************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:39:54 2020 Host name : nazare040.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.44025908 Isotope 1 5 : 0.00000000 0.00000000 -0.75974092 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 -0.7597409172 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.810664 0.000000 1.000000 0.000000 IC 2.810664 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179807.69 MHz ( 5.997739 cm-1) @ Nuclear repulsion energy : 37.500000000000 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 0.16362716 0.41589873 1.38728882 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.48 seconds Total CPU time used in HERMIT: 4.82 seconds Total wall time used in HERMIT: 1.23 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 -26.396559 -7.903953 -1.761153 -0.722407 -0.299380 -0.101648 Huckel EWMO eigenvalues for symmetry : 2 -0.858140 -0.181760 Huckel EWMO eigenvalues for symmetry : 3 -0.858140 -0.181760 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:39:55 2020 Host name : nazare040.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.19 seconds WALL time used in FORMSUP is 0.61 seconds @ 1 -120.799243669 6.79D+00 -1.21D+02 5 1 1 0 Virial theorem: -V/T = 1.943981 @ MULPOP B -0.98; F 0.98; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -121.813217620 2.00D+00 -1.01D+00 5 1 1 0 Virial theorem: -V/T = 1.903912 @ MULPOP B -0.63; F 0.63; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -121.907992988 4.09D-01 -9.48D-02 5 1 1 0 Virial theorem: -V/T = 1.929808 @ MULPOP B -0.63; F 0.63; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -121.915999171 9.12D-02 -8.01D-03 5 1 1 0 Virial theorem: -V/T = 1.926270 @ MULPOP B -0.53; F 0.53; ----------------------------------------------------------------------------- @ 5 -121.916763691 2.02D-02 -7.65D-04 5 1 1 0 Virial theorem: -V/T = 1.926669 @ MULPOP B -0.50; F 0.50; ----------------------------------------------------------------------------- @ 6 -121.916836253 5.27D-03 -7.26D-05 5 1 1 0 Virial theorem: -V/T = 1.926643 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 7 -121.916840889 9.62D-04 -4.64D-06 5 1 1 0 Virial theorem: -V/T = 1.926667 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 8 -121.916841086 1.28D-04 -1.96D-07 5 1 1 0 Virial theorem: -V/T = 1.926662 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 9 -121.916841088 1.48D-05 -2.38D-09 5 1 1 0 Virial theorem: -V/T = 1.926662 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 10 -121.916841088 1.54D-06 -2.24D-11 5 1 1 0 Virial theorem: -V/T = 1.926662 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 11 -121.916841088 3.14D-07 1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -121.916841088031 3.14D-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 -26.51468922 -7.83186673 -1.88819193 -0.93982035 -0.34538494 0.09406418 0.17173675 0.35644522 0.37922883 0.44807221 0.57727300 0.66045189 0.95191060 1.03557130 1.18571163 1.19961426 1.34696519 1.39301061 1.73540045 2.05998330 2.15161427 2.39914805 2.40904520 2.88592864 2.98791477 2 B1 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174 0.90282498 1.23261530 1.23301289 1.43543046 1.77131125 2.19906469 2.68636595 3.33491795 3.54956849 3.83367876 3.93905080 4.17377971 4.71371706 5.28315034 5.54383227 6.40588316 3 B2 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174 0.90282498 1.23261530 1.23301289 1.43543046 1.77131125 2.19906469 2.68636595 3.33491795 3.54956849 3.83367876 3.93905080 4.17377971 4.71371706 5.28315034 5.54383227 6.40588316 4 A2 0.37922883 1.03557130 1.18571163 2.15161427 2.40904520 3.42551689 3.66153970 4.20863438 5.00467421 5.64314449 7.53079597 11.82293079 12.65698066 15.29195635 16.26632192 31.54383856 E(LUMO) : 0.09406418 au (symmetry 1) - E(HOMO) : -0.34538494 au (symmetry 1) ------------------------------------------ gap : 0.43944912 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.513 0.944 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -121.916841088031 @ Nuclear repulsion: 37.500000000000 @ Electronic energy: -159.416841088031 @ Final gradient norm: 0.000000314067 Date and time (Linux) : Wed Jan 22 09:39:56 2020 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0017 -0.9810 0.0646 -0.0350 -0.0062 0.0919 -0.0847 2 B :s -0.0044 -0.0154 -0.8384 0.7792 -0.6768 0.5248 -0.6228 3 B :s 0.0134 -0.1897 0.1347 0.4139 0.2538 2.1753 -3.2282 4 B :s 0.0015 0.0410 0.5156 -0.5889 -0.0127 -4.3537 6.9053 5 B :s 0.0013 0.0039 0.2437 -0.2580 -0.3609 -6.0600 6.1452 6 B :pz -0.0043 -0.2868 -0.9464 1.3000 0.7352 -0.2029 0.2857 7 B :pz 0.0099 0.0796 0.2724 -0.0434 -0.0433 -1.4381 -0.4866 8 B :pz 0.0026 0.1404 0.4704 -0.6075 -0.2059 2.1524 2.9947 9 B :pz 0.0011 0.0736 0.2410 -0.3379 -0.1024 -0.9990 -1.5421 10 B :dxx -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242 11 B :dyy -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242 12 B :dzz 0.0001 -0.0182 -0.0276 0.0509 0.0080 -0.1687 0.0884 13 B :dxx -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209 14 B :dyy -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209 15 B :dzz -0.0001 0.0416 0.0056 -0.0086 0.0529 0.8460 -1.2725 16 B :dxx 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503 17 B :dyy 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503 18 B :dzz -0.0000 0.0013 -0.0021 0.0096 0.0483 1.1689 -1.3823 19 B :fxxz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192 20 B :fyyz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192 21 B :fzzz -0.0003 -0.0110 -0.0152 0.0158 0.0073 -0.0054 -0.0328 22 B :fxxz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275 23 B :fyyz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275 24 B :fzzz -0.0002 0.0049 -0.0044 0.0027 0.0126 -0.2831 -0.2653 25 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509 26 B :g500 -0.0000 0.0014 0.0006 -0.0022 -0.0043 -0.0943 0.1017 27 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913 28 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509 29 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913 30 B :g500 0.0001 -0.0036 -0.0024 0.0063 -0.0007 -0.0407 0.0376 31 F :s -1.0021 0.0087 0.0065 0.0063 0.0013 -0.0079 -0.0078 32 F :s -0.0152 -0.1000 -1.0188 -0.0105 0.1894 0.0490 0.0644 33 F :s -0.0014 -0.0081 0.0053 -0.0112 0.0215 0.1299 0.2196 34 F :s -0.0077 0.2541 0.1579 -0.6873 -0.1035 1.0381 0.2938 35 F :s 0.0083 -0.0974 0.0854 -0.0121 -0.2354 0.6175 -3.1150 36 F :pz 0.0152 0.1017 0.2028 -1.1295 -0.0082 0.1359 0.0250 37 F :pz -0.0069 0.0131 0.0016 -0.0637 -0.0120 0.0165 -0.0779 38 F :pz 0.0014 -0.2332 -0.0894 0.6298 0.1309 -0.5031 0.5214 39 F :pz -0.0041 -0.0134 -0.0378 0.0859 0.1089 -0.1005 0.7986 43 F :dxx 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111 44 F :dyy 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111 45 F :dzz 0.0018 -0.0233 -0.0248 0.0354 0.0192 0.0073 0.0362 46 F :dxx -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998 47 F :dyy -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998 48 F :dzz -0.0015 0.0310 -0.0046 -0.0924 0.0023 0.1647 0.0794 52 F :fxxz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378 53 F :fyyz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378 54 F :fzzz -0.0004 0.0110 0.0051 -0.0350 -0.0061 0.0212 -0.0190 Orbital 8 9 10 11 12 13 14 1 B :s -0.0155 0.0000 0.2051 -0.1549 -0.2913 -0.1188 0.0000 2 B :s -0.3350 0.0000 0.7198 -0.3324 -1.4068 -1.0821 0.0000 3 B :s -3.6045 -0.0000 6.5101 -7.5161 -11.5493 2.1380 0.0000 4 B :s -20.8718 0.0000 -4.5421 23.6333 -19.8515 42.5118 0.0000 5 B :s -3.0311 -0.0000 -7.8019 7.0119 -0.6586 4.8866 -0.0000 6 B :pz 0.0554 -0.0000 0.2806 -0.5661 -0.3160 -0.2445 -0.0000 7 B :pz -7.0398 -0.0000 -1.4442 -0.6122 -6.6571 13.2043 0.0000 8 B :pz 2.9873 -0.0000 7.3483 9.3042 11.0156 -9.0011 -0.0000 9 B :pz -0.3505 0.0000 -1.1229 -1.1701 0.4268 0.7401 0.0000 10 B :dxx -0.0023 -0.1388 -0.3131 0.2843 0.2807 0.2364 -0.2733 11 B :dyy -0.0023 0.1388 -0.3131 0.2843 0.2807 0.2364 0.2733 12 B :dzz -0.1703 -0.0000 -0.2909 0.2047 0.7834 0.3209 0.0000 13 B :dxx 0.8398 0.7582 2.5284 -3.0360 -1.6463 -2.7589 2.1340 14 B :dyy 0.8398 -0.7582 2.5284 -3.0360 -1.6463 -2.7589 -2.1340 15 B :dzz -0.8207 0.0000 2.2667 -2.7977 -3.7355 0.8347 0.0000 16 B :dxx 1.6955 -0.6629 1.8152 -2.5163 0.4192 -2.5178 -0.5199 17 B :dyy 1.6955 0.6629 1.8152 -2.5163 0.4192 -2.5178 0.5199 18 B :dzz 0.3182 -0.0000 2.8577 -2.0550 2.6138 -1.5768 -0.0000 19 B :fxxz 0.0643 -0.0055 -0.0076 -0.0687 -0.0847 -0.0711 0.0191 20 B :fyyz 0.0643 0.0055 -0.0076 -0.0687 -0.0847 -0.0711 -0.0191 21 B :fzzz -0.0111 0.0000 -0.0044 -0.0835 0.0290 0.0514 0.0000 22 B :fxxz -1.1288 -0.0313 -0.4254 -0.5362 -2.2412 2.5666 0.2792 23 B :fyyz -1.1288 0.0313 -0.4254 -0.5362 -2.2412 2.5666 -0.2792 24 B :fzzz -1.3407 0.0000 -0.3899 -0.5785 -1.8655 2.9163 0.0000 25 B :g500 -0.0243 -0.0639 -0.1054 0.1168 0.0641 0.1097 -0.1584 26 B :g500 -0.0486 -0.0000 -0.2109 0.2335 0.1282 0.2195 0.0000 27 B :g500 -0.0012 -0.0693 -0.1964 0.2024 0.3035 0.0759 -0.1250 28 B :g500 -0.0243 0.0639 -0.1054 0.1168 0.0641 0.1097 0.1584 29 B :g500 -0.0012 0.0693 -0.1964 0.2024 0.3035 0.0759 0.1250 30 B :g500 0.0109 -0.0000 -0.0846 0.0856 0.2876 -0.0157 -0.0000 31 F :s 0.0290 -0.0000 -0.0459 -0.0386 0.0128 -0.0295 -0.0000 32 F :s 0.0563 -0.0000 -0.3651 -0.3452 0.0956 -0.2534 0.0000 33 F :s -0.2873 -0.0000 0.5648 0.6291 -0.6245 0.1010 -0.0000 34 F :s 2.2044 0.0000 1.6463 1.1374 -2.6874 -3.4582 -0.0000 35 F :s 24.9045 -0.0000 -10.8180 -13.4731 35.1225 -40.6182 -0.0000 36 F :pz 0.1765 0.0000 -0.2321 0.0060 0.1290 0.1813 0.0000 37 F :pz -0.0001 0.0000 -0.0138 -0.1511 -0.0948 0.0847 -0.0000 38 F :pz -2.0558 -0.0000 -0.1583 1.1377 -0.9623 2.8871 0.0000 39 F :pz -4.1345 0.0000 0.4570 1.6517 -14.3838 6.3148 0.0000 40 F :dxx -0.0111 -0.0013 0.0148 0.0171 -0.0070 0.0092 0.0060 41 F :dyy -0.0111 0.0013 0.0148 0.0171 -0.0070 0.0092 -0.0060 42 F :dzz -0.0106 0.0000 0.0181 0.0040 -0.0026 0.0099 0.0000 43 F :dxx -0.0221 -0.0041 0.0398 0.0457 -0.0350 0.0166 0.0117 44 F :dyy -0.0221 0.0041 0.0398 0.0457 -0.0350 0.0166 -0.0117 45 F :dzz -0.0069 0.0000 0.0390 0.0500 -0.0994 -0.0442 -0.0000 46 F :dxx -0.4121 0.0125 0.6651 0.7047 -0.9195 0.4143 -0.1063 47 F :dyy -0.4121 -0.0125 0.6651 0.7047 -0.9195 0.4143 0.1063 48 F :dzz -0.2347 0.0000 0.6897 0.4624 -0.0749 0.1927 -0.0000 52 F :fxxz 0.0530 -0.0044 -0.0097 -0.0940 -0.0905 -0.0464 0.0172 53 F :fyyz 0.0530 0.0044 -0.0097 -0.0940 -0.0905 -0.0464 -0.0172 54 F :fzzz 0.0652 0.0000 -0.0068 -0.0503 -0.1116 -0.0863 -0.0000 56 F :g500 -0.0091 -0.0000 0.0105 0.0145 -0.0080 0.0072 -0.0000 57 F :g500 -0.0049 -0.0001 0.0134 0.0084 -0.0058 0.0021 0.0015 59 F :g500 -0.0049 0.0001 0.0134 0.0084 -0.0058 0.0021 -0.0015 Orbital 15 10 B :dxx -0.2584 11 B :dyy 0.2584 13 B :dxx 1.0726 14 B :dyy -1.0726 16 B :dxx -0.2495 17 B :dyy 0.2495 19 B :fxxz -0.0605 20 B :fyyz 0.0605 22 B :fxxz -0.6212 23 B :fyyz 0.6212 25 B :g500 -0.0955 27 B :g500 -0.1834 28 B :g500 0.0955 29 B :g500 0.1834 46 F :dxx 0.4274 47 F :dyy -0.4274 52 F :fxxz -0.0662 53 F :fyyz 0.0662 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000 2 B :px -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000 3 B :px -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000 4 B :px -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 -0.0000 5 B :dxz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000 6 B :dxz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000 7 B :dxz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000 8 B :fxxx 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266 9 B :fxyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798 10 B :fxzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 0.0000 11 B :fxxx 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179 12 B :fxyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537 13 B :fxzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000 14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054 15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161 16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 -0.0000 17 F :px 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000 18 F :px -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000 19 F :px -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000 20 F :px -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000 21 F :dxz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000 22 F :dxz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 -0.0000 23 F :dxz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000 27 F :fxxx 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012 28 F :fxyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035 29 F :fxzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 -0.0000 32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000 Orbital 8 9 10 11 1 B :px -0.0914 0.9600 0.6298 0.0130 2 B :px -3.1686 -5.4036 4.1849 -4.1124 3 B :px -7.9016 4.4222 5.3053 -8.5048 4 B :px 0.5687 -1.0551 -0.3894 0.3856 5 B :dxz -1.5601 -0.0571 -0.3468 -0.3904 6 B :dxz 3.0085 -4.0326 8.3438 -2.3706 7 B :dxz -1.7804 -1.5733 0.9395 -0.8264 8 B :fxxx 0.1791 -0.0196 -0.1032 0.2516 9 B :fxyy 0.1791 -0.0196 -0.1032 0.2516 10 B :fxzz -0.1848 -0.2431 0.2248 0.1107 11 B :fxxx 0.9166 -1.1146 -0.4562 0.8737 12 B :fxyy 0.9166 -1.1146 -0.4562 0.8737 13 B :fxzz -0.1077 -2.5838 1.4990 0.8742 14 B :g500 -0.4302 0.1280 -0.4344 0.1074 15 B :g500 -0.4302 0.1280 -0.4344 0.1074 16 B :g500 -0.5422 0.0105 -0.2768 0.1659 17 F :px -0.3086 0.0957 -0.5317 0.4502 18 F :px -0.4669 -1.1272 1.5869 0.9114 19 F :px 5.3869 7.1033 -10.4548 -1.6630 20 F :px 3.6825 6.1120 -5.5273 4.4978 21 F :dxz -0.0236 -0.0311 0.0271 -0.0501 22 F :dxz 0.0174 -0.0216 -0.0992 -0.0070 23 F :dxz -1.4836 -0.9680 0.4712 -2.7604 24 F :fxxx -0.0041 -0.0112 0.0167 0.0152 25 F :fxyy -0.0041 -0.0112 0.0167 0.0152 26 F :fxzz 0.0029 -0.0038 0.0166 0.0084 27 F :fxxx -0.2029 -0.4590 0.6805 0.3435 28 F :fxyy -0.2029 -0.4590 0.6805 0.3435 29 F :fxzz -0.0789 -0.4254 0.6168 0.6584 30 F :g500 -0.0167 -0.0120 0.0376 -0.0101 31 F :g500 -0.0167 -0.0120 0.0376 -0.0101 