************************************************************************ *************** 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 12:42:15 2020 Host name : nazare034.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 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.80714165 Isotope 1 5 : 0.00000000 0.00000000 -1.39285835 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3928583483 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.446954 0.000000 1.000000 0.000000 IC 9.446954 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53496.50 MHz ( 1.784451 cm-1) @ Nuclear repulsion energy : 20.454545454545 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.29998312 0.76248100 2.54336284 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 2.76 seconds Total CPU time used in HERMIT: 2.96 seconds Total wall time used in HERMIT: 1.00 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.385446 -7.710694 -1.752730 -0.796291 -0.383444 -0.156495 Huckel EWMO eigenvalues for symmetry : 2 -0.779080 -0.260820 Huckel EWMO eigenvalues for symmetry : 3 -0.779080 -0.260820 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 12:42:16 2020 Host name : nazare034.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 0.92 seconds WALL time used in FORMSUP is 0.52 seconds @ 1 -123.930976414 2.22D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.997133 @ MULPOP B 0.24; F -0.24; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.143286252 4.55D-01 -2.12D-01 5 1 1 0 Virial theorem: -V/T = 1.995991 @ MULPOP B 0.06; F -0.06; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.156611701 1.10D-01 -1.33D-02 5 1 1 0 Virial theorem: -V/T = 1.998280 @ MULPOP B 0.04; F -0.04; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -124.158010503 4.08D-02 -1.40D-03 5 1 1 0 Virial theorem: -V/T = 1.997549 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 5 -124.158129752 1.50D-02 -1.19D-04 5 1 1 0 Virial theorem: -V/T = 1.998092 @ MULPOP B 0.04; F -0.04; ----------------------------------------------------------------------------- @ 6 -124.158143373 2.61D-03 -1.36D-05 5 1 1 0 Virial theorem: -V/T = 1.997916 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 7 -124.158143847 2.33D-04 -4.74D-07 5 1 1 0 Virial theorem: -V/T = 1.997936 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 8 -124.158143854 3.94D-05 -6.76D-09 5 1 1 0 Virial theorem: -V/T = 1.997935 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 9 -124.158143854 5.81D-06 -2.80D-10 5 1 1 0 Virial theorem: -V/T = 1.997935 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 10 -124.158143854 1.15D-06 -7.53D-12 5 1 1 0 Virial theorem: -V/T = 1.997935 @ MULPOP B 0.05; F -0.05; ----------------------------------------------------------------------------- @ 11 -124.158143854 3.11D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.158143853853 3.11D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.39949841 -7.68321199 -1.75472930 -0.89663957 -0.39262324 0.11473905 0.15705265 0.35843928 0.37337964 0.46889127 0.53964202 0.63245481 0.89862293 1.06294793 1.16638330 1.18554953 1.18939857 1.35198851 1.47583616 1.93491760 1.96276129 2.19442205 2.40207328 2.41384532 2.72024334 2 B1 -0.78574865 0.08866243 0.23666513 0.44856503 0.64714150 0.74276201 1.18917262 1.21761624 1.46196589 1.53189248 2.09872214 2.48651135 2.75617048 3.33755160 3.80928116 3.94243491 4.07815894 4.54844732 4.73695166 5.06048926 5.30826274 3 B2 -0.78574865 0.08866243 0.23666513 0.44856503 0.64714150 0.74276201 1.18917262 1.21761624 1.46196589 1.53189248 2.09872214 2.48651135 2.75617048 3.33755160 3.80928116 3.94243491 4.07815894 4.54844732 4.73695166 5.06048926 5.30826274 4 A2 0.37337964 1.06294793 1.18939857 1.93491760 2.41384532 3.39648267 3.67335516 3.86471061 5.04987536 5.42026863 5.78134473 11.85592803 12.22735316 14.92059783 15.68574300 31.44286943 E(LUMO) : 0.08866243 au (symmetry 3) - E(HOMO) : -0.39262324 au (symmetry 1) ------------------------------------------ gap : 0.48128567 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.000 0.885 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.158143853853 @ Nuclear repulsion: 20.454545454545 @ Electronic energy: -144.612689308399 @ Final gradient norm: 0.000000311403 Date and time (Linux) : Wed Jan 22 12:42:17 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0000 1.0014 -0.0168 0.0076 -0.0022 -0.1025 0.1075 2 B :s 0.0003 0.0110 0.2777 -0.4627 0.7385 -0.6251 0.7556 3 B :s -0.0008 -0.0064 0.0197 -0.0815 -0.1008 -3.5432 3.5456 4 B :s 0.0003 0.0032 -0.1391 0.2497 0.1482 3.0059 -4.7693 5 B :s -0.0000 -0.0034 -0.0728 0.1504 0.2601 6.8483 -5.1827 6 B :pz 0.0005 0.0294 0.2836 -0.4115 -0.5810 0.2430 -0.0627 7 B :pz -0.0012 -0.0175 -0.0121 -0.0278 0.0065 0.2113 0.6831 8 B :pz 0.0003 -0.0163 -0.1373 0.2429 0.0670 -2.0775 -3.1605 9 B :pz -0.0001 -0.0075 -0.0698 0.1103 0.0903 0.9190 1.5678 10 B :dxx 0.0000 -0.0003 -0.0061 0.0079 0.0070 0.1397 -0.1507 11 B :dyy 0.0000 -0.0003 -0.0061 0.0079 0.0070 0.1397 -0.1507 12 B :dzz -0.0001 -0.0002 0.0117 -0.0103 -0.0032 0.1440 -0.1391 13 B :dxx -0.0001 -0.0023 -0.0003 -0.0090 -0.0198 -1.1314 1.2224 14 B :dyy -0.0001 -0.0023 -0.0003 -0.0090 -0.0198 -1.1314 1.2224 15 B :dzz -0.0003 -0.0031 0.0131 -0.0522 -0.0442 -1.3222 1.1561 16 B :dxx -0.0000 -0.0004 -0.0018 -0.0049 -0.0184 -1.2638 1.1035 17 B :dyy -0.0000 -0.0004 -0.0018 -0.0049 -0.0184 -1.2638 1.1035 18 B :dzz 0.0000 -0.0006 0.0017 -0.0026 -0.0355 -1.4240 1.0918 19 B :fxxz 0.0000 0.0004 -0.0021 0.0031 0.0016 0.0101 0.0164 20 B :fyyz 0.0000 0.0004 -0.0021 0.0031 0.0016 0.0101 0.0164 21 B :fzzz 0.0000 0.0004 0.0043 -0.0048 -0.0011 -0.0016 0.0185 22 B :fxxz -0.0001 0.0003 0.0010 -0.0086 0.0019 0.1522 0.2974 23 B :fyyz -0.0001 0.0003 0.0010 -0.0086 0.0019 0.1522 0.2974 24 B :fzzz -0.0001 0.0000 0.0049 -0.0140 0.0000 0.1225 0.3062 25 B :g500 0.0000 0.0000 -0.0004 0.0006 0.0012 0.0450 -0.0515 26 B :g500 0.0000 0.0001 -0.0008 0.0012 0.0024 0.0901 -0.1029 27 B :g500 -0.0000 -0.0000 -0.0009 0.0033 0.0028 0.1017 -0.0961 28 B :g500 0.0000 0.0000 -0.0004 0.0006 0.0012 0.0450 -0.0515 29 B :g500 -0.0000 -0.0000 -0.0009 0.0033 0.0028 0.1017 -0.0961 30 B :g500 0.0000 -0.0000 0.0011 0.0005 0.0008 0.0525 -0.0438 31 F :s 1.0018 -0.0004 -0.0094 0.0001 -0.0002 0.0039 -0.0036 32 F :s 0.0074 0.0030 0.9093 0.2440 -0.1033 -0.1106 -0.1094 33 F :s 0.0003 -0.0000 0.0117 0.0038 -0.0056 -0.0931 0.0204 34 F :s -0.0023 0.0018 -0.0385 0.0583 0.0035 -0.0630 -0.1566 35 F :s -0.0035 0.0021 -0.0625 0.0891 0.0036 1.3199 0.1926 36 F :pz -0.0052 -0.0032 -0.1336 0.8909 0.1721 -0.0798 0.0374 37 F :pz 0.0031 0.0014 -0.0057 0.0135 0.0043 -0.0256 -0.1015 38 F :pz 0.0004 -0.0092 0.0326 -0.1062 -0.0188 0.1149 0.4464 39 F :pz 0.0012 -0.0000 0.0229 -0.0571 -0.0021 -0.5154 -0.2563 46 F :dxx 0.0003 0.0001 0.0042 0.0099 -0.0007 -0.0851 -0.0116 47 F :dyy 0.0003 0.0001 0.0042 0.0099 -0.0007 -0.0851 -0.0116 48 F :dzz 0.0006 0.0017 0.0075 0.0054 -0.0001 -0.0382 -0.0168 52 F :fxxz 0.0001 0.0009 -0.0014 0.0067 0.0005 -0.0182 -0.0445 53 F :fyyz 0.0001 0.0009 -0.0014 0.0067 0.0005 -0.0182 -0.0445 54 F :fzzz 0.0001 0.0005 -0.0027 0.0081 0.0014 -0.0249 -0.0408 Orbital 8 9 10 11 12 13 14 1 B :s 0.1722 0.0000 -0.0849 -0.2910 0.0047 -0.1640 -0.0000 2 B :s 0.6304 -0.0000 -0.2391 -0.7193 -0.0017 -0.6597 -0.0000 3 B :s 4.9770 -0.0000 -3.8185 -10.2794 1.3490 -6.1013 0.0000 4 B :s -12.2552 -0.0000 -1.6245 19.6511 2.1649 11.6923 -0.0000 5 B :s -3.7591 0.0000 6.5178 7.3449 -2.1597 3.4644 -0.0000 6 B :pz 0.0448 0.0000 -0.1888 -0.2433 0.5990 1.1539 -0.0000 7 B :pz -1.3732 0.0000 0.4710 -0.8821 3.0003 1.6147 -0.0000 8 B :pz 1.1967 -0.0000 -9.0716 6.2027 -7.6002 -5.9859 0.0000 9 B :pz -0.5909 0.0000 1.1307 -1.1656 -0.1422 0.7471 -0.0000 10 B :dxx -0.2224 0.1318 0.1183 0.4613 0.0400 0.2051 -0.3274 11 B :dyy -0.2224 -0.1318 0.1183 0.4613 0.0400 0.2051 0.3274 12 B :dzz -0.1902 0.0000 0.1918 0.3245 -0.2361 0.2700 -0.0000 13 B :dxx 1.8253 -0.7565 -1.0293 -3.6047 -0.1719 -1.6580 2.2706 14 B :dyy 1.8253 0.7565 -1.0293 -3.6047 -0.1719 -1.6580 -2.2706 15 B :dzz 0.9897 -0.0000 -2.0753 -2.8669 2.2447 -2.5079 0.0000 16 B :dxx 1.5397 0.6627 -1.2590 -2.4212 0.6247 -1.3749 -0.5506 17 B :dyy 1.5397 -0.6627 -1.2590 -2.4212 0.6247 -1.3749 0.5506 18 B :dzz 0.1391 -0.0000 -2.9218 -2.4282 -0.5236 -0.4354 0.0000 19 B :fxxz -0.0235 -0.0013 0.0181 -0.0196 0.0316 0.0569 -0.0163 20 B :fyyz -0.0235 0.0013 0.0181 -0.0196 0.0316 0.0569 0.0163 21 B :fzzz -0.0486 0.0000 -0.0182 -0.0236 0.0725 0.0296 -0.0000 22 B :fxxz -0.3708 0.0152 0.4771 -0.4339 1.0308 0.7745 0.1707 23 B :fyyz -0.3708 -0.0152 0.4771 -0.4339 1.0308 0.7745 -0.1707 24 B :fzzz -0.6169 0.0000 0.2390 -0.4091 1.1559 0.8725 -0.0000 25 B :g500 -0.0744 0.0632 0.0371 0.1548 0.0248 0.0558 -0.1731 26 B :g500 -0.1488 0.0000 0.0742 0.3097 0.0496 0.1115 -0.0000 27 B :g500 -0.1076 0.0639 0.1356 0.2506 -0.1145 0.1743 -0.1695 28 B :g500 -0.0744 -0.0632 0.0371 0.1548 0.0248 0.0558 0.1731 29 B :g500 -0.1076 -0.0639 0.1356 0.2506 -0.1145 0.1743 0.1695 30 B :g500 -0.0531 0.0000 0.0739 0.0966 -0.1290 0.1243 -0.0000 31 F :s 0.0215 0.0000 0.0466 -0.0000 0.0226 -0.0317 0.0000 32 F :s 0.0608 -0.0000 0.4643 -0.1552 0.0239 -0.1899 0.0000 33 F :s -0.3379 -0.0000 -0.6653 0.0258 -0.1695 0.3199 0.0000 34 F :s -0.0822 -0.0000 -0.6199 0.4103 -0.6161 0.2255 -0.0000 35 F :s 6.9599 0.0000 12.1946 -3.3179 -1.1508 -3.9196 -0.0000 36 F :pz 0.1831 0.0000 -0.0092 0.1414 -0.0364 0.5171 -0.0000 37 F :pz 0.1787 -0.0000 0.0360 0.1870 -0.0355 -0.3783 0.0000 38 F :pz -0.9134 -0.0000 -0.3121 -0.8099 -0.0097 1.8791 0.0000 39 F :pz -1.8734 -0.0000 -2.8868 1.7637 3.3333 -0.5029 0.0000 40 F :dxx -0.0090 0.0009 -0.0169 -0.0010 -0.0080 0.0104 0.0038 41 F :dyy -0.0090 -0.0009 -0.0169 -0.0010 -0.0080 0.0104 -0.0038 42 F :dzz -0.0060 -0.0000 -0.0130 0.0001 -0.0089 0.0109 0.0000 43 F :dxx -0.0197 0.0025 -0.0471 0.0009 -0.0199 0.0206 0.0065 44 F :dyy -0.0197 -0.0025 -0.0471 0.0009 -0.0199 0.0206 -0.0065 45 F :dzz -0.0423 -0.0000 -0.0609 0.0084 0.0123 0.0274 0.0000 46 F :dxx -0.2879 0.0083 -0.6587 0.1073 -0.1994 0.2446 0.0488 47 F :dyy -0.2879 -0.0083 -0.6587 0.1073 -0.1994 0.2446 -0.0488 48 F :dzz -0.1572 -0.0000 -0.4406 0.0780 -0.3906 0.3622 0.0000 52 F :fxxz 0.0662 0.0001 -0.0063 0.0844 0.0136 -0.1820 0.0010 53 F :fyyz 0.0662 -0.0001 -0.0063 0.0844 0.0136 -0.1820 -0.0010 54 F :fzzz 0.0506 0.0000 -0.0284 0.0849 0.0532 -0.1965 -0.0000 56 F :g500 -0.0076 -0.0000 -0.0133 -0.0005 -0.0046 0.0083 0.0000 57 F :g500 -0.0060 -0.0000 -0.0123 0.0009 -0.0034 0.0060 0.0006 59 F :g500 -0.0060 0.0000 -0.0123 0.0009 -0.0034 0.0060 -0.0006 Orbital 15 1 B :s -0.7118 2 B :s -4.1489 3 B :s -21.9227 4 B :s 44.9275 5 B :s 8.8735 6 B :pz -0.4396 7 B :pz 0.6913 8 B :pz 2.2613 9 B :pz -0.1911 10 B :dxx 0.9951 11 B :dyy 0.9951 12 B :dzz 0.6933 13 B :dxx -7.9845 14 B :dyy -7.9845 15 B :dzz -5.6624 16 B :dxx -3.3961 17 B :dyy -3.3961 18 B :dzz -3.0887 21 B :fzzz 0.0171 22 B :fxxz 0.1473 23 B :fyyz 0.1473 24 B :fzzz 0.3620 25 B :g500 0.3408 26 B :g500 0.6816 27 B :g500 0.5274 28 B :g500 0.3408 29 B :g500 0.5274 30 B :g500 0.1966 32 F :s 0.1223 33 F :s 0.1975 34 F :s 0.6104 35 F :s -7.9286 36 F :pz -0.2234 37 F :pz -0.0129 38 F :pz 0.0734 39 F :pz 2.6073 43 F :dxx 0.0165 44 F :dyy 0.0165 45 F :dzz 0.0213 46 F :dxx 0.2893 47 F :dyy 0.2893 48 F :dzz 0.1197 54 F :fzzz 0.0108 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2784 -0.4783 -0.6508 -0.0947 -1.2319 0.6292 -0.0333 2 B :px 0.0000 -0.3368 0.9391 0.4672 -2.2027 1.2899 -0.0164 3 B :px 0.1182 1.6422 -4.5435 -2.3549 9.3137 -6.5994 0.4702 4 B :px 0.0578 -1.0810 1.6791 0.3093 -1.1532 0.1207 0.1404 5 B :dxz -0.0145 0.0154 0.0512 -0.3021 0.0155 0.1473 0.6984 6 B :dxz -0.0436 -0.0675 -0.2853 1.7782 -0.3193 -1.1548 -4.6911 7 B :dxz -0.0075 0.0119 0.1880 -1.7711 -0.4713 -1.1482 1.5570 8 B :fxxx 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057 9 B :fxyy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057 10 B :fxzz -0.0067 -0.0104 0.0270 0.0083 -0.0655 0.0074 0.0229 11 B :fxxx -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281 12 B :fxyy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281 13 B :fxzz -0.0124 -0.1742 0.4519 0.1559 -1.1276 0.3711 0.2189 14 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542 15 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542 16 B :g500 -0.0006 0.0043 0.0271 -0.1539 0.0001 0.0575 0.3914 17 F :px -0.9239 0.2666 0.1801 0.2956 -0.0402 -0.3220 0.3758 18 F :px 0.0024 0.0140 0.0312 0.0380 0.1371 0.6439 -0.2914 19 F :px 0.0080 -0.0716 -0.1321 -0.1057 -0.6844 -2.9780 1.2903 20 F :px 0.0184 0.1634 0.1561 0.7048 1.0976 3.3809 -1.4348 22 F :dxz 0.0046 0.0017 0.0052 0.0028 0.0077 -0.0009 0.0159 23 F :dxz 0.0146 -0.0106 0.0372 -0.0377 -0.1037 -0.2182 0.2537 24 F :fxxx -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055 25 F :fxyy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055 26 F :fxzz -0.0009 0.0006 0.0004 -0.0016 0.0031 0.0126 -0.0010 27 F :fxxx -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223 28 F :fxyy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223 29 F :fxzz -0.0042 0.0103 0.0089 0.0235 0.0868 0.3318 -0.1604 Orbital 8 9 10 11 1 B :px 0.0000 -0.0075 1.0443 -0.4648 2 B :px -0.0000 0.2084 -2.2389 -0.0910 3 B :px -0.0000 1.0143 10.2369 -1.1210 4 B :px -0.0000 0.0353 -1.2479 -0.0307 5 B :dxz -0.0000 -0.2548 0.1406 0.7660 6 B :dxz 0.0000 2.3571 -0.9236 -4.2193 7 B :dxz -0.0000 0.7191 0.1144 -0.3294 8 B :fxxx 0.0264 0.0175 -0.0724 -0.0022 9 B :fxyy -0.0793 0.0175 -0.0724 -0.0022 10 B :fxzz 0.0000 0.0208 -0.1041 -0.0566 11 B :fxxx -0.2177 -0.2510 -1.4950 0.1280 12 B :fxyy 0.6530 -0.2510 -1.4950 0.1280 13 B :fxzz 0.0000 1.3809 -1.6214 -0.4288 14 B :g500 -0.0027 -0.1595 0.0694 0.3819 15 B :g500 0.0081 -0.1595 0.0694 0.3819 16 B :g500 -0.0000 -0.0345 0.0365 0.2922 17 F :px -0.0000 -0.2961 0.1155 0.5833 18 F :px 0.0000 1.0112 -0.2483 1.1155 19 F :px -0.0000 -4.3798 1.0389 -4.8372 20 F :px 0.0000 -1.3193 -0.0818 2.3590 21 F :dxz -0.0000 -0.0130 -0.0000 -0.0055 22 F :dxz 0.0000 -0.0016 -0.0085 -0.0986 23 F :dxz 0.0000 0.6602 -0.2554 -1.2923 24 F :fxxx -0.0003 0.0052 -0.0004 0.0281 25 F :fxyy 0.0009 0.0052 -0.0004 0.0281 26 F :fxzz 0.0000 0.0140 -0.0013 0.0246 27 F :fxxx 0.0002 0.3924 -0.0897 0.5560 28 F :fxyy -0.0005 0.3924 -0.0897 0.5560 29 F :fxzz 0.0000 0.3101 -0.0611 0.6131 30 F :g500 -0.0001 -0.0071 0.0037 0.0195 31 F :g500 0.0003 -0.0071 0.0037 0.0195 32 F :g500 -0.0000 -0.0044 0.0006 0.0124 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2784 -0.4783 -0.6508 -0.0947 -1.2319 0.6292 -0.0333 2 B :py 0.0000 -0.3368 0.9391 0.4672 -2.2027 1.2899 -0.0164 3 B :py 0.1182 1.6422 -4.5435 -2.3549 9.3137 -6.5994 0.4702 4 B :py 0.0578 -1.0810 1.6791 0.3093 -1.1532 0.1207 0.1404 5 B :dyz -0.0145 0.0154 0.0512 -0.3021 0.0155 0.1473 0.6984 6 B :dyz -0.0436 -0.0675 -0.2853 1.7782 -0.3193 -1.1548 -4.6911 7 B :dyz -0.0075 0.0119 0.1880 -1.7711 -0.4713 -1.1482 1.5570 8 B :fxxy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057 9 B :fyyy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057 10 B :fyzz -0.0067 -0.0104 0.0270 0.0083 -0.0655 0.0074 0.0229 11 B :fxxy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281 12 B :fyyy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281 13 B :fyzz -0.0124 -0.1742 0.4519 0.1559 -1.1276 0.3711 0.2189 14 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542 15 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542 16 B :g500 -0.0006 0.0043 0.0271 -0.1539 0.0001 0.0575 0.3914 17 F :py -0.9239 0.2666 0.1801 0.2956 -0.0402 -0.3220 0.3758 18 F :py 0.0024 0.0140 0.0312 0.0380 0.1371 0.6439 -0.2914 19 F :py 0.0080 -0.0716 -0.1321 -0.1057 -0.6844 -2.9780 1.2903 20 F :py 0.0184 0.1634 0.1561 0.7048 1.0976 3.3809 -1.4348 22 F :dyz 0.0046 0.0017 0.0052 0.0028 0.0077 -0.0009 0.0159 23 F :dyz 0.0146 -0.0106 0.0372 -0.0377 -0.1037 -0.2182 0.2537 24 F :fxxy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055 25 F :fyyy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055 26 F :fyzz -0.0009 0.0006 0.0004 -0.0016 0.0031 0.0126 -0.0010 27 F :fxxy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223 28 F :fyyy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223 29 F :fyzz -0.0042 0.0103 0.0089 0.0235 0.0868 0.3318 -0.1604 Orbital 8 9 10 11 1 B :py -0.0000 -0.0075 1.0443 -0.4648 2 B :py 0.0000 0.2084 -2.2389 -0.0910 3 B :py -0.0000 1.0143 10.2369 -1.1210 4 B :py 0.0000 0.0353 -1.2479 -0.0307 5 B :dyz -0.0000 -0.2548 0.1406 0.7660 6 B :dyz 0.0000 2.3571 -0.9236 -4.2193 7 B :dyz -0.0000 0.7191 0.1144 -0.3294 8 B :fxxy -0.0793 0.0175 -0.0724 -0.0022 9 B :fyyy 0.0264 0.0175 -0.0724 -0.0022 10 B :fyzz -0.0000 0.0208 -0.1041 -0.0566 11 B :fxxy 0.6530 -0.2510 -1.4950 0.1280 12 B :fyyy -0.2177 -0.2510 -1.4950 0.1280 13 B :fyzz 0.0000 1.3809 -1.6214 -0.4288 14 B :g500 0.0081 -0.1595 0.0694 0.3819 15 B :g500 -0.0027 -0.1595 0.0694 0.3819 16 B :g500 -0.0000 -0.0345 0.0365 0.2922 17 F :py -0.0000 -0.2961 0.1155 0.5833 18 F :py 0.0000 1.0112 -0.2483 1.1155 19 F :py -0.0000 -4.3798 1.0389 -4.8372 20 F :py 0.0000 -1.3193 -0.0818 2.3590 21 F :dyz -0.0000 -0.0130 -0.0000 -0.0055 22 F :dyz 0.0000 -0.0016 -0.0085 -0.0986 23 F :dyz 0.0000 0.6602 -0.2554 -1.2923 24 F :fxxy 0.0009 0.0052 -0.0004 0.0281 25 F :fyyy -0.0003 0.0052 -0.0004 0.0281 26 F :fyzz 0.0000 0.0140 -0.0013 0.0246 27 F :fxxy -0.0005 0.3924 -0.0897 0.5560 28 F :fyyy 0.0002 0.3924 -0.0897 0.5560 29 F :fyzz 0.0000 0.3101 -0.0611 0.6131 30 F :g500 0.0003 -0.0071 0.0037 0.0195 31 F :g500 -0.0001 -0.0071 0.0037 0.0195 32 F :g500 -0.0000 -0.0044 0.0006 0.0124 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2636 -0.6549 0.2819 0.1796 -1.6027 0.0000 0.1439 2 B :dxy -1.5130 4.5412 -1.9703 -1.1855 7.0121 0.0000 -0.7136 3 B :dxy 1.3253 -1.1012 0.4011 0.0090 -0.8547 0.0000 0.0063 4 B :fxyz -0.0025 -0.0325 -0.1079 0.0518 -0.0376 0.0000 -0.4981 5 B :fxyz 0.0304 0.3414 0.9308 -0.8020 0.0242 -0.0000 -0.0128 6 B :g500 0.1265 -0.3463 0.1469 0.0830 -0.7291 -0.2886 0.1602 7 B :g500 0.1265 -0.3463 0.1469 0.0830 -0.7291 0.2886 0.1602 8 B :g500 0.1277 -0.3390 0.1741 0.0671 -0.7367 0.0000 -0.5157 9 F :dxy 0.0018 0.0075 0.0078 0.0012 -0.0007 -0.0000 -0.0218 10 F :dxy 0.0050 0.0131 0.0112 0.1249 -0.0058 -0.0000 0.0102 11 F :dxy 0.0165 0.0976 0.0890 1.3194 -0.0015 -0.0000 0.6235 12 F :fxyz -0.0003 -0.0032 -0.0063 0.0025 0.0003 0.0000 -0.0110 13 F :fxyz 0.0003 0.0021 0.0341 -0.0093 0.0127 0.0000 0.2016 14 F :g500 0.0003 -0.0004 -0.0007 -0.0271 -0.0007 -0.0009 -0.0210 15 F :g500 0.0003 -0.0004 -0.0007 -0.0271 -0.0007 0.0009 -0.0210 16 F :g500 -0.0000 0.0012 -0.0006 -0.0255 -0.0001 0.0000 -0.0019 Orbital 8 9 10 1 B :dxy 0.0014 0.3558 0.0113 2 B :dxy 0.0734 5.3211 -1.4475 3 B :dxy 0.0195 -0.5021 0.0630 4 B :fxyz -0.9274 0.0653 0.3447 5 B :fxyz 0.6695 -0.0341 -0.2417 6 B :g500 -0.0651 -0.6804 0.1523 7 B :g500 -0.0651 -0.6804 0.1523 8 B :g500 0.4771 -0.6407 0.3148 9 F :dxy -0.0072 -0.0340 -0.2211 10 F :dxy -0.0289 -0.0111 0.0056 11 F :dxy -0.3990 0.1003 0.6803 12 F :fxyz -0.0217 -0.0042 -0.0196 13 F :fxyz 0.2269 0.0563 0.2713 14 F :g500 -0.0035 -0.0227 -0.1400 15 F :g500 -0.0035 -0.0227 -0.1400 16 F :g500 -0.0180 -0.0142 -0.1406 Total CPU time used in SIRIUS : 2.06 seconds Total wall time used in SIRIUS : 0.91 seconds Date and time (Linux) : Wed Jan 22 12:42:17 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3995 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6832 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 : -124.5075311248649683 Iter. 1: Coupled cluster CC2 energy : -124.5073697761752385 Iter. 2: Coupled cluster CC2 energy : -124.5108654648474698 Iter. 3: Coupled cluster CC2 energy : -124.5118465743465492 Iter. 4: Coupled cluster CC2 energy : -124.5117590794891953 Iter. 5: Coupled cluster CC2 energy : -124.5117580779362214 Iter. 6: Coupled cluster CC2 energy : -124.5117661971981988 Iter. 7: Coupled cluster CC2 energy : -124.5117668724414699 Iter. 8: Coupled cluster CC2 energy : -124.5117667332909548 Iter. 9: Coupled cluster CC2 energy : -124.5117667485245505 Iter. 10: Coupled cluster CC2 energy : -124.5117667659330323 Iter. 11: Coupled cluster CC2 energy : -124.5117667692496752 CC2 energy converged to within 0.10D-07 is -124.511766769250 Final 2-norm of the CC vector function: 1.84506236D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1581438539 Total MP2 energy: -124.5075311249 Total CC2 energy: -124.5117667692 +--------------------------------------------+ ! 