************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:42:02 2020 Host name : nazare014.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 0.77045339 Isotope 1 5 : 0.00000000 0.00000000 -1.32954661 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3295466052 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.607659 0.000000 1.000000 0.000000 IC 8.607659 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58712.72 MHz ( 1.958445 cm-1) @ Nuclear repulsion energy : 21.428571428571 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 0.28634753 0.72782277 2.42775544 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.27 seconds Total CPU time used in HERMIT: 4.59 seconds Total wall time used in HERMIT: 1.16 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 -26.385885 -7.715483 -1.764054 -0.793330 -0.377956 -0.148392 Huckel EWMO eigenvalues for symmetry : 2 -0.784747 -0.255153 Huckel EWMO eigenvalues for symmetry : 3 -0.784747 -0.255153 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:42:03 2020 Host name : nazare014.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -123.882887404 2.41D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.997056 @ MULPOP B 0.17; F -0.17; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.123767198 5.22D-01 -2.41D-01 5 1 1 0 Virial theorem: -V/T = 1.992572 @ MULPOP B -0.00; F 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.138613262 1.37D-01 -1.48D-02 5 1 1 0 Virial theorem: -V/T = 1.997005 @ MULPOP B -0.04; F 0.04; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.140179997 6.32D-02 -1.57D-03 5 1 1 0 Virial theorem: -V/T = 1.995335 @ MULPOP B -0.03; F 0.03; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.140400195 1.39D-02 -2.20D-04 5 1 1 0 Virial theorem: -V/T = 1.996112 @ MULPOP B -0.03; F 0.03; ----------------------------------------------------------------------------- @ 6 -124.140418793 2.19D-03 -1.86D-05 5 1 1 0 Virial theorem: -V/T = 1.995992 @ MULPOP B -0.02; F 0.02; ----------------------------------------------------------------------------- @ 7 -124.140419226 1.69D-04 -4.34D-07 5 1 1 0 Virial theorem: -V/T = 1.996006 @ MULPOP B -0.02; F 0.02; ----------------------------------------------------------------------------- @ 8 -124.140419229 2.23D-05 -2.67D-09 5 1 1 0 Virial theorem: -V/T = 1.996006 @ MULPOP B -0.02; F 0.02; ----------------------------------------------------------------------------- @ 9 -124.140419229 2.67D-06 -5.19D-11 5 1 1 0 Virial theorem: -V/T = 1.996006 @ MULPOP B -0.02; F 0.02; ----------------------------------------------------------------------------- @ 10 -124.140419229 8.22D-07 -1.56D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.140419229173 8.22D-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 -26.41086947 -7.66997823 -1.78631571 -0.91846587 -0.38630319 0.11329729 0.15927900 0.35657001 0.37413716 0.46904648 0.54831600 0.63253493 0.91892049 1.06060548 