32 F :g500 -0.0313 -0.0139 0.0345 -0.0379 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000 2 B :py -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000 3 B :py -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000 4 B :py -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 0.0000 5 B :dyz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000 6 B :dyz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000 7 B :dyz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000 8 B :fxxy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798 9 B :fyyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266 10 B :fyzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 -0.0000 11 B :fxxy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537 12 B :fyyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179 13 B :fyzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000 14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161 15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054 16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 0.0000 17 F :py 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000 18 F :py -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000 19 F :py -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000 20 F :py -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000 21 F :dyz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000 22 F :dyz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 0.0000 23 F :dyz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000 27 F :fxxy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035 28 F :fyyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012 29 F :fyzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 0.0000 32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000 Orbital 8 9 10 11 1 B :py -0.0914 0.9600 0.6298 0.0130 2 B :py -3.1686 -5.4036 4.1849 -4.1124 3 B :py -7.9016 4.4222 5.3053 -8.5048 4 B :py 0.5687 -1.0551 -0.3894 0.3856 5 B :dyz -1.5601 -0.0571 -0.3468 -0.3904 6 B :dyz 3.0085 -4.0326 8.3438 -2.3706 7 B :dyz -1.7804 -1.5733 0.9395 -0.8264 8 B :fxxy 0.1791 -0.0196 -0.1032 0.2516 9 B :fyyy 0.1791 -0.0196 -0.1032 0.2516 10 B :fyzz -0.1848 -0.2431 0.2248 0.1107 11 B :fxxy 0.9166 -1.1146 -0.4562 0.8737 12 B :fyyy 0.9166 -1.1146 -0.4562 0.8737 13 B :fyzz -0.1077 -2.5838 1.4990 0.8742 14 B :g500 -0.4302 0.1280 -0.4344 0.1074 15 B :g500 -0.4302 0.1280 -0.4344 0.1074 16 B :g500 -0.5422 0.0105 -0.2768 0.1659 17 F :py -0.3086 0.0957 -0.5317 0.4502 18 F :py -0.4669 -1.1272 1.5869 0.9114 19 F :py 5.3869 7.1033 -10.4548 -1.6630 20 F :py 3.6825 6.1120 -5.5273 4.4978 21 F :dyz -0.0236 -0.0311 0.0271 -0.0501 22 F :dyz 0.0174 -0.0216 -0.0992 -0.0070 23 F :dyz -1.4836 -0.9680 0.4712 -2.7604 24 F :fxxy -0.0041 -0.0112 0.0167 0.0152 25 F :fyyy -0.0041 -0.0112 0.0167 0.0152 26 F :fyzz 0.0029 -0.0038 0.0166 0.0084 27 F :fxxy -0.2029 -0.4590 0.6805 0.3435 28 F :fyyy -0.2029 -0.4590 0.6805 0.3435 29 F :fyzz -0.0789 -0.4254 0.6168 0.6584 30 F :g500 -0.0167 -0.0120 0.0376 -0.0101 31 F :g500 -0.0167 -0.0120 0.0376 -0.0101 32 F :g500 -0.0313 -0.0139 0.0345 -0.0379 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2776 -0.5466 -0.5169 -0.0902 -1.7874 -0.0000 0.4976 2 B :dxy -1.5165 4.2680 2.1452 3.9296 5.8432 0.0000 -0.1659 3 B :dxy 1.3258 -1.0399 -0.4990 -0.4209 -0.7618 -0.0000 0.0526 4 B :fxyz 0.0109 0.0381 -0.1210 0.5911 -0.4569 -0.0000 0.0237 5 B :fxyz 0.0626 0.5584 -1.2424 1.1656 -0.5373 -0.0000 0.7902 6 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 -0.2893 -0.0100 7 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 0.2893 -0.0100 8 B :g500 0.1386 -0.2500 -0.3669 0.0894 -0.8869 -0.0000 1.0077 9 F :dxy 0.0027 0.0120 -0.0003 -0.0333 0.0010 -0.0000 -0.0436 10 F :dxy 0.0082 0.0234 -0.0027 -0.0634 -0.0341 0.0000 0.0981 11 F :dxy -0.0249 -0.2126 0.8548 -3.0087 1.6427 0.0000 -1.6174 12 F :fxyz -0.0019 -0.0051 0.0114 -0.0219 0.0240 -0.0000 -0.0135 13 F :fxyz 0.0089 0.0344 -0.1324 0.3903 -0.2311 -0.0000 0.3020 14 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 0.0038 -0.0407 15 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 -0.0038 -0.0407 16 F :g500 0.0001 0.0030 0.0042 -0.0299 0.0170 0.0000 -0.0382 Orbital 8 9 10 1 B :dxy 0.7833 0.0980 -0.8599 2 B :dxy 2.1925 -5.2890 -0.8487 3 B :dxy -0.1265 0.5083 0.0287 4 B :fxyz 2.1173 0.6395 -0.4254 5 B :fxyz 0.7248 0.1295 -0.4894 6 B :g500 -0.1580 0.6989 -0.0195 7 B :g500 -0.1580 0.6989 -0.0195 8 B :g500 0.8742 0.8956 0.0528 9 F :dxy -0.0128 -0.0394 -0.1474 10 F :dxy 0.2953 0.0472 -0.0260 11 F :dxy -3.5984 -0.8605 1.9565 12 F :fxyz -0.0315 -0.0123 0.0900 13 F :fxyz 0.6971 0.4154 -1.4035 14 F :g500 -0.0299 -0.0238 -0.0912 15 F :g500 -0.0299 -0.0238 -0.0912 16 F :g500 -0.0975 -0.0359 -0.0660 Total CPU time used in SIRIUS : 2.62 seconds Total wall time used in SIRIUS : 0.97 seconds Date and time (Linux) : Wed Jan 22 09:39:56 2020 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -122.3335065841627625 Iter. 1: Coupled cluster CC2 energy : -122.3334871265084018 Iter. 2: Coupled cluster CC2 energy : -122.3350873470409681 Iter. 3: Coupled cluster CC2 energy : -122.3352158962885028 Iter. 4: Coupled cluster CC2 energy : -122.3351575602203809 Iter. 5: Coupled cluster CC2 energy : -122.3351531432722226 Iter. 6: Coupled cluster CC2 energy : -122.3351556978941090 Iter. 7: Coupled cluster CC2 energy : -122.3351556945174394 CC2 energy converged to within 0.10D-07 is -122.335155694517 Final 2-norm of the CC vector function: 1.06602360D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.9168410880 Total MP2 energy: -122.3335065842 Total CC2 energy: -122.3351556945 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2595179281 7.0618420505 2 0.3335299955 9.0758128534 3 0.4799344592 13.0596809656 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.075637766431129 @@ 1 2 -122.001625699006851 @@ 1 3 -121.855221235291353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5140 % Double Excitation Contribution : 2.4860 % ||T1||/||T2|| : 6.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.973790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073489 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.055201 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.052701 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.043895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7116 % Double Excitation Contribution : 2.2884 % ||T1||/||T2|| : 6.5344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.976274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057223 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.085394 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.036669 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.039197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4559 % Double Excitation Contribution : 2.5441 % ||T1||/||T2|| : 6.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.976381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.037993 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.074171 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.034302 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.034795 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.046718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031901 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2401937700 6.5360049595 2 0.2984647458 8.1216388712 3 0.4437378700 12.0747216696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.094961924548926 @@ 1 2 -122.036690948714735 @@ 1 3 -121.891417824500152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4931 % Double Excitation Contribution (+/-): 0.0835 % / 0.4234 % ||T1||/||T2|| : 14.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028384 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.025282 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.016811 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.014824 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.019042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5882 % Double Excitation Contribution (+/-): 0.0525 % / 0.3593 % ||T1||/||T2|| : 15.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030054 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.017365 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.014641 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022865 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.013114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5014 % Double Excitation Contribution (+/-): 0.0712 % / 0.4274 % ||T1||/||T2|| : 14.1268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.965732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.034427 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.022595 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | 0.014241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014122 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2664931459 7.2516473820 2 0.4482936347 12.1986903323 3 0.5345981165 14.5471547467 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.068662548633228 @@ 2 2 -121.886862059833732 @@ 2 3 -121.800557577990190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7092 % Double Excitation Contribution : 3.2908 % ||T1||/||T2|| : 5.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.974835 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085003 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.080990 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.063620 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.040839 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.043418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6971 % Double Excitation Contribution : 2.3029 % ||T1||/||T2|| : 6.5134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.976958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.041239 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.035155 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.046171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6451 % Double Excitation Contribution : 3.3549 % ||T1||/||T2|| : 5.3672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.969347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039018 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073467 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.063010 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.045689 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.057866 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.046685 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | 0.041527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036633 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268777208 6.1736568283 2 0.3771551896 10.2629147722 3 0.5246405384 14.2761952618 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.108277973755321 @@ 2 2 -121.958000504871990 @@ 2 3 -121.810515156144987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6165 % Double Excitation Contribution (+/-): 0.0543 % / 0.3292 % ||T1||/||T2|| : 16.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908887 | | 2 1 | 2 5 | 126 | | -0.360741 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020125 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024333 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015331 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.015045 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.013237 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.013839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5178 % Double Excitation Contribution (+/-): 0.0691 % / 0.4131 % ||T1||/||T2|| : 14.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.380608 | | 2 1 | 2 5 | 126 | | 0.885689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024103 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.020351 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017187 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.017023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4267 % Double Excitation Contribution (+/-): 0.0736 % / 0.4996 % ||T1||/||T2|| : 13.1697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.960743 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.024724 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.031466 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.018568 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.016532 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.015256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015143 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2664931459 7.2516473820 2 0.4482936347 12.1986903323 3 0.5345981165 14.5471547468 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.068662548633199 @@ 3 2 -121.886862059833845 @@ 3 3 -121.800557577988329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7092 % Double Excitation Contribution : 3.2908 % ||T1||/||T2|| : 5.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.974835 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085003 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.080990 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.063620 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.040839 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.043418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6971 % Double Excitation Contribution : 2.3029 % ||T1||/||T2|| : 6.5134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.976958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.041239 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.035155 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.046171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6451 % Double Excitation Contribution : 3.3549 % ||T1||/||T2|| : 5.3672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.969347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039018 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073467 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.063010 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.045689 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.057866 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.046685 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | 0.041527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036633 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268777208 6.1736568283 2 0.3771551896 10.2629147722 3 0.5246405384 14.2761952618 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.108277973755307 @@ 3 2 -121.958000504871933 @@ 3 3 -121.810515156143396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6165 % Double Excitation Contribution (+/-): 0.0543 % / 0.3292 % ||T1||/||T2|| : 16.