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 0.3197585885 8.7010738067 2 0.3568556047 9.7105349674 3 0.5174984255 14.0818484854 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.192008180726731 @@ 1 2 -124.154911164533871 @@ 1 3 -123.994268343710090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2309 % Double Excitation Contribution : 2.7691 % ||T1||/||T2|| : 5.9256 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 | | 0.935764 | | 1 1 | 2 3 | 112 | | 0.263245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.080174 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.038130 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.047453 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.034772 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.034772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3957 % Double Excitation Contribution : 2.6043 % ||T1||/||T2|| : 6.1154 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 | | -0.284579 | | 1 1 | 2 3 | 112 | | 0.935874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.072696 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.067594 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.038584 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.035483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6198 % Double Excitation Contribution : 3.3802 % ||T1||/||T2|| : 5.3464 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 | | 0.899471 | | 2 2 | 1 1 | 166 | | 0.219018 | | 3 3 | 1 1 | 197 | | 0.219018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.042176 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.048378 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.037013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036771 -------------------------- 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 0.2867747939 7.8035390988 2 0.3253027152 8.8519371690 3 0.4700577927 12.7909231972 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.224991975339151 @@ 1 2 -124.186464054007004 @@ 1 3 -124.041708976580296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4413 % Double Excitation Contribution (+/-): 0.1232 % / 0.4355 % ||T1||/||T2|| : 13.3415 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 | | 0.944670 | | 1 1 | 3 3 | 113 | | 0.244013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021691 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.019424 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.017822 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017152 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015062 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5436 % Double Excitation Contribution (+/-): 0.0710 % / 0.3854 % ||T1||/||T2|| : 14.7684 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 | | 0.969304 | | 1 1 | 6 3 | 116 | | 0.204767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029385 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015642 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.014526 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.019774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5961 % Double Excitation Contribution (+/-): 0.6356 % / 0.7684 % ||T1||/||T2|| : 8.3802 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 | | -0.368760 | | 2 2 | 1 1 | 166 | | -0.535433 | | 2 2 | 2 1 | 167 | | -0.316303 | | 3 3 | 1 1 | 197 | | -0.535433 | | 3 3 | 2 1 | 198 | | -0.316303 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.035681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023698 ******************************************************************************* -------------------------- 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 0.2474635550 6.7338258719 2 0.3834616120 10.4345212526 3 0.5775321958 15.7154504746 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.264303214291999 @@ 2 2 -124.128305157297376 @@ 2 3 -123.934234573410151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0692 % Double Excitation Contribution : 2.9308 % ||T1||/||T2|| : 5.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.911725 | | 2 1 | 2 3 | 64 | | 0.347983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057456 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050547 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037613 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9282 % Double Excitation Contribution : 3.0718 % ||T1||/||T2|| : 5.6173 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 | | -0.356486 | | 2 1 | 2 3 | 64 | | 0.894323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083108 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.072444 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.045092 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.035328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3957 % Double Excitation Contribution : 3.6043 % ||T1||/||T2|| : 5.1715 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 | | 0.948955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038421 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.058984 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.038823 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.061478 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.054439 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.042052 | | 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.039860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037970 ******************************************************************************* -------------------------- 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 0.1407562296 3.8301718449 2 0.3668520229 9.9825513442 3 0.5659632313 15.4006429363 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.371010539602580 @@ 2 2 -124.144914746317966 @@ 2 3 -123.945803537924604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6982 % Double Excitation Contribution (+/-): 0.0633 % / 0.2385 % ||T1||/||T2|| : 18.1754 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 | | 0.819140 | | 2 1 | 2 3 | 64 | | 0.554108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3650 % Double Excitation Contribution (+/-): 0.0968 % / 0.5382 % ||T1||/||T2|| : 12.5091 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 | | -0.561642 | | 2 1 | 2 3 | 64 | | 0.800270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.017478 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016032 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.030202 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019393 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.017304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2080 % Double Excitation Contribution (+/-): 0.1895 % / 0.6026 % ||T1||/||T2|| : 11.1917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.282479 | | 2 1 | 1 2 | 32 | | 0.225118 | | 2 1 | 3 3 | 65 | | 0.900546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.025373 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.017975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017799 ******************************************************************************* -------------------------- 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 0.2474635550 6.7338258719 2 0.3834616120 10.4345212526 3 0.5775321958 15.7154504746 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.264303214292013 @@ 3 2 -124.128305157297206 @@ 3 3 -123.934234573410109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0692 % Double Excitation Contribution : 2.9308 % ||T1||/||T2|| : 5.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.911725 | | 3 1 | 2 3 | 64 | | 0.347983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057456 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050547 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037613 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9282 % Double Excitation Contribution : 3.0718 % ||T1||/||T2|| : 5.6173 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 | | -0.356486 | | 3 1 | 2 3 | 64 | | 0.894323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083108 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.072444 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.045092 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.035328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3957 % Double Excitation Contribution : 3.6043 % ||T1||/||T2|| : 5.1715 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 | | 0.948955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038421 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.058984 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.038823 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.061478 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.054439 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.042052 | | 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | 0.039860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037970 ******************************************************************************* -------------------------- 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 0.1407562296 3.8301718449 2 0.3668520229 9.9825513442 3 0.5659632313 15.4006429363 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.371010539602594 @@ 3 2 -124.144914746317809 @@ 3 3 -123.945803537924576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6982 % Double Excitation Contribution (+/-): 0.0633 % / 0.2385 % ||T1||/||T2|| : 18.1754 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 | | 0.819140 | | 3 1 | 2 3 | 64 | | 0.554108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3650 % Double Excitation Contribution (+/-): 0.0968 % / 0.5382 % ||T1||/||T2|| : 12.5091 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 | | -0.561642 | | 3 1 | 2 3 | 64 | | 0.800270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.017478 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016032 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.030202 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019393 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.017304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2080 % Double Excitation Contribution (+/-): 0.1895 % / 0.6026 % ||T1||/||T2|| : 11.1917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.282479 | | 3 1 | 1 2 | 32 | | 0.225118 | | 3 1 | 3 3 | 65 | | 0.900546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.025373 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.017975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017799 ******************************************************************************* -------------------------- 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. 80 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 0.5015051457 13.6466492042 2 0.5015688395 13.6483824002 3 0.5048831803 13.7385701994 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.010261623502672 @@ 4 2 -124.010197929719652 @@ 4 3 -124.006883588981111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9547 % Double Excitation Contribution : 6.0453 % ||T1||/||T2|| : 3.9423 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 | | 0.504443 | | 2 3 | 2 1 | 81 | | 0.285957 | | 3 2 | 1 1 | 49 | | 0.504443 | | 3 2 | 2 1 | 50 | | 0.285957 | | 4 1 | 1 3 | 33 | | -0.495447 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.080309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.193860 Printed all double excitations greater than 0.049175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5322 % Double Excitation Contribution : 5.4678 % ||T1||/||T2|| : 4.1580 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 | | -0.592567 | | 2 3 | 2 1 | 81 | | -0.328321 | | 3 2 | 1 1 | 49 | | 0.592567 | | 3 2 | 2 1 | 50 | | 0.328321 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.050196 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.050196 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.050196 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.050196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6168 % Double Excitation Contribution : 4.3832 % ||T1||/||T2|| : 4.6706 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 | | 0.321142 | | 3 2 | 1 1 | 49 | | 0.321142 | | 4 1 | 1 3 | 33 | | 0.827897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.082404 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.064419 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.050096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041872 ******************************************************************************* -------------------------- 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. 80 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 0.4807783098 13.0826433074 2 0.5008761402 13.6295330921 3 0.5027106302 13.6794521057 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.030988459465604 @@ 4 2 -124.010890629069181 @@ 4 3 -124.009056139015371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7345 % Double Excitation Contribution (+/-): 0.3379 % / 0.9276 % ||T1||/||T2|| : 8.8328 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 | | 0.482791 | | 2 3 | 2 1 | 81 | | 0.272700 | | 3 2 | 1 1 | 49 | | 0.482791 | | 3 2 | 2 1 | 50 | | 0.272700 | | 4 1 | 1 3 | 33 | | 0.585617 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006983 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004616 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (+) 10317 | -0.005469 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | -0.006634 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (+) 15315 | -0.005469 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | -0.006634 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.006983 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004616 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.016506 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.010748 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.010443 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.010286 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.005880 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | 0.006746 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.009063 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005174 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005842 | | 4 1 1 1 | 1 45 2 2 | 17 100 | (+) 37803 | 0.004699 | | 4 1 1 1 | 1 45 2 2 | 17 100 | (-) 37803 | -0.005045 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.006392 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.005064 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004956 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.009082 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006093 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.006722 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.006079 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.006511 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.004948 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.007710 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006270 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.006063 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006601 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.006068 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.004503 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004965 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.005092 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.005722 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005174 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005842 | | 4 1 1 1 | 14 54 1 3 | 14 164 | (+) 44840 | 0.004699 | | 4 1 1 1 | 14 54 1 3 | 14 164 | (-) 44840 | -0.005045 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.006392 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.005064 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004956 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.009082 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006093 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.006722 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.006079 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.006511 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.004948 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.007710 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006270 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.004591 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.007349 | | 3 1 2 1 | 15 13 1 2 | 63 68 | (-) 34329 | -0.004503 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.004580 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.006512 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007677 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.010677 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011636 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.005639 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.005935 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.019315 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.012386 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012962 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.011247 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.006882 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.004794 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.005514 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006663 