1.18553282 1.19287876 1.20652733 1.37220806 1.46783694 1.95809005 1.99652579 2.19579127 2.41554283 2.42978104 2.74280384 2 B1 -0.80934106 0.09374685 0.24421864 0.44929551 0.64476017 0.74920250 1.20296204 1.21975018 1.47152243 1.52957766 2.08969996 2.50253520 2.81692004 3.33735853 3.80672234 3.94573338 4.08321724 4.61277460 4.78164881 5.07010427 5.32772655 3 B2 -0.80934106 0.09374685 0.24421864 0.44929551 0.64476017 0.74920250 1.20296204 1.21975018 1.47152243 1.52957766 2.08969996 2.50253520 2.81692004 3.33735853 3.80672234 3.94573338 4.08321724 4.61277460 4.78164881 5.07010427 5.32772655 4 A2 0.37413716 1.06060548 1.19287876 1.95809005 2.41554283 3.40077404 3.72237954 3.84593732 5.05754552 5.45903933 5.88582287 11.84036257 12.26909396 14.91734627 15.74572422 31.45066440 E(LUMO) : 0.09374685 au (symmetry 3) - E(HOMO) : -0.38630319 au (symmetry 1) ------------------------------------------ gap : 0.48005004 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.321 0.858 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.140419229173 @ Nuclear repulsion: 21.428571428571 @ Electronic energy: -145.568990657744 @ Final gradient norm: 0.000000821937 Date and time (Linux) : Wed Jan 22 09:42:04 2020 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0000 1.0018 -0.0193 -0.0078 -0.0031 0.0999 0.1116 2 B :s 0.0002 0.0145 0.3144 0.4696 0.7208 0.6087 0.7712 3 B :s -0.0012 -0.0064 0.0225 0.0872 -0.1112 3.5101 3.6721 4 B :s 0.0004 0.0011 -0.1643 -0.2649 0.1496 -2.8865 -4.9759 5 B :s -0.0000 -0.0045 -0.0846 -0.1544 0.2823 -6.7182 -5.3775 6 B :pz 0.0005 0.0305 0.3250 0.4415 -0.5929 -0.2404 -0.0833 7 B :pz -0.0015 -0.0184 -0.0174 0.0285 0.0027 -0.1875 0.6756 8 B :pz 0.0003 -0.0159 -0.1556 -0.2505 0.0715 2.1306 -3.1524 9 B :pz -0.0001 -0.0078 -0.0808 -0.1178 0.0917 -0.9522 1.5551 10 B :dxx 0.0000 -0.0007 -0.0073 -0.0090 0.0078 -0.1381 -0.1557 11 B :dyy 0.0000 -0.0007 -0.0073 -0.0090 0.0078 -0.1381 -0.1557 12 B :dzz -0.0000 -0.0001 0.0142 0.0138 -0.0044 -0.1356 -0.1487 13 B :dxx -0.0001 -0.0021 0.0006 0.0100 -0.0211 1.1147 1.2640 14 B :dyy -0.0001 -0.0021 0.0006 0.0100 -0.0211 1.1147 1.2640 15 B :dzz -0.0003 -0.0035 0.0114 0.0480 -0.0434 1.2936 1.2114 16 B :dxx -0.0000 -0.0003 -0.0015 0.0047 -0.0194 1.2411 1.1443 17 B :dyy -0.0000 -0.0003 -0.0015 0.0047 -0.0194 1.2411 1.1443 18 B :dzz 0.0000 -0.0005 0.0020 0.0038 -0.0379 1.3873 1.1382 19 B :fxxz 0.0000 0.0003 -0.0026 -0.0040 0.0020 -0.0121 0.0172 20 B :fyyz 0.0000 0.0003 -0.0026 -0.0040 0.0020 -0.0121 0.0172 21 B :fzzz 0.0000 0.0005 0.0051 0.0055 -0.0014 0.0008 0.0182 22 B :fxxz -0.0001 0.0002 0.0006 0.0077 0.0019 -0.1547 0.2948 23 B :fyyz -0.0001 0.0002 0.0006 0.0077 0.0019 -0.1547 0.2948 24 B :fzzz -0.0001 -0.0001 0.0045 0.0130 -0.0002 -0.1299 0.3072 25 B :g500 0.0000 0.0000 -0.0005 -0.0007 0.0013 -0.0445 -0.0531 26 B :g500 0.0000 0.0001 -0.0010 -0.0014 0.0026 -0.0890 -0.1062 27 B :g500 -0.0000 -0.0001 -0.0009 -0.0030 0.0027 -0.0992 -0.1006 28 B :g500 