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908887 | | 3 1 | 2 5 | 126 | | -0.360741 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020125 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024333 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015331 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.015045 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.013237 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.013839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5178 % Double Excitation Contribution (+/-): 0.0691 % / 0.4131 % ||T1||/||T2|| : 14.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.380608 | | 3 1 | 2 5 | 126 | | 0.885689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024103 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.020351 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017187 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.017023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4267 % Double Excitation Contribution (+/-): 0.0736 % / 0.4996 % ||T1||/||T2|| : 13.1697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.960743 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.024724 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.031466 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.018568 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.016532 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.015256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015143 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4691062276 12.7650297942 2 0.9166489102 24.9432856814 3 0.9253757965 25.1807563361 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.866049466928416 @@ 4 2 -121.418506784304441 @@ 4 3 -121.409779898057693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3869 % Double Excitation Contribution : 3.6131 % ||T1||/||T2|| : 5.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.978784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.071722 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.038716 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.038714 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.038573 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.066022 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.054404 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.064066 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.040464 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | 0.040259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5944 % Double Excitation Contribution : 89.4056 % ||T1||/||T2|| : 0.3442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.212617 | | 3 2 | 1 1 | 81 | | -0.212617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.942875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.065098 Printed all double excitations greater than 0.189109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7642 % Double Excitation Contribution : 5.2358 % ||T1||/||T2|| : 4.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.963482 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 16 6 1 3 | 16 116 | 67422 | 0.049366 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.047453 | | 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | -0.050839 | | 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.053972 | | 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.053972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045764 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 3 9.41224880D-01 2.41499300D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.45575827 2 0.91524962 3 0.94122488 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00241499 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557584190 12.4018174468 2 0.9152493508 24.9052017319 3 0.9254916134 25.1839078765 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.879397275500210 @@ 4 2 -121.419906343739939 @@ 4 3 -121.409664081074226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5532 % Double Excitation Contribution (+/-): 0.0610 % / 0.3858 % ||T1||/||T2|| : 14.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.991566 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.023541 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.024498 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.019096 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.015198 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.016165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6623 % Double Excitation Contribution (+/-): 0.1401 % / 73.1976 % ||T1||/||T2|| : 0.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.349814 | | 3 2 | 1 1 | 81 | | 0.349816 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.853594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.103271 Printed all double excitations greater than 0.171275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0801 % Double Excitation Contribution (+/-): 0.6081 % / 1.3118 % ||T1||/||T2|| : 7.1475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.978867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.013529 | | 3 2 1 1 | 2 1 5 4 | 126 94 | (-) 21144 | 0.010657 | | 3 2 1 1 | 3 1 5 4 | 127 94 | (-) 21145 | 0.006832 | | 3 2 1 1 | 2 2 5 4 | 126 95 | (-) 21370 | -0.008059 | | 3 2 1 1 | 1 3 5 4 | 125 96 | (-) 21595 | 0.006559 | | 3 2 1 1 | 2 3 5 4 | 126 96 | (-) 21596 | -0.005657 | | 3 2 1 1 | 3 3 5 4 | 127 96 | (-) 21597 | -0.005809 | | 3 2 1 1 | 1 6 5 4 | 125 99 | (-) 22273 | 0.006123 | | 3 2 1 1 | 2 6 5 4 | 126 99 | (-) 22274 | -0.007099 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.013529 | | 3 2 1 1 | 2 1 4 5 | 95 125 | (+) 28119 | 0.005685 | | 3 2 1 1 | 3 1 4 5 | 96 125 | (-) 28120 | -0.006559 | | 3 2 1 1 | 6 1 4 5 | 99 125 | (-) 28123 | -0.006123 | | 3 2 1 1 | 1 2 4 5 | 94 126 | (+) 28344 | -0.005685 | | 3 2 1 1 | 1 2 4 5 | 94 126 | (-) 28344 | -0.010657 | | 3 2 1 1 | 2 2 4 5 | 95 126 | (-) 28345 | 0.008059 | | 3 2 1 1 | 3 2 4 5 | 96 126 | (-) 28346 | 0.005657 | | 3 2 1 1 | 6 2 4 5 | 99 126 | (+) 28349 | 0.005785 | | 3 2 1 1 | 6 2 4 5 | 99 126 | (-) 28349 | 0.007099 | | 3 2 1 1 | 1 3 4 5 | 94 127 | (-) 28570 | -0.006832 | | 3 2 1 1 | 3 3 4 5 | 96 127 | (-) 28572 | 0.005809 | | 3 2 1 1 | 2 6 4 5 | 95 130 | (+) 29249 | -0.005785 | | 1 2 3 1 | 40 1 1 4 | 211 94 | (+) 21229 | -0.015433 | | 1 2 3 1 | 40 2 1 4 | 211 95 | (+) 21455 | 0.012227 | | 1 2 3 1 | 40 3 1 4 | 211 96 | (+) 21681 | 0.023042 | | 1 2 3 1 | 40 5 1 4 | 211 98 | (+) 22133 | -0.019234 | | 1 2 3 1 | 40 7 1 4 | 211 100 | (+) 22585 | 0.012910 | | 1 2 3 1 | 40 9 1 4 | 211 102 | (+) 23037 | 0.009531 | | 1 2 3 1 | 40 10 1 4 | 211 103 | (+) 23263 | -0.008177 | | 1 2 3 1 | 40 11 1 4 | 211 104 | (+) 23489 | 0.007622 | | 3 1 1 2 | 1 1 4 1 | 94 156 | (+) 35124 | -0.015433 | | 3 1 1 2 | 2 1 4 1 | 95 156 | (+) 35125 | 0.012227 | | 3 1 1 2 | 3 1 4 1 | 96 156 | (+) 35126 | 0.023042 | | 3 1 1 2 | 5 1 4 1 | 98 156 | (+) 35128 | -0.019234 | | 3 1 1 2 | 7 1 4 1 | 100 156 | (+) 35130 | 0.012910 | | 3 1 1 2 | 9 1 4 1 | 102 156 | (+) 35132 | 0.009531 | | 3 1 1 2 | 10 1 4 1 | 103 156 | (+) 35133 | -0.008177 | | 3 1 1 2 | 11 1 4 1 | 104 156 | (+) 35134 | -0.007622 | | 4 1 1 1 | 14 23 2 2 | 30 78 | (-) 62040 | -0.006830 | | 4 1 1 1 | 2 24 2 2 | 18 79 | (-) 62170 | -0.006913 | | 4 1 1 1 | 6 24 2 2 | 22 79 | (-) 62174 | 0.007199 | | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | 0.020691 | | 4 1 1 1 | 13 6 1 3 | 13 116 | (-) 67419 | 0.006799 | | 4 1 1 1 | 14 6 1 3 | 14 116 | (-) 67420 | 0.013848 | | 4 1 1 1 | 16 6 1 3 | 16 116 | (-) 67422 | -0.024452 | | 4 1 1 1 | 2 6 2 3 | 18 116 | (-) 67424 | 0.009989 | | 4 1 1 1 | 3 6 2 3 | 19 116 | (-) 67425 | 0.015898 | | 4 1 1 1 | 6 6 2 3 | 22 116 | (-) 67428 | 0.016769 | | 4 1 1 1 | 7 6 2 3 | 23 116 | (-) 67429 | 0.011052 | | 4 1 1 1 | 9 6 2 3 | 25 116 | (-) 67431 | 0.006340 | | 4 1 1 1 | 10 6 2 3 | 26 116 | (-) 67432 | 0.010773 | | 4 1 1 1 | 12 6 2 3 | 28 116 | (-) 67434 | 0.007522 | | 4 1 1 1 | 14 6 2 3 | 30 116 | (-) 67436 | -0.009693 | | 4 1 1 1 | 16 6 2 3 | 32 116 | (-) 67438 | -0.007807 | | 4 1 1 1 | 8 6 3 3 | 40 116 | (-) 67446 | 0.006546 | | 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.024092 | | 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | 0.025801 | | 4 1 1 1 | 13 6 5 3 | 77 116 | (-) 67483 | 0.007008 | | 4 1 1 1 | 14 6 5 3 | 78 116 | (-) 67484 | -0.013985 | | 4 1 1 1 | 15 6 5 3 | 79 116 | (-) 67485 | -0.006449 | | 4 1 1 1 | 11 7 1 3 | 11 117 | (-) 67559 | -0.019056 | | 4 1 1 1 | 12 7 1 3 | 12 117 | (-) 67560 | 0.014678 | | 4 1 1 1 | 13 7 1 3 | 13 117 | (-) 67561 | 0.027393 | | 4 1 1 1 | 15 7 1 3 | 15 117 | (-) 67563 | -0.020939 | | 4 1 1 1 | 1 7 2 3 | 17 117 | (-) 67565 | 0.015355 | | 4 1 1 1 | 3 7 2 3 | 19 117 | (-) 67567 | 0.011288 | | 4 1 1 1 | 4 7 2 3 | 20 117 | (-) 67568 | -0.007790 | | 4 1 1 1 | 5 7 2 3 | 21 117 | (-) 67569 | 0.008406 | | 4 1 1 1 | 9 44 1 3 | 9 154 | (+) 72811 | -0.020677 | | 4 1 1 1 | 10 44 1 3 | 10 154 | (-) 72812 | 0.005651 | | 4 1 1 1 | 13 44 1 3 | 13 154 | (+) 72815 | 0.021365 | | 4 1 1 1 | 2 44 2 3 | 18 154 | (+) 72820 | 0.006829 | | 4 1 1 1 | 3 44 2 3 | 19 154 | (+) 72821 | -0.010777 | | 4 1 1 1 | 8 44 2 3 | 24 154 | (+) 72826 | 0.005626 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.013203 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.006246 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.006951 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006229 | | 3 1 2 1 | 20 5 1 3 | 100 115 | (-) 67364 | 0.005599 | | 3 1 2 1 | 23 5 1 3 | 103 115 | (+) 67367 | 0.009199 | | 3 1 2 1 | 23 5 1 3 | 103 115 | (-) 67367 | -0.010111 | | 3 1 2 1 | 24 5 1 3 | 104 115 | (-) 67368 | -0.009578 | | 3 1 2 1 | 26 5 1 3 | 106 115 | (-) 67370 | -0.008695 | | 3 1 2 1 | 29 5 1 3 | 109 115 | (+) 67373 | -0.005548 | | 3 1 2 1 | 30 5 1 3 | 110 115 | (+) 67374 | -0.007486 | | 3 1 2 1 | 30 5 1 3 | 110 115 | (-) 67374 | 0.011390 | | 3 1 2 1 | 3 6 1 3 | 83 116 | (-) 67489 | 0.006394 | | 2 1 3 1 | 18 23 1 2 | 129 78 | (-) 62139 | -0.006913 | | 2 1 3 1 | 22 23 1 2 | 133 78 | (-) 62143 | 0.007199 | | 2 1 3 1 | 1 5 1 3 | 112 115 | (+) 67376 | 0.006545 | | 2 1 3 1 | 2 5 1 3 | 113 115 | (-) 67377 | -0.006848 | | 2 1 3 1 | 6 5 1 3 | 117 115 | (-) 67381 | -0.008397 | | 2 1 3 1 | 11 6 1 3 | 122 116 | (-) 67528 | -0.019056 | | 2 1 3 1 | 12 6 1 3 | 123 116 | (-) 67529 | 0.014678 | | 2 1 3 1 | 13 6 1 3 | 124 116 | (-) 67530 | 0.027393 | | 2 1 3 1 | 15 6 1 3 | 126 116 | (-) 67532 | -0.020939 | | 2 1 3 1 | 17 6 1 3 | 128 116 | (-) 67534 | 0.015355 | | 2 1 3 1 | 19 6 1 3 | 130 116 | (-) 67536 | 0.011288 | | 2 1 3 1 | 20 6 1 3 | 131 116 | (-) 67537 | -0.007790 | | 2 1 3 1 | 21 6 1 3 | 132 116 | (-) 67538 | -0.008406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.005542 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -122.3351556945174394 Iter. 1: Coupled cluster CCSD energy : -122.3406646713643227 Iter. 2: Coupled cluster CCSD energy : -122.3453254433909052 Iter. 3: Coupled cluster CCSD energy : -122.3450334198339959 Iter. 4: Coupled cluster CCSD energy : -122.3449036299123804 Iter. 5: Coupled cluster CCSD energy : -122.3449121241434341 Iter. 6: Coupled cluster CCSD energy : -122.3449124847822418 Iter. 7: Coupled cluster CCSD energy : -122.3449119767406188 Iter. 8: Coupled cluster CCSD energy : -122.3449119214383671 Iter. 9: Coupled cluster CCSD energy : -122.3449119552411872 Iter. 10: Coupled cluster CCSD energy : -122.3449119598864598 CCSD energy converged to within 0.10D-07 is -122.344911959886 Final 2-norm of the CC vector function: 4.97571093D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.9168410880 Total RSTAR energy: -122.3351556945 Total CCSD energy: -122.3449119599 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2586188217 7.0373761201 2 0.3305528063 8.9947994150 3 0.4771371991 12.9835636469 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.086293138227575 @@ 1 2 -122.014359153545797 @@ 1 3 -121.867774760737007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1881 % Double Excitation Contribution : 3.8119 % ||T1||/||T2|| : 5.