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009737 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.007955 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006203 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.005462 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.004580 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006512 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007677 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.010677 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011636 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.005639 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.005935 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.017022 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.011372 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011382 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.009397 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.006248 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.004591 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.007349 | | 2 1 3 1 | 15 13 1 2 | 94 68 | (-) 34360 | -0.004503 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.017022 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.011372 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.010379 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011382 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008531 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.009397 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007271 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006248 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008864 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.008067 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.004780 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005407 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.004607 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.019315 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.012386 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012962 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.011247 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.006882 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.004794 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.006063 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006601 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.006068 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.004503 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004965 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.005092 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.005722 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.005514 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006663 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008864 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.008067 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005407 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.004607 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.010379 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.004780 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009737 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.007955 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006203 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.005462 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008531 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.004500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0443 % Double Excitation Contribution (+/-): 0.4954 % / 1.4603 % ||T1||/||T2|| : 7.0805 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 | | 0.604057 | | 2 3 | 2 1 | 81 | | 0.333188 | | 3 2 | 1 1 | 49 | | -0.604057 | | 3 2 | 2 1 | 50 | | -0.333188 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.028457 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9878 % Double Excitation Contribution (+/-): 0.2134 % / 0.7988 % ||T1||/||T2|| : 9.8889 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 | | -0.365020 | | 2 3 | 2 1 | 81 | | -0.209353 | | 3 2 | 1 1 | 49 | | -0.365020 | | 3 2 | 2 1 | 50 | | -0.209353 | | 4 1 | 1 3 | 33 | | 0.785069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.022827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020122 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 : -124.5117667692496752 Iter. 1: Coupled cluster CCSD energy : -124.5080086868442351 Iter. 2: Coupled cluster CCSD energy : -124.5160041560858701 Iter. 3: Coupled cluster CCSD energy : -124.5170476198378680 Iter. 4: Coupled cluster CCSD energy : -124.5166303174642906 Iter. 5: Coupled cluster CCSD energy : -124.5166797273568591 Iter. 6: Coupled cluster CCSD energy : -124.5166661992608965 Iter. 7: Coupled cluster CCSD energy : -124.5166655247117831 Iter. 8: Coupled cluster CCSD energy : -124.5166657266384362 Iter. 9: Coupled cluster CCSD energy : -124.5166658696876709 Iter. 10: Coupled cluster CCSD energy : -124.5166658020220893 Iter. 11: Coupled cluster CCSD energy : -124.5166658262596400 Iter. 12: Coupled cluster CCSD energy : -124.5166658257284240 CCSD energy converged to within 0.10D-07 is -124.516665825728 Final 2-norm of the CC vector function: 2.37279138D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1581438539 Total RSTAR energy: -124.5117667692 Total CCSD energy: -124.5166658257 +--------------------------------------------+ ! 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 0.3216671187 8.7530075552 2 0.3558331727 9.6827131781 3 0.5055134943 13.7557219171 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.194998707008764 @@ 1 2 -124.160832652985874 @@ 1 3 -124.011152331415403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3534 % Double Excitation Contribution : 4.6466 % ||T1||/||T2|| : 4.5300 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 | | 0.932702 | | 1 1 | 2 3 | 112 | | 0.238307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092348 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069880 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.065400 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049087 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.045529 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.045529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3441 % Double Excitation Contribution : 5.6559 % ||T1||/||T2|| : 4.0842 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 | | -0.251842 | | 1 1 | 2 3 | 112 | | 0.926944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094919 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.080179 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.056275 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.058386 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.048229 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.063975 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.048305 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.063975 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.048305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6396 % Double Excitation Contribution : 48.3604 % ||T1||/||T2|| : 1.0333 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 | | 0.678158 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.296202 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.358329 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.296202 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.358329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.143721 Printed all double excitations greater than 0.139083 -------------------------- 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 0.2911525387 7.9226635944 2 0.3295925758 8.9686702134 3 0.4725335307 12.8582914565 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.225513287022082 @@ 1 2 -124.187073249906433 @@ 1 3 -124.044132295010243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0722 % Double Excitation Contribution (+/-): 0.1423 % / 0.7854 % ||T1||/||T2|| : 10.3336 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 | | 0.944703 | | 1 1 | 3 3 | 113 | | 0.241236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.026268 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.025924 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022871 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.020509 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027218 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020564 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1614 % Double Excitation Contribution (+/-): 0.0716 % / 0.7670 % ||T1||/||T2|| : 10.8739 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 | | 0.968343 | | 1 1 | 6 3 | 116 | | 0.205176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038609 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026601 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.021910 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022694 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.019354 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4012 % Double Excitation Contribution (+/-): 0.5998 % / 0.9990 % ||T1||/||T2|| : 7.8453 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 | | -0.331404 | | 2 2 | 1 1 | 166 | | -0.540216 | | 2 2 | 2 1 | 167 | | -0.326984 | | 3 3 | 1 1 | 197 | | -0.540216 | | 3 3 | 2 1 | 198 | | -0.326984 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.027410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025288 ******************************************************************************* -------------------------- 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 0.2474560174 6.7336207650 2 0.3839014828 10.4464907485 3 0.5653158366 15.3830264285 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.269209808310976 @@ 2 2 -124.132764342883505 @@ 2 3 -123.951349989173281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8365 % Double Excitation Contribution : 5.1635 % ||T1||/||T2|| : 4.2856 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 | | 0.899188 | | 2 1 | 2 3 | 64 | | 0.348957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079788 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078298 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.048906 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.052627 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.048906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7728 % Double Excitation Contribution : 6.2272 % ||T1||/||T2|| : 3.8805 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 | | -0.349003 | | 2 1 | 2 3 | 64 | | 0.877217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.105510 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124955 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.072828 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.051056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193673 Printed all double excitations greater than 0.049909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4552 % Double Excitation Contribution : 23.5448 % ||T1||/||T2|| : 1.8020 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 | | 0.846143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.169575 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.254100 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.112967 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.101161 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.131708 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.220242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.174877 Printed all double excitations greater than 0.097046 ******************************************************************************* -------------------------- 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 0.1455092870 3.9595091136 2 0.3691677470 10.0455654005 3 0.5670492524 15.4301950742 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.371156538766883 @@ 2 2 -124.147498078765437 @@ 2 3 -123.949616573283663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4885 % Double Excitation Contribution (+/-): 0.0672 % / 0.4443 % ||T1||/||T2|| : 13.9460 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 | | 0.818760 | | 2 1 | 2 3 | 64 | | 0.552796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023893 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015945 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8520 % Double Excitation Contribution (+/-): 0.1076 % / 1.0404 % ||T1||/||T2|| : 9.2796 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 | | -0.558452 | | 2 1 | 2 3 | 64 | | 0.799351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022134 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022576 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023224 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.045729 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026835 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.029715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3556 % Double Excitation Contribution (+/-): 0.1525 % / 1.4919 % ||T1||/||T2|| : 7.7340 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 | | 0.955082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.037991 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039805 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.027930 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.027307 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.026067 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.039469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025646 ******************************************************************************* -------------------------- 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 0.2474560174 6.7336207650 2 0.3839014828 10.4464907485 3 0.5653158366 15.3830264285 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.269209808310961 @@ 3 2 -124.132764342883462 @@ 3 3 -123.951349989173281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8365 % Double Excitation Contribution : 5.1635 % ||T1||/||T2|| : 4.2856 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 | | 0.899188 | | 3 1 | 2 3 | 64 | | 0.348957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079788 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078298 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.048906 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.052627 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.048906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7728 % Double Excitation Contribution : 6.2272 % ||T1||/||T2|| : 3.8805 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 | | -0.349003 | | 3 1 | 2 3 | 64 | | 0.877217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.105510 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124955 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.072828 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.051056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193673 Printed all double excitations greater than 0.049909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4552 % Double Excitation Contribution : 23.5448 % ||T1||/||T2|| : 1.8020 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 | | 0.846143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.169575 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.254100 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.112967 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.101161 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.131708 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.220242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.174877 Printed all double excitations greater than 0.097046 ******************************************************************************* -------------------------- 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 0.1455092870 3.9595091136 2 0.3691677470 10.0455654005 3 0.5670492524 15.4301950742 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.371156538766868 @@ 3 2 -124.147498078765395 @@ 3 3 -123.949616573283677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4885 % Double Excitation Contribution (+/-): 0.0672 % / 0.4443 % ||T1||/||T2|| : 13.9460 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 | | 0.818760 | | 3 1 | 2 3 | 64 | | 0.552796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023893 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015945 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8520 % Double Excitation Contribution (+/-): 0.1076 % / 1.0404 % ||T1||/||T2|| : 9.2796 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 | | -0.558452 | | 3 1 | 2 3 | 64 | | 0.799351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022134 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.022576 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023224 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.045729 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026835 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.029715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3556 % Double Excitation Contribution (+/-): 0.1525 % / 1.4919 % ||T1||/||T2|| : 7.7340 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 | | 0.955082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.037991 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.039805 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.027930 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.027307 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.026067 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.039469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025646 ******************************************************************************* -------------------------- 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 0.4389835467 11.9453499516 2 0.5071996137 13.8016035590 3 0.5091076724 13.8535244777 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.077682279009707 @@ 4 2 -124.009466212046860 @@ 4 3 -124.007558153335538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9455 % Double Excitation Contribution : 62.0545 % ||T1||/||T2|| : 0.7820 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 | | -0.157003 | | 3 2 | 1 1 | 49 | | -0.157003 | | 4 1 | 1 3 | 33 | | 0.544506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.525647 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.364254 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.364254 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.206081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.123200 Printed all double excitations greater than 0.157549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9673 % Double Excitation Contribution : 6.0327 % ||T1||/||T2|| : 