||T1||/||T2|| : 1.1937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.755670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.357235 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.312312 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.312312 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.230707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.153311 Printed all double excitations greater than 0.128436 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.632802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4712988135 12.8246930929 2 0.4883365972 13.2883147713 3 0.6271955304 17.0668585528 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.865484320306535 @@ 4 2 -123.848446536605010 @@ 4 3 -123.709587603432624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7334 % Double Excitation Contribution (+/-): 0.0977 % / 1.1689 % ||T1||/||T2|| : 8.8289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.985890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025200 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025200 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045313 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035289 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032192 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029584 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3437 % Double Excitation Contribution (+/-): 0.5584 % / 89.0979 % ||T1||/||T2|| : 0.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.184115 | | 2 3 | 2 1 | 81 | | -0.126359 | | 3 2 | 1 1 | 49 | | -0.184115 | | 3 2 | 2 1 | 50 | | 0.126359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.540448 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468865 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.468865 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.327365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.064323 Printed all double excitations greater than 0.189374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0560 % Double Excitation Contribution (+/-): 0.5119 % / 8.4322 % ||T1||/||T2|| : 3.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.554439 | | 2 3 | 2 1 | 81 | | -0.342948 | | 3 2 | 1 1 | 49 | | 0.554439 | | 3 2 | 2 1 | 50 | | -0.342948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.172873 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.172873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.190847 Printed all double excitations greater than 0.059813 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= 0.627196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471302 12.824787 2 0.488404 13.290162 3 0.627209 17.067227 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.709574079490665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7334 % Double Excitation Contribution (+/-): 0.0977 % / 1.1689 % ||T1||/||T2|| : 8.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.985889 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025198 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025198 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045313 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035289 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032192 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029584 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3465 % Double Excitation Contribution (+/-): 0.5581 % / 89.0954 % ||T1||/||T2|| : 0.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.184139 | | 2 3 | 2 1 | 81 | | -0.126376 | | 3 2 | 1 1 | 49 | | -0.184139 | | 3 2 | 2 1 | 50 | | 0.126376 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.540411 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468874 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.468874 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.327375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.064332 Printed all double excitations greater than 0.189371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0590 % Double Excitation Contribution (+/-): 0.5116 % / 8.4294 % ||T1||/||T2|| : 3.1913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.554458 | | 2 3 | 2 1 | 81 | | -0.342938 | | 3 2 | 1 1 | 49 | | 0.554458 | | 3 2 | 2 1 | 50 | | -0.342938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.172847 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.172847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.190850 Printed all double excitations greater than 0.059803 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= 0.488404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471473 12.829430 2 0.489993 13.333391 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= 0.489993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471472 12.829406 2 0.489977 13.332965 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.846805665573470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7418 % Double Excitation Contribution (+/-): 0.0968 % / 1.1614 % ||T1||/||T2|| : 8.