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.967300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.081962 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.074305 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.074409 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.060490 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.042790 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.051694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196151 Printed all double excitations greater than 0.039048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9374 % Double Excitation Contribution : 4.0626 % ||T1||/||T2|| : 4.8595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.079800 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.107616 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.056972 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.071872 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.043253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6072 % Double Excitation Contribution : 4.3928 % ||T1||/||T2|| : 4.6652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.966360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048939 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.104918 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.045786 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.047350 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.066988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041918 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2406275530 6.5478087949 2 0.2985510320 8.1239868369 3 0.4431321779 12.0582399477 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.104284406934070 @@ 1 2 -122.046360927927026 @@ 1 3 -121.901779782020810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2632 % Double Excitation Contribution (+/-): 0.0814 % / 0.6554 % ||T1||/||T2|| : 11.6073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.959921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036157 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029785 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.021200 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021001 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3241 % Double Excitation Contribution (+/-): 0.0480 % / 0.6279 % ||T1||/||T2|| : 12.1222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.965957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039970 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025687 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.021704 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029686 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.019735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1805 % Double Excitation Contribution (+/-): 0.0684 % / 0.7511 % ||T1||/||T2|| : 11.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.964778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.045459 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.033230 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.020603 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.021880 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | 0.020223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018105 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2640791065 7.1859580300 2 0.4467885793 12.1577356930 3 0.5306412676 14.4394834103 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.080832853343139 @@ 2 2 -121.898123380547744 @@ 2 3 -121.814270692287565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8595 % Double Excitation Contribution : 5.1405 % ||T1||/||T2|| : 4.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.964716 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.099333 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103490 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.078151 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059440 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.061840 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.057213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3142 % Double Excitation Contribution : 3.6858 % ||T1||/||T2|| : 5.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.969931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062229 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.039791 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.050115 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.041372 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.046554 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.039791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196280 Printed all double excitations greater than 0.038397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8093 % Double Excitation Contribution : 6.1907 % ||T1||/||T2|| : 3.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.953649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.083306 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103253 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.051581 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.080248 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.078861 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.057104 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | 0.057383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193710 Printed all double excitations greater than 0.049762 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268063365 6.1717143639 2 0.3763617302 10.2413236421 3 0.5220392331 14.2054101442 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.118105623381297 @@ 2 2 -121.968550229696959 @@ 2 3 -121.822872726801208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3494 % Double Excitation Contribution (+/-): 0.0524 % / 0.5983 % ||T1||/||T2|| : 12.3569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.909814 | | 2 1 | 2 5 | 126 | | -0.355161 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028493 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.034116 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022265 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022031 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.020399 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1777 % Double Excitation Contribution (+/-): 0.0669 % / 0.7554 % ||T1||/||T2|| : 10.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.371383 | | 2 1 | 2 5 | 126 | | 0.888053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.038001 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030083 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025495 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.019827 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9429 % Double Excitation Contribution (+/-): 0.0691 % / 0.9879 % ||T1||/||T2|| : 9.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.959441 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.032468 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.045570 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.025646 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.020899 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.024644 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.023774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020563 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2640791065 7.1859580300 2 0.4467885793 12.1577356930 3 0.5306412676 14.4394834103 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.080832853343111 @@ 3 2 -121.898123380547688 @@ 3 3 -121.814270692287437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8595 % Double Excitation Contribution : 5.1405 % ||T1||/||T2|| : 4.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.964716 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.099333 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103490 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.078151 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059440 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.061840 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.057213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3142 % Double Excitation Contribution : 3.6858 % ||T1||/||T2|| : 5.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.969931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062229 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.039791 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.050115 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.041372 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.046554 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.039791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196280 Printed all double excitations greater than 0.038397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8093 % Double Excitation Contribution : 6.1907 % ||T1||/||T2|| : 3.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.953649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.083306 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103253 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.051581 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.080248 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.078861 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.057104 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | 0.057383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193710 Printed all double excitations greater than 0.049762 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268063365 6.1717143639 2 0.3763617302 10.2413236421 3 0.5220392331 14.2054101442 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.118105623381297 @@ 3 2 -121.968550229696916 @@ 3 3 -121.822872726801094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3494 % Double Excitation Contribution (+/-): 0.0524 % / 0.5983 % ||T1||/||T2|| : 12.3569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.909814 | | 3 1 | 2 5 | 126 | | -0.355161 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028493 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.034116 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022265 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022031 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.020399 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1777 % Double Excitation Contribution (+/-): 0.0669 % / 0.7554 % ||T1||/||T2|| : 10.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.371383 | | 3 1 | 2 5 | 126 | | 0.888053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.038001 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030083 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025495 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.019827 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9429 % Double Excitation Contribution (+/-): 0.0691 % / 0.9879 % ||T1||/||T2|| : 9.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.959441 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.032468 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.045570 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.025646 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.020899 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.024644 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.023774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020563 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4613026859 12.5526846223 2 0.6785151850 18.4633373925 3 0.8286937635 22.5499043904 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.883609274015654 @@ 4 2 -121.666396774842852 @@ 4 3 -121.516218196410122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6779 % Double Excitation Contribution : 8.3221 % ||T1||/||T2|| : 3.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.954048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.113790 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.096302 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.096302 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.080984 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.082621 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.075671 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.074938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191497 Printed all double excitations greater than 0.057696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4599 % Double Excitation Contribution : 95.5401 % ||T1||/||T2|| : 0.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.063363 | | 3 2 | 1 1 | 81 | | -0.063363 | | 4 1 | 1 5 | 65 | | -0.175553 | | 4 1 | 3 5 | 67 | | 0.065215 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.684479 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.408344 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.408345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.042237 Printed all double excitations greater than 0.195489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7487 % Double Excitation Contribution : 95.2513 % ||T1||/||T2|| : 0.2233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | -0.065052 | | 3 2 | 2 1 | 82 | | -0.065053 | | 4 1 | 1 5 | 65 | | 0.102882 | | 4 1 | 2 5 | 66 | | -0.045465 | | 4 1 | 3 5 | 67 | | -0.144736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.494932 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.289412 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.289446 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.605767 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.205715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.043583 Printed all double excitations greater than 0.195194 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4533573089 12.3364799162 2 0.6539599248 17.7951547718 3 0.7782386726 21.1769515269 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.891554651012427 @@ 4 2 -121.690952035082077 @@ 4 3 -121.566673287297732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1112 % Double Excitation Contribution (+/-): 0.0609 % / 0.8279 % ||T1||/||T2|| : 10.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989479 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036523 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038331 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029766 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.024443 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021175 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.025691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2727 % Double Excitation Contribution (+/-): 0.1858 % / 96.5415 % ||T1||/||T2|| : 0.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.115988 | | 2 3 | 2 1 | 113 | | 0.045166 | | 3 2 | 1 1 | 81 | | 0.115988 | | 3 2 | 2 1 | 82 | | -0.045166 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.672433 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.426788 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.426788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.036181 Printed all double excitations greater than 0.196700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8678 % Double Excitation Contribution (+/-): 0.1850 % / 90.9472 % ||T1||/||T2|| : 0.