3.9467 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 | | -0.584591 | | 2 3 | 2 1 | 81 | | -0.333828 | | 3 2 | 1 1 | 49 | | 0.584591 | | 3 2 | 2 1 | 50 | | 0.333828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.027817 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027817 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.010210 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024399 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.012223 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.019165 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.011818 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.010210 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.024399 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.012223 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.019165 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.011818 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.024399 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.019165 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.012223 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011818 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.010210 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024399 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.019165 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.012223 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.011818 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.010210 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012859 | | 4 1 1 1 | 1 45 2 2 | 17 100 | 37803 | 0.011204 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.023931 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.010676 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.017574 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016735 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.022858 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.015360 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.017278 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.030080 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.014397 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.012564 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.020760 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.010950 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.010211 | | 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.010012 | | 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | -0.009934 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.012859 | | 4 1 1 1 | 14 54 1 3 | 14 164 | 44840 | -0.011204 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.023931 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.010676 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.017574 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016735 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.022858 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.015360 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.017278 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.016735 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.012564 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.014064 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.023127 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.012238 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.041165 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.028398 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.030685 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.026249 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018465 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.011134 | | 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.010785 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014207 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.023734 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.019700 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.016584 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.013973 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.011322 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.014064 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.023127 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.012238 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.041165 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.027730 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.025926 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.020442 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.015740 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.016735 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.012564 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.041165 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.027730 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.025926 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.020442 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.015740 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.024402 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.019700 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013934 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.010412 | | 2 1 3 1 | 26 48 1 2 | 105 103 | 38221 | -0.010067 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.041165 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.028398 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.030685 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026249 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.018465 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.011134 | | 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.010785 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.030080 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.014397 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.012564 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.020760 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.010950 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.010211 | | 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.010012 | | 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | 0.009934 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.014207 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.024402 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.019700 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013934 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.010412 | | 3 2 2 2 | 23 2 1 1 | 71 167 | 45227 | 0.010067 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.023734 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.019700 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.016584 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.013973 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.011322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193873 Printed all double excitations greater than 0.009825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0499 % Double Excitation Contribution : 5.9501 % ||T1||/||T2|| : 3.9757 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 | | 0.520112 | | 2 3 | 2 1 | 81 | | 0.291192 | | 3 2 | 1 1 | 49 | | 0.520112 | | 3 2 | 2 1 | 50 | | 0.291192 | | 4 1 | 1 3 | 33 | | 0.453718 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.049277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.193959 Printed all double excitations greater than 0.048786 ******************************************************************************* -------------------------- 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 0.4484212810 12.2021637654 2 0.4842348954 13.1767017872 3 0.5033227237 13.6961080162 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.068244544722944 @@ 4 2 -124.032430930306887 @@ 4 3 -124.013343102026866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5460 % Double Excitation Contribution (+/-): 0.6779 % / 58.7762 % ||T1||/||T2|| : 0.8258 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 | | 0.383246 | | 2 3 | 2 1 | 81 | | 0.223886 | | 3 2 | 1 1 | 49 | | -0.383246 | | 3 2 | 2 1 | 50 | | -0.223886 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.502867 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.357187 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.357187 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.210085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.127351 Printed all double excitations greater than 0.154213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5575 % Double Excitation Contribution (+/-): 0.3123 % / 1.1303 % ||T1||/||T2|| : 8.2657 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 | | 0.451449 | | 2 3 | 2 1 | 81 | | 0.264935 | | 3 2 | 1 1 | 49 | | 0.451449 | | 3 2 | 2 1 | 50 | | 0.264935 | | 4 1 | 1 3 | 33 | | 0.636794 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.026672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution (+/-): 0.2161 % / 1.5077 % ||T1||/||T2|| : 7.5508 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 | | -0.396113 | | 2 3 | 2 1 | 81 | | -0.229411 | | 3 2 | 1 1 | 49 | | -0.396113 | | 3 2 | 2 1 | 50 | | -0.229411 | | 4 1 | 1 3 | 33 | | 0.734348 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.032424 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.032424 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.034043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 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 : -124.5166658257284240 Iter. 1: Coupled cluster CC3 energy : -124.5291654233160870 Iter. 2: Coupled cluster CC3 energy : -124.5288478915063877 Iter. 3: Coupled cluster CC3 energy : -124.5293249788882264 Iter. 4: Coupled cluster CC3 energy : -124.5294626554451156 Iter. 5: Coupled cluster CC3 energy : -124.5294442306467886 Iter. 6: Coupled cluster CC3 energy : -124.5294442112304978 Iter. 7: Coupled cluster CC3 energy : -124.5294450828604909 Iter. 8: Coupled cluster CC3 energy : -124.5294448200585578 Iter. 9: Coupled cluster CC3 energy : -124.5294448196073915 CC3 energy converged to within 0.10D-07 is -124.529444819607 Final 2-norm of the CC vector function: 1.11786955D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1581438539 Total RSTAR energy: -124.5166658257 Total CC3 energy: -124.5294448196 +--------------------------------------------+ ! 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= 0.505513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3154394467 8.5835439803 2 0.3526395747 9.5958109559 3 0.4784695070 13.0198175885 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.214005372865444 @@ 1 2 -124.176805244865363 @@ 1 3 -124.050975312577620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3497 % Double Excitation Contribution : 5.6503 % ||T1||/||T2|| : 4.0863 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 | | 0.926124 | | 1 1 | 2 3 | 112 | | 0.246329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101155 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070917 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.071662 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.048750 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057637 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194268 Printed all double excitations greater than 0.047541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3261 % Double Excitation Contribution : 6.6739 % ||T1||/||T2|| : 3.7395 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 | | -0.244471 | | 1 1 | 2 3 | 112 | | 0.923550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099486 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.082363 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057905 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.059466 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.077341 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.053073 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.077341 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.053073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193211 Printed all double excitations greater than 0.051668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9770 % Double Excitation Contribution : 79.0230 % ||T1||/||T2|| : 0.5152 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 | | -0.147880 | | 1 1 | 3 3 | 113 | | 0.381845 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.383716 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.459209 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.383716 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.459209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.091601 Printed all double excitations greater than 0.177790 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= 0.478470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315554 8.586671 2 0.352698 9.597406 3 0.478748 13.027392 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= 0.478748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315553 8.586647 2 0.352698 9.597393 3 0.478745 13.027326 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.050699392607200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3620 % Double Excitation Contribution : 5.6380 % ||T1||/||T2|| : 4.0910 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 | | 0.926205 | | 1 1 | 2 3 | 112 | | 0.246245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101028 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070914 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.071592 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.048769 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057500 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194280 Printed all double excitations greater than 0.047489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3359 % Double Excitation Contribution : 6.6641 % ||T1||/||T2|| : 3.7424 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 | | -0.244554 | | 1 1 | 2 3 | 112 | | 0.923577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099427 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.082323 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057887 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.059453 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.077228 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.053049 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.077228 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.053049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193221 Printed all double excitations greater than 0.051630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0989 % Double Excitation Contribution : 78.9011 % ||T1||/||T2|| : 0.5171 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 | | -0.147866 | | 1 1 | 3 3 | 113 | | 0.383106 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.383313 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.458943 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.383313 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.458943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.091867 Printed all double excitations greater than 0.177653 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= 0.352698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316044 8.600000 2 0.352956 9.604417 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= 0.352956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316043 8.599980 2 0.352955 9.604406 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.176489385291532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4160 % Double Excitation Contribution : 5.5840 % ||T1||/||T2|| : 4.1120 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 | | 0.926560 | | 1 1 | 2 3 | 112 | | 0.245842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100560 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070899 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.071315 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.048826 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056847 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194336 Printed all double excitations greater than 0.047261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3838 % Double Excitation Contribution : 6.6162 % ||T1||/||T2|| : 3.7569 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 | | -0.244942 | | 1 1 | 2 3 | 112 | | 0.923719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099168 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.082187 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057828 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.059397 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.076720 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.052880 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.076720 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.052880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193271 Printed all double excitations greater than 0.051444 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316179 8.603674 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316179 8.603663 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.213266000054404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4307 % Double Excitation Contribution : 5.5693 % ||T1||/||T2|| : 4.1177 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 | | 0.926637 | | 1 1 | 2 3 | 112 | | 0.245815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100402 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070890 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.071224 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.048841 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056687 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047199 -------------------------- 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= 0.472534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2860365435 7.7834502825 2 0.3273480581 8.9075937793 3 0.4700708571 12.7912786989 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.243408276134346 @@ 1 2 -124.202096761509694 @@ 1 3 -124.059373962490042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8353 % Double Excitation Contribution (+/-): 0.1930 % / 0.9716 % ||T1||/||T2|| : 9.2120 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 | | 0.945462 | | 1 1 | 3 3 | 113 | | 0.234634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028546 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027541 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023634 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027858 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026004 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0188 % Double Excitation Contribution (+/-): 0.0935 % / 0.8877 % ||T1||/||T2|| : 10.0456 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 | | 0.968358 | | 1 1 | 6 3 | 116 | | 0.203190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040685 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026815 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023258 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022979 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7368 % Double Excitation Contribution (+/-): 0.9097 % / 1.3534 % ||T1||/||T2|| : 6.5716 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 | | -0.407611 | | 2 2 | 1 1 | 166 | | -0.516370 | | 2 2 | 2 1 | 167 | | -0.315478 | | 3 3 | 1 1 | 197 | | -0.516370 | | 3 3 | 2 1 | 198 | | -0.315478 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.038172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030088 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= 0.470071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286042 7.783606 2 0.327351 8.907670 3 0.470065 12.791110 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.059380159016953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8353 % Double Excitation Contribution (+/-): 0.1930 % / 0.9716 % ||T1||/||T2|| : 9.2121 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 | | 0.945462 | | 1 1 | 3 3 | 113 | | 0.234634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028545 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027541 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023634 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027858 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026003 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0188 % Double Excitation Contribution (+/-): 0.0935 % / 0.8877 % ||T1||/||T2|| : 10.0456 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 | | 0.968358 | | 1 1 | 6 3 | 116 | | 0.203191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040686 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026816 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023258 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022979 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7368 % Double Excitation Contribution (+/-): 0.9097 % / 1.3534 % ||T1||/||T2|| : 6.5716 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 | | -0.407610 | | 2 2 | 1 1 | 166 | | -0.516370 | | 2 2 | 2 1 | 167 | | -0.315478 | | 3 3 | 1 1 | 197 | | -0.516370 | | 3 3 | 2 1 | 198 | | -0.315478 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.038172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030088 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= 0.327351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286521 7.796623 2 0.327610 8.914718 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= 0.327610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286520 7.796609 2 0.327610 8.914710 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 -124.201835227182272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8494 % Double Excitation Contribution (+/-): 0.1901 % / 0.9604 % ||T1||/||T2|| : 9.2690 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 | | 0.945446 | | 1 1 | 3 3 | 113 | | 0.235012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028374 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027465 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023611 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027846 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025674 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0264 % Double Excitation Contribution (+/-): 0.0923 % / 0.8813 % ||T1||/||T2|| : 10.0854 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 | | 0.968404 | | 1 1 | 6 3 | 116 | | 0.203294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040558 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026813 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023191 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022944 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019734 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286643 7.799966 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286643 7.799960 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.242801563332478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8523 % Double Excitation Contribution (+/-): 0.1895 % / 0.9582 % ||T1||/||T2|| : 9.2807 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 | | 0.945449 | | 1 1 | 3 3 | 113 | | 0.235062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028337 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027430 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023591 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027841 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025621 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021426 ******************************************************************************* -------------------------- 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= 0.565316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2447074804 6.6588292671 2 0.3802560677 10.3472939557 3 0.5503092589 14.9746766786 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.284737339248721 @@ 2 2 -124.149188751929813 @@ 2 3 -123.979135560693436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0762 % Double Excitation Contribution : 5.9238 % ||T1||/||T2|| : 3.9851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899393 | | 2 1 | 2 3 | 64 | | 0.338293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.088567 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082924 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050892 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054575 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6291 % Double Excitation Contribution : 7.3709 % ||T1||/||T2|| : 3.5450 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 | | -0.336849 | | 2 1 | 2 3 | 64 | | 0.875968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.117642 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.136022 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192488 Printed all double excitations greater than 0.054299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3522 % Double Excitation Contribution : 48.6478 % ||T1||/||T2|| : 1.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.164284 | | 2 1 | 3 3 | 65 | | 0.675766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.366236 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.291352 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.155565 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.309395 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.245101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.143321 Printed all double excitations greater than 0.139496 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= 0.550309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244748 6.659928 2 0.380298 10.348422 3 0.550440 14.978227 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= 0.550440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244748 6.659919 2 0.380297 10.348414 3 0.550439 14.978197 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.979006193579792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0802 % Double Excitation Contribution : 5.9198 % ||T1||/||T2|| : 3.9866 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 | | 0.899390 | | 2 1 | 2 3 | 64 | | 0.338359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.088502 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082900 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050881 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054571 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6349 % Double Excitation Contribution : 7.3651 % ||T1||/||T2|| : 3.5465 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 | | -0.336916 | | 2 1 | 2 3 | 64 | | 0.875972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.117554 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.135978 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192494 Printed all double excitations greater than 0.054277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5387 % Double Excitation Contribution : 48.4613 % ||T1||/||T2|| : 1.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.164324 | | 2 1 | 3 3 | 65 | | 0.677085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.365108 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.291052 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.155449 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.308443 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.244884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.143581 Printed all double excitations greater than 0.139228 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= 0.380297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245176 6.671578 2 0.380732 10.360234 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= 0.380732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245175 6.671553 2 0.380731 10.360210 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.148714106252825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1293 % Double Excitation Contribution : 5.8707 % ||T1||/||T2|| : 4.0042 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 | | 0.899392 | | 2 1 | 2 3 | 64 | | 0.339039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087919 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082668 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050743 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054523 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7129 % Double Excitation Contribution : 7.2871 % ||T1||/||T2|| : 3.5669 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 | | -0.337662 | | 2 1 | 2 3 | 64 | | 0.876076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116619 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.135301 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053989 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245477 6.679778 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245477 6.679762 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.283968068669978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1628 % Double Excitation Contribution : 5.8372 % ||T1||/||T2|| : 4.0164 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 | | 0.899447 | | 2 1 | 2 3 | 64 | | 0.339371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087542 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082510 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050649 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054486 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194075 Printed all double excitations greater than 0.048321 ******************************************************************************* -------------------------- 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= 0.567049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1453442018 3.9550169171 2 0.3654145644 9.9434361083 3 0.5575805644 15.1725389649 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.384100617834662 @@ 2 2 -124.164030255188550 @@ 2 3 -123.971864255245578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3869 % Double Excitation Contribution (+/-): 0.0826 % / 0.5305 % ||T1||/||T2|| : 12.7325 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 | | 0.822146 | | 2 1 | 2 3 | 64 | | 0.547408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026669 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017121 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6189 % Double Excitation Contribution (+/-): 0.1482 % / 1.2329 % ||T1||/||T2|| : 8.4502 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 | | -0.551913 | | 2 1 | 2 3 | 64 | | 0.802748 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.030294 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.049612 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027438 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.030955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.8847 % Double Excitation Contribution (+/-): 0.7678 % / 34.3474 % ||T1||/||T2|| : 1.3593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.443837 | | 2 1 | 3 3 | 65 | | 0.635180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.388577 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.125507 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.330190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.161102 Printed all double excitations greater than 0.118516 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= 0.557581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145355 3.955311 2 0.365430 9.943860 3 0.557690 15.175511 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= 0.557690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145355 3.955308 2 0.365430 9.943856 3 0.557689 15.175497 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.971755565041363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.0826 % / 0.5305 % ||T1||/||T2|| : 12.7329 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 | | 0.822136 | | 2 1 | 2 3 | 64 | | 0.547424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026667 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017118 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6189 % Double Excitation Contribution (+/-): 0.1482 % / 1.2329 % ||T1||/||T2|| : 8.4503 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 | | -0.551929 | | 2 1 | 2 3 | 64 | | 0.802737 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.030292 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.049606 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027441 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.030959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3123 % Double Excitation Contribution (+/-): 0.7581 % / 33.9296 % ||T1||/||T2|| : 1.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.440919 | | 2 1 | 3 3 | 65 | | 0.640432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.385919 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.124760 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.328057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.161632 Printed all double excitations greater than 0.117793 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= 0.365430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145636 3.962966 2 0.365944 9.957849 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= 0.365944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145636 3.962953 2 0.365944 9.957830 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.163501301070099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3936 % Double Excitation Contribution (+/-): 0.0816 % / 0.5248 % ||T1||/||T2|| : 12.8025 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 | | 0.821876 | | 2 1 | 2 3 | 64 | | 0.547842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026494 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017067 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6383 % Double Excitation Contribution (+/-): 0.1448 % / 1.2169 % ||T1||/||T2|| : 8.5111 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 | | -0.552516 | | 2 1 | 2 3 | 64 | | 0.802434 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.029726 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.049356 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027387 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.030894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145910 3.970418 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145910 3.970412 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 -124.383534869125384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3997 % Double Excitation Contribution (+/-): 0.0807 % / 0.5195 % ||T1||/||T2|| : 12.8684 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 | | 0.821648 | | 2 1 | 2 3 | 64 | | 0.548216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026333 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017020 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015495 ******************************************************************************* -------------------------- 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= 0.565316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2447074804 6.6588292671 2 0.3802560677 10.3472939557 3 0.5503092589 14.9746766786 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.284737339248707 @@ 3 2 -124.149188751929913 @@ 3 3 -123.979135560693464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0762 % Double Excitation Contribution : 5.9238 % ||T1||/||T2|| : 3.9851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899393 | | 3 1 | 2 3 | 64 | | 0.338293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.088567 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082924 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050892 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054575 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6291 % Double Excitation Contribution : 7.3709 % ||T1||/||T2|| : 3.5450 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 | | -0.336849 | | 3 1 | 2 3 | 64 | | 0.875968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.117642 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.136022 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192488 Printed all double excitations greater than 0.054299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3522 % Double Excitation Contribution : 48.6478 % ||T1||/||T2|| : 1.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.164284 | | 3 1 | 3 3 | 65 | | 0.675766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.366236 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.291352 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.155565 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.309395 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.245101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.143321 Printed all double excitations greater than 0.139496 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= 0.550309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244748 6.659928 2 0.380298 10.348422 3 0.550440 14.978227 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= 0.550440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244748 6.659919 2 0.380297 10.348414 3 0.550439 14.978197 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.979006193579835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0802 % Double Excitation Contribution : 5.9198 % ||T1||/||T2|| : 3.9866 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 | | 0.899390 | | 3 1 | 2 3 | 64 | | 0.338359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.088502 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082900 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050881 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054571 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6349 % Double Excitation Contribution : 7.3651 % ||T1||/||T2|| : 3.5465 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 | | -0.336916 | | 3 1 | 2 3 | 64 | | 0.875972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.117554 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.135978 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192494 Printed all double excitations greater than 0.054277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5387 % Double Excitation Contribution : 48.4613 % ||T1||/||T2|| : 1.