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.985928 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025095 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025095 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045108 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035218 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032137 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029501 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4933 % Double Excitation Contribution (+/-): 0.5512 % / 88.9555 % ||T1||/||T2|| : 0.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.185363 | | 2 3 | 2 1 | 81 | | -0.127413 | | 3 2 | 1 1 | 49 | | -0.185363 | | 3 2 | 2 1 | 50 | | 0.127413 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.539050 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.468848 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.468848 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.327827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.064787 Printed all double excitations greater than 0.189216 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471482 12.829684 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 -123.865300890895000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7418 % Double Excitation Contribution (+/-): 0.0968 % / 1.1614 % ||T1||/||T2|| : 8.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.985928 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025095 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025095 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045108 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.035218 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032137 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029501 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022434 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.9761625194 Total MP2 energy: -124.3166151101 Total CC2 energy: -124.3192094611 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2949751 | 8.02668 | 64739.555 | 97.26 | | ^1A1 | 2 | 0.3460717 | 9.41709 | 75953.966 | 97.58 | | ^1A1 | 3 | 0.4962134 | 13.50265 | 108906.243 | 97.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2671772 | 7.27026 | 58638.608 | 99.47 | | ^3A1 | 2 | 0.3123442 | 8.49932 | 68551.626 | 99.56 | | ^3A1 | 3 | 0.4598378 | 12.51282 | 100922.739 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2667923 | 7.25979 | 58554.146 | 96.83 | | ^1B1 | 2 | 0.3882747 | 10.56549 | 85216.454 | 97.30 | | ^1B1 | 3 | 0.5597864 | 15.23256 | 122858.902 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1768257 | 4.81167 | 38808.752 | 99.69 | | ^3B1 | 2 | 0.3523590 | 9.58818 | 77333.852 | 99.40 | | ^3B1 | 3 | 0.5548191 | 15.09739 | 121768.710 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2667923 | 7.25979 | 58554.146 | 96.83 | | ^1B2 | 2 | 0.3882747 | 10.56549 | 85216.454 | 97.30 | | ^1B2 | 3 | 0.5597864 | 15.23256 | 122858.902 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1768257 | 4.81167 | 38808.752 | 99.69 | | ^3B2 | 2 | 0.3523590 | 9.58818 | 77333.852 | 99.40 | | ^3B2 | 3 | 0.5548191 | 15.09739 | 121768.710 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4863084 | 13.23313 | 106732.361 | 95.90 | | ^1A2 | 2 | 0.6499617 | 17.68636 | 142650.107 | 95.65 | | ^1A2 | 3 | 0.6513571 | 17.72433 | 142956.366 | 95.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4740549 | 12.89969 | 104043.020 | 99.52 | | ^3A2 | 2 | 0.6347766 | 17.27315 | 139317.369 | 98.63 | | ^3A2 | 3 | 0.6489943 | 17.66003 | 142437.779 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0242343418 2 ^1A1 -123.9731377259 3 ^1A1 -123.8229961020 1 ^3A1 -124.0520323024 2 ^3A1 -124.0068652677 3 ^3A1 -123.8593716231 1 ^1B1 -124.0524171403 2 ^1B1 -123.9309347229 3 ^1B1 -123.7594231097 1 ^3B1 -124.1423837742 2 ^3B1 -123.9668505023 3 ^3B1 -123.7643903884 1 ^1B2 -124.0524171403 2 ^1B2 -123.9309347229 3 ^1B2 -123.7594231097 1 ^3B2 -124.1423837742 2 ^3B2 -123.9668505023 3 ^3B2 -123.7643903884 1 ^1A2 -123.8329010372 2 ^1A2 -123.6692477456 3 ^1A2 -123.6678523268 1 ^3A2 -123.8451545789 2 ^3A2 -123.6844328171 3 ^3A2 -123.6702151824 Total SCF energy: -123.9761625194 Total RSTAR energy: -124.3192094611 Total CCSD energy: -124.3259772913 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2950666 | 8.02917 | 64759.631 | 95.56 | | ^1A1 | 2 | 0.3439585 | 9.35959 | 75490.159 | 95.32 | | ^1A1 | 3 | 0.4942809 | 13.45007 | 108482.108 | 93.