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.179569 | | 3 2 | 1 1 | 81 | | 0.179569 | | 4 1 | 1 5 | 65 | | 0.103051 | | 4 1 | 2 5 | 66 | | 0.073462 | | 4 1 | 3 5 | 67 | | 0.071813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.609826 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.609826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9107 Printed all single excitations greater than 0.059558 Printed all double excitations greater than 0.190926 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -122.3449119598864598 Iter. 1: Coupled cluster CC3 energy : -122.3535774883423954 Iter. 2: Coupled cluster CC3 energy : -122.3536481127340920 Iter. 3: Coupled cluster CC3 energy : -122.3538334138055603 Iter. 4: Coupled cluster CC3 energy : -122.3538576456363245 Iter. 5: Coupled cluster CC3 energy : -122.3538501502307696 Iter. 6: Coupled cluster CC3 energy : -122.3538503721179040 Iter. 7: Coupled cluster CC3 energy : -122.3538506669137291 Iter. 8: Coupled cluster CC3 energy : -122.3538505693800431 Iter. 9: Coupled cluster CC3 energy : -122.3538505769130325 CC3 energy converged to within 0.10D-07 is -122.353850576913 Final 2-norm of the CC vector function: 4.62847713D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.9168410880 Total RSTAR energy: -122.3449119599 Total CC3 energy: -122.3538505769 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.477137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2574131828 7.0045690167 2 0.3292273180 8.9587310424 3 0.4757110210 12.9447553649 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.096437394155956 @@ 1 2 -122.024623258918623 @@ 1 3 -121.878139555929891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4984 % Double Excitation Contribution : 4.5016 % ||T1||/||T2|| : 4.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.092184 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.079378 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079849 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.067517 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043511 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.053375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4777 % Double Excitation Contribution : 4.5223 % ||T1||/||T2|| : 4.5948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085610 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.113418 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059524 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075016 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.043646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8415 % Double Excitation Contribution : 5.1585 % ||T1||/||T2|| : 4.2878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.962328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.050469 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.111787 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.047964 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.048728 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.069200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045425 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= 0.475711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257413 7.004572 2 0.329227 8.958734 3 0.475711 12.944765 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.878139202356124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4984 % Double Excitation Contribution : 4.5016 % ||T1||/||T2|| : 4.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.092184 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.079378 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079849 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.067517 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043511 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.053375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4777 % Double Excitation Contribution : 4.5223 % ||T1||/||T2|| : 4.5948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085610 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.113418 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059524 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075016 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.043646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8415 % Double Excitation Contribution : 5.1585 % ||T1||/||T2|| : 4.2878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.962328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.050469 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.111787 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.047964 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.048728 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.069200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045425 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= 0.329227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257478 7.006337 2 0.329272 8.959939 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.024578856221837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5324 % Double Excitation Contribution : 4.4676 % ||T1||/||T2|| : 4.6242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091613 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.079115 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079583 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.067197 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043497 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.053323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.042274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4968 % Double Excitation Contribution : 4.5032 % ||T1||/||T2|| : 4.6050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085335 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.113148 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059437 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.074933 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.043637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042442 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257509 7.007174 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.096341649353931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5484 % Double Excitation Contribution : 4.4516 % ||T1||/||T2|| : 4.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.963877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091348 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.078990 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079447 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.067037 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043489 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.053286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042197 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.443132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2402485772 6.5374963412 2 0.2988071760 8.1309568702 3 0.4426962802 12.0463785700 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.113601999670564 @@ 1 2 -122.055043400934522 @@ 1 3 -121.911154296670333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1379 % Double Excitation Contribution (+/-): 0.0988 % / 0.7633 % ||T1||/||T2|| : 10.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039609 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032326 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022273 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021945 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.028150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2284 % Double Excitation Contribution (+/-): 0.0585 % / 0.7131 % ||T1||/||T2|| : 11.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043557 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027004 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023548 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030549 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0337 % Double Excitation Contribution (+/-): 0.0821 % / 0.8842 % ||T1||/||T2|| : 10.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.964783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050557 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.035226 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.022503 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.022538 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | 0.020606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019661 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= 0.442696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240248 6.537493 2 0.298807 8.130953 3 0.442696 12.046376 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.911154407374795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1379 % Double Excitation Contribution (+/-): 0.0988 % / 0.7633 % ||T1||/||T2|| : 10.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039609 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032326 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022273 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021945 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.028150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2284 % Double Excitation Contribution (+/-): 0.0585 % / 0.7131 % ||T1||/||T2|| : 11.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043557 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027004 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023548 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030549 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0337 % Double Excitation Contribution (+/-): 0.0821 % / 0.8842 % ||T1||/||T2|| : 10.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.964783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050557 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.035226 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.022503 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.022538 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | 0.020606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019661 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= 0.298807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240281 6.538365 2 0.298805 8.130898 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.055045570237567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1427 % Double Excitation Contribution (+/-): 0.0981 % / 0.7592 % ||T1||/||T2|| : 10.7539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039461 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032213 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022230 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021917 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.028125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2319 % Double Excitation Contribution (+/-): 0.0580 % / 0.7101 % ||T1||/||T2|| : 11.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043415 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026960 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023495 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030519 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017528 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240298 6.538855 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.113552079763721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1452 % Double Excitation Contribution (+/-): 0.0978 % / 0.7569 % ||T1||/||T2|| : 10.7700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039377 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032154 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022210 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021898 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.028102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018491 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.530641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2629426502 7.1550334810 2 0.4456276102 12.1261441166 3 0.5289378437 14.3931308880 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.090907926668535 @@ 2 2 -121.908222966679105 @@ 2 3 -121.824912733217971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1055 % Double Excitation Contribution : 5.8945 % ||T1||/||T2|| : 3.9956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.960633 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110420 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109965 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082791 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.064038 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063528 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.058613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7775 % Double Excitation Contribution : 4.2225 % ||T1||/||T2|| : 4.7626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.967195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066447 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.042177 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051759 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042118 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058588 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3806 % Double Excitation Contribution : 7.6194 % ||T1||/||T2|| : 3.