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.164324 | | 3 1 | 3 3 | 65 | | 0.677085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.365108 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.291052 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.155449 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.308443 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.244884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.143581 Printed all double excitations greater than 0.139228 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= 0.380297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245176 6.671578 2 0.380732 10.360234 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= 0.380732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245175 6.671553 2 0.380731 10.360210 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.148714106252939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1293 % Double Excitation Contribution : 5.8707 % ||T1||/||T2|| : 4.0042 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 | | 0.899392 | | 3 1 | 2 3 | 64 | | 0.339039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087919 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082668 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050743 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054523 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7129 % Double Excitation Contribution : 7.2871 % ||T1||/||T2|| : 3.5669 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 | | -0.337662 | | 3 1 | 2 3 | 64 | | 0.876076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.116619 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.135301 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053989 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245477 6.679778 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245477 6.679762 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.283968068669964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1628 % Double Excitation Contribution : 5.8372 % ||T1||/||T2|| : 4.0164 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 | | 0.899447 | | 3 1 | 2 3 | 64 | | 0.339371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087542 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082510 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050649 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054486 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194075 Printed all double excitations greater than 0.048321 ******************************************************************************* -------------------------- 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= 0.567049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1453442018 3.9550169171 2 0.3654145644 9.9434361083 3 0.5575805644 15.1725389649 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.384100617834662 @@ 3 2 -124.164030255188635 @@ 3 3 -123.971864255245592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3869 % Double Excitation Contribution (+/-): 0.0826 % / 0.5305 % ||T1||/||T2|| : 12.7325 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 | | 0.822146 | | 3 1 | 2 3 | 64 | | 0.547408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026669 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017121 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6189 % Double Excitation Contribution (+/-): 0.1482 % / 1.2329 % ||T1||/||T2|| : 8.4502 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 | | -0.551913 | | 3 1 | 2 3 | 64 | | 0.802748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.030294 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.049612 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027438 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.030955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.8847 % Double Excitation Contribution (+/-): 0.7678 % / 34.3474 % ||T1||/||T2|| : 1.3593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.443837 | | 3 1 | 3 3 | 65 | | 0.635180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.388577 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.125507 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.330190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.161102 Printed all double excitations greater than 0.118516 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= 0.557581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145355 3.955311 2 0.365430 9.943860 3 0.557690 15.175511 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= 0.557690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145355 3.955308 2 0.365430 9.943856 3 0.557689 15.175497 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.971755565041363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.0826 % / 0.5305 % ||T1||/||T2|| : 12.7329 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 | | 0.822136 | | 3 1 | 2 3 | 64 | | 0.547424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026667 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017118 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6189 % Double Excitation Contribution (+/-): 0.1482 % / 1.2329 % ||T1||/||T2|| : 8.4503 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 | | -0.551929 | | 3 1 | 2 3 | 64 | | 0.802737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.030292 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.049606 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027441 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.030959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3123 % Double Excitation Contribution (+/-): 0.7581 % / 33.9296 % ||T1||/||T2|| : 1.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.440919 | | 3 1 | 3 3 | 65 | | 0.640432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.385919 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.124760 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.328057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.161632 Printed all double excitations greater than 0.117793 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= 0.365430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145636 3.962966 2 0.365944 9.957849 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= 0.365944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145636 3.962953 2 0.365944 9.957830 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.163501301070198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3936 % Double Excitation Contribution (+/-): 0.0816 % / 0.5248 % ||T1||/||T2|| : 12.8025 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 | | 0.821876 | | 3 1 | 2 3 | 64 | | 0.547842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026494 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017067 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6383 % Double Excitation Contribution (+/-): 0.1448 % / 1.2169 % ||T1||/||T2|| : 8.5111 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 | | -0.552516 | | 3 1 | 2 3 | 64 | | 0.802434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.029726 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.049356 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027387 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.030894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145910 3.970418 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145910 3.970412 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 -124.383534869125370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3997 % Double Excitation Contribution (+/-): 0.0807 % / 0.5195 % ||T1||/||T2|| : 12.8684 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 | | 0.821648 | | 3 1 | 2 3 | 64 | | 0.548216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026333 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017020 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015495 ******************************************************************************* -------------------------- 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= 0.509108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4141187098 11.2687433208 2 0.5019453820 13.6586286431 3 0.5046874157 13.7332431752 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.115326109811946 @@ 4 2 -124.027499437568238 @@ 4 3 -124.024757403882631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3466 % Double Excitation Contribution : 74.6534 % ||T1||/||T2|| : 0.5827 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 | | -0.128432 | | 3 2 | 1 1 | 49 | | -0.128432 | | 4 1 | 1 3 | 33 | | 0.441137 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.583224 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.398332 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.398332 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.222943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.100691 Printed all double excitations greater than 0.172804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0595 % Double Excitation Contribution : 8.9405 % ||T1||/||T2|| : 3.1914 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 | | -0.573080 | | 2 3 | 2 1 | 81 | | -0.332864 | | 3 2 | 1 1 | 49 | | 0.573080 | | 3 2 | 2 1 | 50 | | 0.332864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.027413 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027413 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030869 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.014214 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.023888 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013426 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030869 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.014214 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.023888 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013426 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030869 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.023888 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.014214 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013426 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030869 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.023888 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.014214 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013426 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.013978 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.036060 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.015056 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.023512 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021544 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.028529 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.018946 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.020085 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.043058 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019259 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016172 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025946 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.013181 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013920 | | 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | -0.012852 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.013978 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.036060 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.015056 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.023512 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021544 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.028529 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.018946 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.020085 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021544 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016172 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012529 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.017553 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.026295 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.012421 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.055785 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038291 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.036122 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029927 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.019663 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.016468 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.032924 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026745 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019866 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.016276 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012360 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012529 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.017553 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.026295 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.012421 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.055785 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037764 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.031578 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023948 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017145 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021544 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016172 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.055785 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037764 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.031578 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023948 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017145 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.033450 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026745 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.017216 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012414 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.055785 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038291 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.036122 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029927 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.019663 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.043058 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019259 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016172 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025946 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.013181 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.013920 | | 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | 0.012852 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.016468 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.033450 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.026745 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.017216 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012414 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.032924 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.026745 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019866 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.016276 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.190850 Printed all double excitations greater than 0.011960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4680 % Double Excitation Contribution : 8.5320 % ||T1||/||T2|| : 3.2742 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 | | 0.525846 | | 2 3 | 2 1 | 81 | | 0.300237 | | 3 2 | 1 1 | 49 | | 0.525846 | | 3 2 | 2 1 | 50 | | 0.300237 | | 4 1 | 1 3 | 33 | | 0.395695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.013362 | | 3 2 1 1 | 2 1 3 2 | 64 32 | 5148 | -0.012228 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.013362 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.035591 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.019428 | | 3 2 1 1 | 1 2 2 3 | 32 64 | 10364 | -0.012228 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019428 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.014409 | | 4 2 2 1 | 3 1 1 3 | 96 63 | 10264 | -0.012676 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024650 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.020629 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.023006 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.013304 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.013738 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | -0.011827 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.023006 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.013738 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.013304 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011827 | | 3 1 1 2 | 1 19 3 1 | 63 112 | 18267 | -0.012676 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.024650 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.020629 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.045415 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.021751 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.037255 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.027174 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.020975 | | 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.025802 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012979 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.030360 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013050 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.018329 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.018314 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.024771 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.016991 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.017200 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.038201 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.015543 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.014161 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.022975 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013067 