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2694671 | 7.33257 | 59141.201 | 99.15 | | ^3A1 | 2 | 0.3144932 | 8.55780 | 69023.288 | 99.22 | | ^3A1 | 3 | 0.4607777 | 12.53840 | 101129.011 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2654080 | 7.22212 | 58250.317 | 94.66 | | ^1B1 | 2 | 0.3880251 | 10.55870 | 85161.675 | 95.07 | | ^1B1 | 3 | 0.5513637 | 15.00337 | 121010.352 | 87.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1797330 | 4.89079 | 39446.844 | 99.46 | | ^3B1 | 2 | 0.3526366 | 9.59573 | 77394.791 | 98.93 | | ^3B1 | 3 | 0.5532460 | 15.05459 | 121423.459 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2654080 | 7.22212 | 58250.317 | 94.66 | | ^1B2 | 2 | 0.3880251 | 10.55870 | 85161.675 | 95.07 | | ^1B2 | 3 | 0.5513637 | 15.00337 | 121010.352 | 87.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1797330 | 4.89079 | 39446.844 | 99.46 | | ^3B2 | 2 | 0.3526366 | 9.59573 | 77394.791 | 98.93 | | ^3B2 | 3 | 0.5532460 | 15.05459 | 121423.459 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4627814 | 12.59292 | 101568.777 | 72.95 | | ^1A2 | 2 | 0.5744054 | 15.63037 | 126067.412 | 32.28 | | ^1A2 | 3 | 0.6482241 | 17.63907 | 142268.740 | 83.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4729416 | 12.86940 | 103798.682 | 98.92 | | ^3A2 | 2 | 0.5276000 | 14.35673 | 115794.806 | 17.22 | | ^3A2 | 3 | 0.6328022 | 17.21942 | 138884.030 | 97.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0309106978 2 ^1A1 -123.9820188140 3 ^1A1 -123.8316964348 1 ^3A1 -124.0565101480 2 ^3A1 -124.0114840494 3 ^3A1 -123.8651996096 1 ^1B1 -124.0605693155 2 ^1B1 -123.9379521477 3 ^1B1 -123.7746135537 1 ^3B1 -124.1462442442 2 ^3B1 -123.9733406734 3 ^3B1 -123.7727312997 1 ^1B2 -124.0605693155 2 ^1B2 -123.9379521477 3 ^1B2 -123.7746135537 1 ^3B2 -124.1462442442 2 ^3B2 -123.9733406734 3 ^3B2 -123.7727312997 1 ^1A2 -123.8631958897 2 ^1A2 -123.7515718917 3 ^1A2 -123.6777532107 1 ^3A2 -123.8530356917 2 ^3A2 -123.7983773294 3 ^3A2 -123.6931750840 Total SCF energy: -123.9761625194 Total RSTAR energy: -124.3259772913 Total CC3 energy: -124.3367831338 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2920332 | 7.94663 | 64093.868 | 94.84 | | ^1A1 | 2 | 0.3423472 | 9.31574 | 75136.518 | 94.82 | | ^1A1 | 3 | 0.4899455 | 13.33209 | 107530.597 | 90.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2670823 | 7.26768 | 58617.779 | 99.00 | | ^3A1 | 2 | 0.3138077 | 8.53914 | 68872.825 | 99.12 | | ^3A1 | 3 | 0.4584663 | 12.47550 | 100621.719 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2636696 | 7.17481 | 57868.780 | 94.01 | | ^1B1 | 2 | 0.3863330 | 10.51266 | 84790.287 | 94.32 | | ^1B1 | 3 | 0.5453508 | 14.83975 | 119690.671 | 80.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1798901 | 4.89506 | 39481.309 | 99.38 | | ^3B1 | 2 | 0.3511527 | 9.55535 | 77069.117 | 98.77 | | ^3B1 | 3 | 0.5508871 | 14.99040 | 120905.741 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2636696 | 7.17481 | 57868.780 | 94.01 | | ^1B2 | 2 | 0.3863330 | 10.51266 | 84790.287 | 94.32 | | ^1B2 | 3 | 0.5453508 | 14.83975 | 119690.671 | 80.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1798901 | 4.89506 | 39481.309 | 99.38 | | ^3B2 | 2 | 0.3511527 | 9.55535 | 77069.117 | 98.77 | | ^3B2 | 3 | 0.5508871 | 14.99040 | 120905.741 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4503662 | 12.25509 | 98843.947 | 58.76 | | ^1A2 | 2 | 0.5489067 | 14.93651 | 120471.096 | 41.06 | | ^1A2 | 3 | 0.6335157 | 17.23884 | 139040.633 | 26.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4714822 | 12.82968 | 103478.391 | 98.74 | | ^3A2 | 2 | 0.4899775 | 13.33297 | 107537.623 | 10.49 | | ^3A2 | 3 | 0.6272091 | 17.06723 | 137656.475 | 91.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0447499800 2 ^1A1 -123.9944359643 3 ^1A1 -123.8468376774 1 ^3A1 -124.0697008789 2 ^3A1 -124.0229754494 3 ^3A1 -123.8783168428 1 ^1B1 -124.0731135702 2 ^1B1 -123.9504501575 3 ^1B1 -123.7914323031 1 ^3B1 -124.1568930532 2 ^3B1 -123.9856303979 3 ^3B1 -123.7858960385 1 ^1B2 -124.0731135702 2 ^1B2 -123.9504501575 3 ^1B2 -123.7914323031 1 ^3B2 -124.1568930532 2 ^3B2 -123.9856303979 3 ^3B2 -123.7858960385 1 ^1A2 -123.8864169680 2 ^1A2 -123.7878764294 3 ^1A2 -123.7032673882 1 ^3A2 -123.8653008909 2 ^3A2 -123.8468056656 3 ^3A2 -123.7095740795 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 32177.201 8088.617 Date and time (Linux) : Wed Jan 22 13:58:16 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 56 minutes 24 seconds Total wall time used in DALTON: 2 hours 14 minutes 51 seconds Date and time (Linux) : Wed Jan 22 13:58:16 2020 Host name : nazare053.cluster