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.945781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.094933 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.122323 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.058176 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.091043 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.085194 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.061216 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | 0.058887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192230 Printed all double excitations greater than 0.055207 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= 0.528938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262943 7.155045 2 0.445628 12.126164 3 0.528939 14.393161 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.824911640750415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1055 % Double Excitation Contribution : 5.8945 % ||T1||/||T2|| : 3.9956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.960634 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110420 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109965 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082791 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.064038 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063528 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.058613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7775 % Double Excitation Contribution : 4.2225 % ||T1||/||T2|| : 4.7626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.967195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066447 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.042177 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051759 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042118 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058588 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3806 % Double Excitation Contribution : 7.6194 % ||T1||/||T2|| : 3.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.945781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.094932 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.122323 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.058176 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.091043 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.085194 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.061216 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | 0.058887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192230 Printed all double excitations greater than 0.055207 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= 0.445628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262973 7.155860 2 0.445671 12.127328 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.908179459700321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1264 % Double Excitation Contribution : 5.8736 % ||T1||/||T2|| : 4.0032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.960748 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110077 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109778 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082657 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.063921 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063501 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.058586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7914 % Double Excitation Contribution : 4.2086 % ||T1||/||T2|| : 4.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.967270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066352 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.042136 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051737 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042100 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058213 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041030 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263037 7.157602 Converged root to diff. -0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.090813524914921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1682 % Double Excitation Contribution : 5.8318 % ||T1||/||T2|| : 4.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.960982 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.109388 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109423 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082391 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.063678 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.063455 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.058526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.522039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269341759 6.1751930515 2 0.3761897503 10.2366438324 3 0.5212627374 14.1842806230 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.126916400986218 @@ 2 2 -121.977660826569888 @@ 2 3 -121.832587839467976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.0626 % / 0.6841 % ||T1||/||T2|| : 11.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.910158 | | 2 1 | 2 5 | 126 | | -0.352738 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.031643 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036354 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023729 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023653 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.021007 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0377 % Double Excitation Contribution (+/-): 0.0798 % / 0.8825 % ||T1||/||T2|| : 10.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.368602 | | 2 1 | 2 5 | 126 | | 0.888365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042720 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031859 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027285 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021664 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.0827 % / 1.1695 % ||T1||/||T2|| : 8.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.958577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024374 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.035064 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.049524 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027101 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025573 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.024508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022380 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= 0.521263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226934 6.175188 2 0.376190 10.236640 3 0.521263 14.184278 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.832587954031922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.0626 % / 0.6841 % ||T1||/||T2|| : 11.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.910159 | | 2 1 | 2 5 | 126 | | -0.352738 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.031643 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036354 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023729 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023653 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.021007 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0377 % Double Excitation Contribution (+/-): 0.0798 % / 0.8825 % ||T1||/||T2|| : 10.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.368600 | | 2 1 | 2 5 | 126 | | 0.888365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042720 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031859 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027285 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021664 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.0827 % / 1.1695 % ||T1||/||T2|| : 8.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.958577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024374 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.035064 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.049524 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027101 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025573 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.024508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022380 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= 0.376190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226953 6.175701 2 0.376228 10.237687 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.977622487093043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2570 % Double Excitation Contribution (+/-): 0.0621 % / 0.6809 % ||T1||/||T2|| : 11.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.910200 | | 2 1 | 2 5 | 126 | | -0.352723 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.031512 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036263 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023675 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023603 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.020997 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0437 % Double Excitation Contribution (+/-): 0.0792 % / 0.8771 % ||T1||/||T2|| : 10.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.368542 | | 2 1 | 2 5 | 126 | | 0.888443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042545 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031796 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027216 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021601 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019558 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226975 6.176305 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.126875524191917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2608 % Double Excitation Contribution (+/-): 0.0617 % / 0.6775 % ||T1||/||T2|| : 11.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.910262 | | 2 1 | 2 5 | 126 | | -0.352674 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.031368 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036168 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023614 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.023543 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.020983 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.021815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017195 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.530641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2629426502 7.1550334810 2 0.4456276102 12.1261441166 3 0.5289378437 14.3931308880 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.090907926668464 @@ 3 2 -121.908222966678991 @@ 3 3 -121.824912733217985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1055 % Double Excitation Contribution : 5.8945 % ||T1||/||T2|| : 3.9956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.960633 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110420 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109965 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082791 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.064038 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063528 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.058613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7775 % Double Excitation Contribution : 4.2225 % ||T1||/||T2|| : 4.7626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.967195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066447 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.042177 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051759 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042118 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058588 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3806 % Double Excitation Contribution : 7.6194 % ||T1||/||T2|| : 3.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.945781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.094933 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.122323 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.058176 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.091043 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.085194 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.061216 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | 0.058887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192230 Printed all double excitations greater than 0.055207 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= 0.528938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262943 7.155045 2 0.445628 12.126164 3 0.528939 14.393161 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.824911640750415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1055 % Double Excitation Contribution : 5.8945 % ||T1||/||T2|| : 3.9956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.960634 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110420 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109965 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082791 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.064038 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063528 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.058613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7775 % Double Excitation Contribution : 4.2225 % ||T1||/||T2|| : 4.7626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.967195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066447 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.042177 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051759 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042118 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058588 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3806 % Double Excitation Contribution : 7.6194 % ||T1||/||T2|| : 3.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.945781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.094932 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.122323 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.058176 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.091043 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.085194 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.061216 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | 0.058887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192230 Printed all double excitations greater than 0.055207 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= 0.445628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262973 7.155860 2 0.445671 12.127328 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.908179459700207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1264 % Double Excitation Contribution : 5.8736 % ||T1||/||T2|| : 4.0032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.960748 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110077 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109778 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082657 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.063921 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063501 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.058586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7914 % Double Excitation Contribution : 4.2086 % ||T1||/||T2|| : 4.