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.012979 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.030360 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.013050 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.018329 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.018314 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.024771 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.016991 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.017200 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016263 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.024143 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.057528 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038546 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034726 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.028148 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018794 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014826 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.033897 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026048 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.018890 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014953 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.016263 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.024143 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.052695 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.036084 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.029526 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.021753 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.015872 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.052695 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.036084 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.029526 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.021753 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.015872 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.032002 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026310 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016066 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.057528 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.038546 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034726 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.028148 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.018794 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.038201 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.015543 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.014161 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.022975 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.013067 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.014826 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.032002 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.026310 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016066 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.033897 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.026048 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.018890 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.014953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.011684 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= 0.504687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414160 11.269862 2 0.501959 13.658996 3 0.504697 13.733516 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.024747361004543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3468 % Double Excitation Contribution : 74.6532 % ||T1||/||T2|| : 0.5827 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 | | -0.128422 | | 3 2 | 1 1 | 49 | | -0.128422 | | 4 1 | 1 3 | 33 | | 0.441147 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.583223 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.398332 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.398332 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.222944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.100691 Printed all double excitations greater than 0.172804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0646 % Double Excitation Contribution : 8.9354 % ||T1||/||T2|| : 3.1924 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 | | -0.573103 | | 2 3 | 2 1 | 81 | | -0.332863 | | 3 2 | 1 1 | 49 | | 0.573103 | | 3 2 | 2 1 | 50 | | 0.332863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.027403 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027403 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030860 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.014213 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.023880 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013424 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030860 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.014213 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.023880 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013424 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030860 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.023880 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.014213 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013424 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030860 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.023880 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.014213 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013424 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.013976 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.036053 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.015053 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.023507 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021540 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.028523 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.018942 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.020081 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.043048 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019256 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016169 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025941 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.013178 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013918 | | 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | -0.012850 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.013976 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.036053 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.015053 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.023507 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021540 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.028523 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.018942 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.020081 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021540 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016169 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012524 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.017546 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.026288 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.012420 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.055756 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038273 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.036113 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029919 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.019663 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.016462 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.032907 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026732 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019860 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.016271 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012359 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012524 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.017546 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.026288 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.012420 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.055756 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037746 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.031568 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023941 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017145 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021540 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016169 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.055756 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037746 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.031568 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023941 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017145 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.033434 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026732 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.017211 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012409 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.055756 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038273 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.036113 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029919 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.019663 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.043048 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019256 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016169 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025941 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.013178 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.013918 | | 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | 0.012850 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.016462 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.033434 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.026732 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.017211 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012409 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.032907 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.026732 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019860 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.016271 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.190856 Printed all double excitations greater than 0.011957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4721 % Double Excitation Contribution : 8.5279 % ||T1||/||T2|| : 3.2751 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 | | 0.525862 | | 2 3 | 2 1 | 81 | | 0.300245 | | 3 2 | 1 1 | 49 | | 0.525862 | | 3 2 | 2 1 | 50 | | 0.300245 | | 4 1 | 1 3 | 33 | | 0.395693 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.013358 | | 3 2 1 1 | 2 1 3 2 | 64 32 | 5148 | -0.012224 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.013358 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.035598 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.019429 | | 3 2 1 1 | 1 2 2 3 | 32 64 | 10364 | -0.012224 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019429 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.014406 | | 4 2 2 1 | 3 1 1 3 | 96 63 | 10264 | -0.012671 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024643 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.020623 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.023002 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.013303 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.013736 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | -0.011826 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.023002 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.013736 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.013303 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011826 | | 3 1 1 2 | 1 19 3 1 | 63 112 | 18267 | -0.012671 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.024643 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.020623 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.045409 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.021752 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.037252 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.027173 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | -0.020974 | | 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.025802 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012977 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.030354 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013044 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.018323 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.018310 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.024767 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.016987 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.017196 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.038192 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.015539 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.014159 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.022971 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013065 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.012977 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.030354 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.013044 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.018323 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.018310 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.024767 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.016987 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.017196 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016256 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.024137 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.057502 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038529 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034716 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.028141 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018793 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014822 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.033885 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026038 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.018886 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014950 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.016256 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.024137 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.052670 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.036069 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.029517 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.021748 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.015871 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.052670 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.036069 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.029517 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.021748 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.015871 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.031990 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026300 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016062 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.057502 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.038529 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034716 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.028141 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.018793 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.038192 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.015539 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.014159 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.022971 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.013065 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.014822 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.031990 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.026300 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016062 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.033885 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.026038 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.018886 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.014950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191282 Printed all double excitations greater than 0.011681 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= 0.501959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414186 11.270573 2 0.501963 13.659099 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.027482152104014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3562 % Double Excitation Contribution : 74.6438 % ||T1||/||T2|| : 0.5828 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 | | -0.128444 | | 3 2 | 1 1 | 49 | | -0.128444 | | 4 1 | 1 3 | 33 | | 0.441232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.583165 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.398321 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.398321 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.222939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.100710 Printed all double excitations greater than 0.172793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0646 % Double Excitation Contribution : 8.9354 % ||T1||/||T2|| : 3.1924 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 | | -0.573103 | | 2 3 | 2 1 | 81 | | -0.332863 | | 3 2 | 1 1 | 49 | | 0.573103 | | 3 2 | 2 1 | 50 | | 0.332863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.027403 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.027403 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030860 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.014213 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.023880 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013424 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030860 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.014213 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.023880 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013424 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030860 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.023880 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.014213 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013424 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030860 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.023880 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.014213 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013424 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.013976 