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.967270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.066352 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.042136 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.051737 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | 0.042100 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058213 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041030 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263037 7.157602 Converged root to diff. -0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.090813524914850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1682 % Double Excitation Contribution : 5.8318 % ||T1||/||T2|| : 4.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.960982 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.109388 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109423 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082391 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.063678 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.063455 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.058526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048298 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.522039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269341759 6.1751930515 2 0.3761897503 10.2366438324 3 0.5212627374 14.1842806230 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.126916400986190 @@ 3 2 -121.977660826569746 @@ 3 3 -121.832587839468033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.0626 % / 0.6841 % ||T1||/||T2|| : 11.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.910158 | | 3 1 | 2 5 | 126 | | -0.352738 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.031643 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036354 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023729 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023653 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.021007 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0377 % Double Excitation Contribution (+/-): 0.0798 % / 0.8825 % ||T1||/||T2|| : 10.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.368602 | | 3 1 | 2 5 | 126 | | 0.888365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042720 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031859 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027285 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021664 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.0827 % / 1.1695 % ||T1||/||T2|| : 8.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.958577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024374 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.035064 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.049524 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027101 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025573 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.024508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022380 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= 0.521263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226934 6.175188 2 0.376190 10.236640 3 0.521263 14.184278 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.832587954031993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.0626 % / 0.6841 % ||T1||/||T2|| : 11.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.910159 | | 3 1 | 2 5 | 126 | | -0.352738 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.031643 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036354 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023729 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023653 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.021007 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0377 % Double Excitation Contribution (+/-): 0.0798 % / 0.8825 % ||T1||/||T2|| : 10.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.368600 | | 3 1 | 2 5 | 126 | | 0.888365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042720 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031859 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027285 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021664 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.0827 % / 1.1695 % ||T1||/||T2|| : 8.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.958577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024374 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.035064 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.049524 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027101 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025573 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.024508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022380 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= 0.376190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226953 6.175701 2 0.376228 10.237687 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.977622487092901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2570 % Double Excitation Contribution (+/-): 0.0621 % / 0.6809 % ||T1||/||T2|| : 11.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.910200 | | 3 1 | 2 5 | 126 | | -0.352723 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.031512 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036263 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023675 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023603 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.020997 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0437 % Double Excitation Contribution (+/-): 0.0792 % / 0.8771 % ||T1||/||T2|| : 10.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.368542 | | 3 1 | 2 5 | 126 | | 0.888443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042545 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031796 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027216 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | -0.021601 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019558 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226975 6.176305 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.126875524191888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2608 % Double Excitation Contribution (+/-): 0.0617 % / 0.6775 % ||T1||/||T2|| : 11.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.910262 | | 3 1 | 2 5 | 126 | | -0.352674 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.031368 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036168 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023614 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.023543 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.020983 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.021815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017195 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.828694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4582825168 12.4705016419 2 0.6332052635 17.2303917075 3 0.7797638428 21.2184535190 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.895568060093922 @@ 4 2 -121.720645313462370 @@ 4 3 -121.574086734130319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8947 % Double Excitation Contribution : 11.1053 % ||T1||/||T2|| : 2.8293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.939249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.148098 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.117353 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.117353 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.090548 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.088262 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.077398 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.076063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.188568 Printed all double excitations greater than 0.066649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5609 % Double Excitation Contribution : 94.4391 % ||T1||/||T2|| : 0.2427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.051591 | | 3 2 | 1 1 | 81 | | -0.051591 | | 4 1 | 1 5 | 65 | | -0.215499 | | 4 1 | 3 5 | 67 | | 0.052561 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.699183 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.382539 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.382540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.047163 Printed all double excitations greater than 0.194360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7988 % Double Excitation Contribution : 96.2012 % ||T1||/||T2|| : 0.1987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | -0.050881 | | 3 2 | 2 1 | 82 | | -0.050883 | | 4 1 | 1 5 | 65 | | 0.112122 | | 4 1 | 3 5 | 67 | | -0.125062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.480057 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.328310 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.328435 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.573174 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.205957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.038981 Printed all double excitations greater than 0.196164 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= 0.779764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458331 12.471819 2 0.633881 17.248787 3 0.780507 21.238672 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= 0.780507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458330 12.471801 2 0.633871 17.248514 3 0.780496 21.238372 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.573354748374783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9441 % Double Excitation Contribution : 11.0559 % ||T1||/||T2|| : 2.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.939513 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.147415 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.117027 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.117029 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.090448 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.088165 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.077386 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.076048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.188620 Printed all double excitations greater than 0.066501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5430 % Double Excitation Contribution : 94.4570 % ||T1||/||T2|| : 0.2422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.051753 | | 3 2 | 1 1 | 81 | | -0.051754 | | 4 1 | 1 5 | 65 | | -0.214927 | | 4 1 | 3 5 | 67 | | 0.052815 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.698400 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.383281 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.383277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9143 Printed all single excitations greater than 0.047087 Printed all double excitations greater than 0.194378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8073 % Double Excitation Contribution : 96.1927 % ||T1||/||T2|| : 0.1989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | -0.051061 | | 3 2 | 2 1 | 82 | | -0.051066 | | 4 1 | 1 5 | 65 | | 0.111923 | | 4 1 | 3 5 | 67 | | -0.125348 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.480578 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.326902 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.327157 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.574251 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.205928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.039024 Printed all double excitations greater than 0.196156 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= 0.633871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458467 12.475519 2 0.635750 17.299632 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= 0.635750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458465 12.475478 2 0.635727 17.299014 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.718123484074155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0809 % Double Excitation Contribution : 10.9191 % ||T1||/||T2|| : 2.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.940244 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.145553 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.116121 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.116121 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.090176 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.087883 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.077328 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.076009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.188765 Printed all double excitations greater than 0.066088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4938 % Double Excitation Contribution : 94.5062 % ||T1||/||T2|| : 0.2411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.052225 | | 3 2 | 1 1 | 81 | | -0.052225 | | 4 1 | 1 5 | 65 | | -0.213343 | | 4 1 | 3 5 | 67 | | 0.053509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.696295 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.385297 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.385297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.046878 Printed all double excitations greater than 0.194429 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458616 12.479586 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458616 12.479583 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -121.895234311995978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2264 % Double Excitation Contribution : 10.7736 % ||T1||/||T2|| : 2.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.941021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.143589 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.115144 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.115143 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.089894 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.087568 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.077260 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.188919 Printed all double excitations greater than 0.065646 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.778239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4530897693 12.3291997931 2 0.6074947956 16.5307742893 3 0.7334626269 19.9585333444 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.900760807647984 @@ 4 2 -121.746355781286539 @@ 4 3 -121.620387950007739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9550 % Double Excitation Contribution (+/-): 0.0735 % / 0.9715 % ||T1||/||T2|| : 9.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040906 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041017 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031785 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026390 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021793 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2361 % Double Excitation Contribution (+/-): 0.2053 % / 97.5586 % ||T1||/||T2|| : 0.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.095930 | | 2 3 | 2 1 | 113 | | 0.036097 | | 3 2 | 1 1 | 81 | | 0.095930 | | 3 2 | 2 1 | 82 | | -0.036097 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.692409 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.409960 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.409960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.029907 Printed all double excitations greater than 0.197751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2118 % Double Excitation Contribution (+/-): 0.2070 % / 93.5812 % ||T1||/||T2|| : 0.2574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.138682 | | 3 2 | 1 1 | 81 | | 0.138682 | | 4 1 | 1 5 | 65 | | 0.116910 | | 4 1 | 2 5 | 66 | | 0.060965 | | 4 1 | 3 5 | 67 | | 0.064537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.616106 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.616106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9051 Printed all single excitations greater than 0.049847 Printed all double excitations greater than 0.193689 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= 0.733463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453095 12.329334 2 0.608104 16.547361 3 0.734015 19.973561 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= 0.734015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453095 12.329339 2 0.608097 16.547166 3 0.734009 19.973389 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.619842021675879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9569 % Double Excitation Contribution (+/-): 0.0734 % / 0.9697 % ||T1||/||T2|| : 9.7401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988710 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040855 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040985 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031763 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026372 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021790 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2473 % Double Excitation Contribution (+/-): 0.2052 % / 97.5476 % ||T1||/||T2|| : 0.1516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.096161 | | 2 3 | 2 1 | 113 | | 0.036226 | | 3 2 | 1 1 | 81 | | 0.096161 | | 3 2 | 2 1 | 82 | | -0.036226 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.691613 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.410467 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.410467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.029982 Printed all double excitations greater than 0.197740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2343 % Double Excitation Contribution (+/-): 0.2065 % / 93.5591 % ||T1||/||T2|| : 0.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.139093 | | 3 2 | 1 1 | 81 | | 0.139093 | | 4 1 | 1 5 | 65 | | 0.116759 | | 4 1 | 2 5 | 66 | | 0.061083 | | 4 1 | 3 5 | 67 | | 0.064618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.615972 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.615972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9050 Printed all single excitations greater than 0.049937 Printed all double excitations greater than 0.193665 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= 0.608097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453112 12.329801 2 0.609708 16.590987 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= 0.609708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453112 12.329815 2 0.609688 16.590468 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.744162077707500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9629 % Double Excitation Contribution (+/-): 0.0729 % / 0.9642 % ||T1||/||T2|| : 9.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040651 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040870 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031675 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026298 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021778 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2784 % Double Excitation Contribution (+/-): 0.2050 % / 97.5166 % ||T1||/||T2|| : 0.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.096782 | | 2 3 | 2 1 | 113 | | 0.036618 | | 3 2 | 1 1 | 81 | | 0.096782 | | 3 2 | 2 1 | 82 | | -0.036618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.689580 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.411690 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.411690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9143 Printed all single excitations greater than 0.030189 Printed all double excitations greater than 0.197708 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453136 12.330457 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -121.900714607135384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9696 % Double Excitation Contribution (+/-): 0.0724 % / 0.9580 % ||T1||/||T2|| : 9.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040436 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040749 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031582 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026218 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021762 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020301 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -121.9168410880 Total MP2 energy: -122.3335065842 Total CC2 energy: -122.3351556945 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2595179 | 7.06184 | 56957.601 | 97.51 | | ^1A1 | 2 | 0.3335300 | 9.07581 | 73201.372 | 97.71 | | ^1A1 | 3 | 0.4799345 | 13.05968 | 105333.438 | 97.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2401938 | 6.53600 | 52716.439 | 99.49 | | ^3A1 | 2 | 0.2984647 | 8.12164 | 65505.439 | 99.59 | | ^3A1 | 3 | 0.4437379 | 12.07472 | 97389.205 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2664931 | 7.25165 | 58488.484 | 96.71 | | ^1B1 | 2 | 0.4482936 | 12.19869 | 98389.079 | 97.70 | | ^1B1 | 3 | 0.5345981 | 14.54715 | 117330.723 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2268777 | 6.17366 | 49793.904 | 99.62 | | ^3B1 | 2 | 0.3771552 | 10.26291 | 82775.995 | 99.52 | | ^3B1 | 3 | 0.5246405 | 14.27620 | 115145.288 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2664931 | 7.25165 | 58488.484 | 96.71 | | ^1B2 | 2 | 0.4482936 | 12.19869 | 98389.079 | 97.70 | | ^1B2 | 3 | 0.5345981 | 14.54715 | 117330.723 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2268777 | 6.17366 | 49793.904 | 99.62 | | ^3B2 | 2 | 0.3771552 | 10.26291 | 82775.995 | 99.52 | | ^3B2 | 3 | 0.5246405 | 14.27620 | 115145.288 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4691062 | 12.76503 | 102956.915 | 96.39 | | ^1A2 | 2 | 0.9166489 | 24.94329 | 201181.180 | 10.59 | | ^1A2 | 3 | 0.9253758 | 25.18076 | 203096.510 | 94.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4557584 | 12.40182 | 100027.410 | 99.55 | | ^3A2 | 2 | 0.9152494 | 24.90520 | 200874.012 | 26.66 | | ^3A2 | 3 | 0.9254916 | 25.18391 | 203121.929 | 98.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.0756377664 2 ^1A1 -122.0016256990 3 ^1A1 -121.8552212353 1 ^3A1 -122.0949619245 2 ^3A1 -122.0366909487 3 ^3A1 -121.8914178245 1 ^1B1 -122.0686625486 2 ^1B1 -121.8868620598 3 ^1B1 -121.8005575780 1 ^3B1 -122.1082779738 2 ^3B1 -121.9580005049 3 ^3B1 -121.8105151561 1 ^1B2 -122.0686625486 2 ^1B2 -121.8868620598 3 ^1B2 -121.8005575780 1 ^3B2 -122.1082779738 2 ^3B2 -121.9580005049 3 ^3B2 -121.8105151561 1 ^1A2 -121.8660494669 2 ^1A2 -121.4185067843 3 ^1A2 -121.4097798981 1 ^3A2 -121.8793972755 2 ^3A2 -121.4199063437 3 ^3A2 -121.4096640811 Total SCF energy: -121.9168410880 Total RSTAR energy: -122.3351556945 Total CCSD energy: -122.3449119599 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2586188 | 7.03738 | 56760.270 | 96.19 | | ^1A1 | 2 | 0.3305528 | 8.99480 | 72547.955 | 95.94 | | ^1A1 | 3 | 0.4771372 | 12.98356 | 104719.510 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2406276 | 6.54781 | 52811.643 | 99.26 | | ^3A1 | 2 | 0.2985510 | 8.12399 | 65524.377 | 99.32 | | ^3A1 | 3 | 0.4431322 | 12.05824 | 97256.270 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2640791 | 7.18596 | 57958.664 | 94.86 | | ^1B1 | 2 | 0.4467886 | 12.15774 | 98058.758 | 96.31 | | ^1B1 | 3 | 0.5306413 | 14.43948 | 116462.296 | 93.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2268063 | 6.17171 | 49778.237 | 99.35 | | ^3B1 | 2 | 0.3763617 | 10.24132 | 82601.851 | 99.18 | | ^3B1 | 3 | 0.5220392 | 14.20541 | 114574.367 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2640791 | 7.18596 | 57958.664 | 94.86 | | ^1B2 | 2 | 0.4467886 | 12.15774 | 98058.758 | 96.31 | | ^1B2 | 3 | 0.5306413 | 14.43948 | 116462.296 | 93.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2268063 | 6.17171 | 49778.237 | 99.35 | | ^3B2 | 2 | 0.3763617 | 10.24132 | 82601.851 | 99.18 | | ^3B2 | 3 | 0.5220392 | 14.20541 | 114574.367 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4613027 | 12.55268 | 101244.236 | 91.68 | | ^1A2 | 2 | 0.6785152 | 18.46334 | 148916.869 | 4.46 | | ^1A2 | 3 | 0.8286938 | 22.54990 | 181877.257 | 4.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4533573 | 12.33648 | 99500.427 | 99.11 | | ^3A2 | 2 | 0.6539599 | 17.79515 | 143527.612 | 3.27 | | ^3A2 | 3 | 0.7782387 | 21.17695 | 170803.644 | 8.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.0862931382 2 ^1A1 -122.0143591535 3 ^1A1 -121.8677747607 1 ^3A1 -122.1042844069 2 ^3A1 -122.0463609279 3 ^3A1 -121.9017797820 1 ^1B1 -122.0808328533 2 ^1B1 -121.8981233805 3 ^1B1 -121.8142706923 1 ^3B1 -122.1181056234 2 ^3B1 -121.9685502297 3 ^3B1 -121.8228727268 1 ^1B2 -122.0808328533 2 ^1B2 -121.8981233805 3 ^1B2 -121.8142706923 1 ^3B2 -122.1181056234 2 ^3B2 -121.9685502297 3 ^3B2 -121.8228727268 1 ^1A2 -121.8836092740 2 ^1A2 -121.6663967748 3 ^1A2 -121.5162181964 1 ^3A2 -121.8915546510 2 ^3A2 -121.6909520351 3 ^3A2 -121.5666732873 Total SCF energy: -121.9168410880 Total RSTAR energy: -122.3449119599 Total CC3 energy: -122.3538505769 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2575089 | 7.00717 | 56516.676 | 95.55 | | ^1A1 | 2 | 0.3292717 | 8.95994 | 72266.789 | 95.50 | | ^1A1 | 3 | 0.4757114 | 12.94476 | 104406.578 | 94.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2402985 | 6.53885 | 52739.424 | 99.15 | | ^3A1 | 2 | 0.2988050 | 8.13090 | 65580.118 | 99.23 | | ^3A1 | 3 | 0.4426962 | 12.04638 | 97160.578 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2630371 | 7.15760 | 57729.959 | 94.17 | | ^1B1 | 2 | 0.4456711 | 12.12733 | 97813.503 | 95.79 | | ^1B1 | 3 | 0.5289389 | 14.39316 | 116088.677 | 92.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2269751 | 6.17631 | 49815.266 | 99.26 | | ^3B1 | 2 | 0.3762281 | 10.23769 | 82572.521 | 99.04 | | ^3B1 | 3 | 0.5212626 | 14.18428 | 114403.921 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2630371 | 7.15760 | 57729.959 | 94.17 | | ^1B2 | 2 | 0.4456711 | 12.12733 | 97813.503 | 95.79 | | ^1B2 | 3 | 0.5289389 | 14.39316 | 116088.677 | 92.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2269751 | 6.17631 | 49815.266 | 99.26 | | ^3B2 | 2 | 0.3762281 | 10.23769 | 82572.521 | 99.04 | | ^3B2 | 3 | 0.5212626 | 14.18428 | 114403.921 | 98.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4586163 | 12.47958 | 100654.635 | 89.23 | | ^1A2 | 2 | 0.6357271 | 17.29901 | 139525.968 | 5.49 | | ^1A2 | 3 | 0.7804958 | 21.23837 | 171299.033 | 3.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4531360 | 12.33046 | 99451.849 | 98.97 | | ^3A2 | 2 | 0.6096885 | 16.59047 | 133811.157 | 2.28 | | ^3A2 | 3 | 0.7340086 | 19.97339 | 161096.256 | 6.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.0963416494 2 ^1A1 -122.0245788562 3 ^1A1 -121.8781392024 1 ^3A1 -122.1135520798 2 ^3A1 -122.0550455702 3 ^3A1 -121.9111544074 1 ^1B1 -122.0908135249 2 ^1B1 -121.9081794597 3 ^1B1 -121.8249116408 1 ^3B1 -122.1268755242 2 ^3B1 -121.9776224871 3 ^3B1 -121.8325879540 1 ^1B2 -122.0908135249 2 ^1B2 -121.9081794597 3 ^1B2 -121.8249116408 1 ^3B2 -122.1268755242 2 ^3B2 -121.9776224871 3 ^3B2 -121.8325879540 1 ^1A2 -121.8952343120 2 ^1A2 -121.7181234841 3 ^1A2 -121.5733547484 1 ^3A2 -121.9007146071 2 ^3A2 -121.7441620777 3 ^3A2 -121.6198420217 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 72220.971 18164.710 Date and time (Linux) : Wed Jan 22 14:42:41 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 hours 3 minutes 48 seconds Total wall time used in DALTON: 5 hours 2 minutes 47 seconds Date and time (Linux) : Wed Jan 22 14:42:41 2020 Host name : nazare040.cluster