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.036053 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.015053 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.023507 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021540 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.028523 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.018942 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.020081 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.043048 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019256 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016169 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025941 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.013178 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.013918 | | 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | -0.012850 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.013976 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.036053 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.015053 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.023507 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021540 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.028523 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.018942 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.020081 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021540 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016169 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012524 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.017546 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.026288 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.012420 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.055756 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038273 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.036113 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029919 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.019663 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.016462 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.032907 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.026732 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019860 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.016271 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012359 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012524 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.017546 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.026288 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.012420 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.055756 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037746 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.031568 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023941 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017145 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021540 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016169 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.055756 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037746 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.031568 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023941 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017145 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.033434 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.026732 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.017211 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012409 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.055756 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038273 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.036113 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029919 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.019663 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.043048 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019256 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016169 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025941 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.013178 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.013918 | | 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | 0.012850 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.016462 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.033434 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.026732 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.017211 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012409 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.032907 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.026732 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019860 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.016271 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.190856 Printed all double excitations greater than 0.011957 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414973 11.292002 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414967 11.291818 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.114478116389051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6435 % Double Excitation Contribution : 74.3565 % ||T1||/||T2|| : 0.5873 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 | | -0.128920 | | 3 2 | 1 1 | 49 | | -0.128920 | | 4 1 | 1 3 | 33 | | 0.444021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.581656 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.397736 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.397736 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.222878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.101279 Printed all double excitations greater than 0.172460 ******************************************************************************* -------------------------- 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= 0.503323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4142424066 11.2721092810 2 0.4807584987 13.0821042190 3 0.5002720952 13.6130961928 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.115202413047143 @@ 4 2 -124.048686320957131 @@ 4 3 -124.029172724376579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5545 % Double Excitation Contribution (+/-): 1.1004 % / 78.3451 % ||T1||/||T2|| : 0.5087 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 | | 0.272318 | | 2 3 | 2 1 | 81 | | 0.160477 | | 3 2 | 1 1 | 49 | | -0.272318 | | 3 2 | 2 1 | 50 | | -0.160477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.583023 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.410409 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.410409 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.090674 Printed all double excitations greater than 0.178264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9644 % Double Excitation Contribution (+/-): 0.4523 % / 1.5833 % ||T1||/||T2|| : 6.9372 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 | | 0.444553 | | 2 3 | 2 1 | 81 | | 0.264037 | | 3 2 | 1 1 | 49 | | 0.444553 | | 3 2 | 2 1 | 50 | | 0.264037 | | 4 1 | 1 3 | 33 | | 0.643115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6954 % Double Excitation Contribution (+/-): 0.2902 % / 2.0144 % ||T1||/||T2|| : 6.5108 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 | | -0.378161 | | 2 3 | 2 1 | 81 | | -0.220494 | | 3 2 | 1 1 | 49 | | -0.378161 | | 3 2 | 2 1 | 50 | | -0.220494 | | 4 1 | 1 3 | 33 | | 0.755535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.037787 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.037787 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.037796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197682 Printed all double excitations greater than 0.030362 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= 0.500272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414279 11.273095 2 0.480754 13.081991 3 0.500269 13.613011 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.029175847403906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5578 % Double Excitation Contribution (+/-): 1.1000 % / 78.3422 % ||T1||/||T2|| : 0.5087 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 | | 0.272335 | | 2 3 | 2 1 | 81 | | 0.160496 | | 3 2 | 1 1 | 49 | | -0.272335 | | 3 2 | 2 1 | 50 | | -0.160496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.583008 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.410405 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.410405 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.090681 Printed all double excitations greater than 0.178261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9638 % Double Excitation Contribution (+/-): 0.4525 % / 1.5836 % ||T1||/||T2|| : 6.9363 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 | | 0.444712 | | 2 3 | 2 1 | 81 | | 0.264130 | | 3 2 | 1 1 | 49 | | 0.444712 | | 3 2 | 2 1 | 50 | | 0.264130 | | 4 1 | 1 3 | 33 | | 0.642803 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6958 % Double Excitation Contribution (+/-): 0.2900 % / 2.0141 % ||T1||/||T2|| : 6.5115 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 | | -0.378007 | | 2 3 | 2 1 | 81 | | -0.220402 | | 3 2 | 1 1 | 49 | | -0.378007 | | 3 2 | 2 1 | 50 | | -0.220402 | | 4 1 | 1 3 | 33 | | 0.755753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.037790 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.037790 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.037806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197682 Printed all double excitations greater than 0.030359 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= 0.480754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414507 11.279308 2 0.480800 13.083239 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.048644605459259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6251 % Double Excitation Contribution (+/-): 1.0955 % / 78.2793 % ||T1||/||T2|| : 0.5097 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 | | 0.272771 | | 2 3 | 2 1 | 81 | | 0.160779 | | 3 2 | 1 1 | 49 | | -0.272771 | | 3 2 | 2 1 | 50 | | -0.160779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.582703 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.410295 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.410295 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.090830 Printed all double excitations greater than 0.178185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9696 % Double Excitation Contribution (+/-): 0.4512 % / 1.5792 % ||T1||/||T2|| : 6.9463 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 | | 0.444776 | | 2 3 | 2 1 | 81 | | 0.264170 | | 3 2 | 1 1 | 49 | | 0.444776 | | 3 2 | 2 1 | 50 | | 0.264170 | | 4 1 | 1 3 | 33 | | 0.642724 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.028498 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415273 11.300141 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415266 11.299962 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.114178831177995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8884 % Double Excitation Contribution (+/-): 1.0840 % / 78.0276 % ||T1||/||T2|| : 0.5138 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 | | 0.274485 | | 2 3 | 2 1 | 81 | | 0.161842 | | 3 2 | 1 1 | 49 | | -0.274485 | | 3 2 | 2 1 | 50 | | -0.161842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.581573 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.409784 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.409784 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.091408 Printed all double excitations greater than 0.177889 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1581438539 Total MP2 energy: -124.5075311249 Total CC2 energy: -124.5117667692 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3197586 | 8.70107 | 70178.898 | 97.23 | | ^1A1 | 2 | 0.3568556 | 9.71053 | 78320.752 | 97.40 | | ^1A1 | 3 | 0.5174984 | 14.08185 | 113577.775 | 96.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2867748 | 7.80354 | 62939.792 | 99.44 | | ^3A1 | 2 | 0.3253027 | 8.85194 | 71395.693 | 99.54 | | ^3A1 | 3 | 0.4700578 | 12.79092 | 103165.760 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2474636 | 6.73383 | 54311.972 | 97.07 | | ^1B1 | 2 | 0.3834616 | 10.43452 | 84160.095 | 96.93 | | ^1B1 | 3 | 0.5775322 | 15.71545 | 126753.665 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1407562 | 3.83017 | 30892.421 | 99.70 | | ^3B1 | 2 | 0.3668520 | 9.98255 | 80514.712 | 99.36 | | ^3B1 | 3 | 0.5659632 | 15.40064 | 124214.570 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2474636 | 6.73383 | 54311.972 | 97.07 | | ^1B2 | 2 | 0.3834616 | 10.43452 | 84160.095 | 96.93 | | ^1B2 | 3 | 0.5775322 | 15.71545 | 126753.665 | 96.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1407562 | 3.83017 | 30892.421 | 99.70 | | ^3B2 | 2 | 0.3668520 | 9.98255 | 80514.712 | 99.36 | | ^3B2 | 3 | 0.5659632 | 15.40064 | 124214.570 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5015051 | 13.64665 | 110067.656 | 93.95 | | ^1A2 | 2 | 0.5015688 | 13.64838 | 110081.635 | 94.53 | | ^1A2 | 3 | 0.5048832 | 13.73857 | 110809.049 | 95.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4807783 | 13.08264 | 105518.641 | 98.73 | | ^3A2 | 2 | 0.5008761 | 13.62953 | 109929.605 | 98.04 | | ^3A2 | 3 | 0.5027106 | 13.67945 | 110332.229 | 98.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1920081807 2 ^1A1 -124.1549111645 3 ^1A1 -123.9942683437 1 ^3A1 -124.2249919753 2 ^3A1 -124.1864640540 3 ^3A1 -124.0417089766 1 ^1B1 -124.2643032143 2 ^1B1 -124.1283051573 3 ^1B1 -123.9342345734 1 ^3B1 -124.3710105396 2 ^3B1 -124.1449147463 3 ^3B1 -123.9458035379 1 ^1B2 -124.2643032143 2 ^1B2 -124.1283051573 3 ^1B2 -123.9342345734 1 ^3B2 -124.3710105396 2 ^3B2 -124.1449147463 3 ^3B2 -123.9458035379 1 ^1A2 -124.0102616235 2 ^1A2 -124.0101979297 3 ^1A2 -124.0068835890 1 ^3A2 -124.0309884595 2 ^3A2 -124.0108906291 3 ^3A2 -124.0090561390 Total SCF energy: -124.1581438539 Total RSTAR energy: -124.5117667692 Total CCSD energy: -124.5166658257 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3216671 | 8.75301 | 70597.772 | 95.35 | | ^1A1 | 2 | 0.3558332 | 9.68271 | 78096.354 | 94.34 | | ^1A1 | 3 | 0.5055135 | 13.75572 | 110947.387 | 51.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2911525 | 7.92266 | 63900.596 | 99.07 | | ^3A1 | 2 | 0.3295926 | 8.96867 | 72337.208 | 99.16 | | ^3A1 | 3 | 0.4725335 | 12.85829 | 103709.122 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2474560 | 6.73362 | 54310.318 | 94.84 | | ^1B1 | 2 | 0.3839015 | 10.44649 | 84256.636 | 93.77 | | ^1B1 | 3 | 0.5653158 | 15.38303 | 124072.484 | 76.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1455093 | 3.95951 | 31935.597 | 99.49 | | ^3B1 | 2 | 0.3691677 | 10.04557 | 81022.954 | 98.85 | | ^3B1 | 3 | 0.5670493 | 15.43020 | 124452.924 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2474560 | 6.73362 | 54310.318 | 94.84 | | ^1B2 | 2 | 0.3839015 | 10.44649 | 84256.636 | 93.77 | | ^1B2 | 3 | 0.5653158 | 15.38303 | 124072.484 | 76.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1455093 | 3.95951 | 31935.597 | 99.49 | | ^3B2 | 2 | 0.3691677 | 10.04557 | 81022.954 | 98.85 | | ^3B2 | 3 | 0.5670493 | 15.43020 | 124452.924 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4389835 | 11.94535 | 96345.751 | 37.95 | | ^1A2 | 2 | 0.5071996 | 13.80160 | 111317.447 | 93.97 | | ^1A2 | 3 | 0.5091077 | 13.85352 | 111736.218 | 94.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4484213 | 12.20216 | 98417.094 | 40.55 | | ^3A2 | 2 | 0.4842349 | 13.17670 | 106277.274 | 98.56 | | ^3A2 | 3 | 0.5033227 | 13.69611 | 110466.568 | 98.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1949987070 2 ^1A1 -124.1608326530 3 ^1A1 -124.0111523314 1 ^3A1 -124.2255132870 2 ^3A1 -124.1870732499 3 ^3A1 -124.0441322950 1 ^1B1 -124.2692098083 2 ^1B1 -124.1327643429 3 ^1B1 -123.9513499892 1 ^3B1 -124.3711565388 2 ^3B1 -124.1474980788 3 ^3B1 -123.9496165733 1 ^1B2 -124.2692098083 2 ^1B2 -124.1327643429 3 ^1B2 -123.9513499892 1 ^3B2 -124.3711565388 2 ^3B2 -124.1474980788 3 ^3B2 -123.9496165733 1 ^1A2 -124.0776822790 2 ^1A2 -124.0094662120 3 ^1A2 -124.0075581533 1 ^3A2 -124.0682445447 2 ^3A2 -124.0324309303 3 ^3A2 -124.0133431020 Total SCF energy: -124.1581438539 Total RSTAR energy: -124.5166658257 Total CC3 energy: -124.5294448196 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3161788 | 8.60366 | 69393.229 | 94.43 | | ^1A1 | 2 | 0.3529554 | 9.60441 | 77464.763 | 93.38 | | ^1A1 | 3 | 0.4787454 | 13.02733 | 105072.475 | 21.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2866433 | 7.79996 | 62910.922 | 98.85 | | ^3A1 | 2 | 0.3276096 | 8.91471 | 71901.994 | 99.03 | | ^3A1 | 3 | 0.4700647 | 12.79111 | 103167.267 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2454768 | 6.67976 | 53875.919 | 94.16 | | ^1B1 | 2 | 0.3807307 | 10.36021 | 83560.732 | 92.71 | | ^1B1 | 3 | 0.5504386 | 14.97820 | 120807.313 | 51.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1459100 | 3.97041 | 32023.532 | 99.40 | | ^3B1 | 2 | 0.3659435 | 9.95783 | 80315.318 | 98.64 | | ^3B1 | 3 | 0.5576893 | 15.17550 | 122398.642 | 65.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2454768 | 6.67976 | 53875.919 | 94.16 | | ^1B2 | 2 | 0.3807307 | 10.36021 | 83560.732 | 92.71 | | ^1B2 | 3 | 0.5504386 | 14.97820 | 120807.313 | 51.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1459100 | 3.97041 | 32023.532 | 99.40 | | ^3B2 | 2 | 0.3659435 | 9.95783 | 80315.318 | 98.64 | | ^3B2 | 3 | 0.5576893 | 15.17550 | 122398.642 | 65.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4149667 | 11.29182 | 91074.663 | 25.64 | | ^1A2 | 2 | 0.5019627 | 13.65910 | 110168.070 | 91.06 | | ^1A2 | 3 | 0.5046975 | 13.73352 | 110768.288 | 91.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4152660 | 11.29996 | 91140.349 | 20.89 | | ^3A2 | 2 | 0.4808002 | 13.08324 | 105523.449 | 97.97 | | ^3A2 | 3 | 0.5002690 | 13.61301 | 109796.347 | 97.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2132660001 2 ^1A1 -124.1764893853 3 ^1A1 -124.0506993926 1 ^3A1 -124.2428015633 2 ^3A1 -124.2018352272 3 ^3A1 -124.0593801590 1 ^1B1 -124.2839680687 2 ^1B1 -124.1487141063 3 ^1B1 -123.9790061936 1 ^3B1 -124.3835348691 2 ^3B1 -124.1635013011 3 ^3B1 -123.9717555650 1 ^1B2 -124.2839680687 2 ^1B2 -124.1487141063 3 ^1B2 -123.9790061936 1 ^3B2 -124.3835348691 2 ^3B2 -124.1635013011 3 ^3B2 -123.9717555650 1 ^1A2 -124.1144781164 2 ^1A2 -124.0274821521 3 ^1A2 -124.0247473610 1 ^3A2 -124.1141788312 2 ^3A2 -124.0486446055 3 ^3A2 -124.0291758474 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 54657.817 13811.277 Date and time (Linux) : Wed Jan 22 16:32:28 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 11 minutes 3 seconds Total wall time used in DALTON: 3 hours 50 minutes 13 seconds Date and time (Linux) : Wed Jan 22 16:32:28 2020 Host name : nazare034.cluster