0.0000 0.0000 -0.0005 -0.0007 0.0013 -0.0445 -0.0531 29 B :g500 -0.0000 -0.0001 -0.0009 -0.0030 0.0027 -0.0992 -0.1006 30 B :g500 0.0000 0.0000 0.0015 0.0002 0.0005 -0.0509 -0.0465 31 F :s 1.0018 -0.0006 -0.0097 -0.0001 -0.0001 -0.0047 -0.0028 32 F :s 0.0077 0.0039 0.9073 -0.2507 -0.1087 0.1057 -0.1029 33 F :s 0.0003 0.0007 0.0136 0.0008 -0.0085 0.1089 0.0072 34 F :s -0.0023 0.0010 -0.0531 -0.0801 0.0108 0.0457 -0.1758 35 F :s -0.0037 0.0009 -0.0708 -0.1052 0.0152 -1.4263 0.3013 36 F :pz -0.0052 -0.0041 -0.1515 -0.9048 0.1541 0.0873 0.0282 37 F :pz 0.0032 0.0017 -0.0040 -0.0117 0.0046 0.0238 -0.0972 38 F :pz -0.0001 -0.0115 0.0386 0.1161 -0.0248 -0.0852 0.4388 39 F :pz 0.0012 0.0003 0.0267 0.0671 -0.0083 0.5127 -0.2746 46 F :dxx 0.0003 0.0005 0.0046 -0.0087 -0.0018 0.0954 -0.0257 47 F :dyy 0.0003 0.0005 0.0046 -0.0087 -0.0018 0.0954 -0.0257 48 F :dzz 0.0007 0.0022 0.0074 -0.0069 -0.0000 0.0453 -0.0220 52 F :fxxz 0.0002 0.0012 -0.0011 -0.0062 0.0005 0.0161 -0.0441 53 F :fyyz 0.0002 0.0012 -0.0011 -0.0062 0.0005 0.0161 -0.0441 54 F :fzzz 0.0001 0.0008 -0.0024 -0.0075 0.0013 0.0234 -0.0417 Orbital 8 9 10 11 12 13 14 1 B :s -0.1728 0.0000 -0.0936 0.2918 -0.0075 0.2236 0.0000 2 B :s -0.6178 0.0000 -0.2491 0.7534 -0.0232 1.0324 0.0000 3 B :s -4.8438 -0.0000 -4.3163 10.2385 -1.4455 7.9244 -0.0000 4 B :s 13.0280 0.0000 -1.4532 -20.1946 -3.1237 -16.5266 0.0000 5 B :s 3.6347 -0.0000 6.7310 -7.2536 1.9888 -4.0219 -0.0000 6 B :pz -0.0409 0.0000 -0.1458 0.3367 -0.4950 -1.0217 -0.0000 7 B :pz 1.6454 -0.0000 0.2503 0.9110 -3.3152 -1.9299 -0.0000 8 B :pz -1.1781 0.0000 -8.9590 -6.8765 7.3404 5.8696 0.0000 9 B :pz 0.5297 -0.0000 1.1173 1.1901 0.2142 -0.7085 -0.0000 10 B :dxx 0.2255 0.1319 0.1357 -0.4605 -0.0449 -0.3013 0.3247 11 B :dyy 0.2255 -0.1319 0.1357 -0.4605 -0.0449 -0.3013 -0.3247 12 B :dzz 0.1825 -0.0000 0.1886 -0.3306 0.2464 -0.2718 -0.0000 13 B :dxx -1.8495 -0.7570 -1.1578 3.6002 0.2338 2.3851 -2.2510 14 B :dyy -1.8495 0.7570 -1.1578 3.6002 0.2338 2.3851 2.2510 15 B :dzz -0.8233 0.0000 -2.2115 2.8551 -2.4262 2.6286 0.0000 16 B :dxx -1.5388 0.6625 -1.3311 2.4172 -0.5666 1.6482 0.5470 17 B :dyy -1.5388 -0.6625 -1.3311 2.4172 -0.5666 1.6482 -0.5470 18 B :dzz -0.1291 0.0000 -2.9466 2.3593 0.6537 0.6342 0.0000 19 B :fxxz 0.0199 -0.0012 0.0249 0.0245 -0.0231 -0.0669 0.0168 20 B :fyyz 0.0199 0.0012 0.0249 0.0245 -0.0231 -0.0669 -0.0168 21 B :fzzz 0.0504 -0.0000 -0.0183 0.0260 -0.0659 -0.0422 -0.0000 22 B :fxxz 0.4206 0.0164 0.4405 0.4704 -1.0588 -0.8868 -0.1790 23 B :fyyz 0.4206 -0.0164 0.4405 0.4704 -1.0588 -0.8868 0.1790 24 B :fzzz 0.6729 0.0000 0.2193 0.4513 -1.1775 -1.0534 0.0000 25 B :g500 0.0765 0.0633 0.0425 -0.1547 -0.0282 -0.0895 0.1718 26 B :g500 0.1529 0.0000 0.0849 -0.3093 -0.0564 -0.1790 0.0000 27 B :g500 0.0997 0.0641 0.1450 -0.2505 0.1222 -0.1984 0.1673 28 B :g500 0.0765 -0.0633 0.0425 -0.1547 -0.0282 -0.0895 -0.1718 29 B :g500 0.0997 -0.0641 0.1450 -0.2505 0.1222 -0.1984 -0.1673 30 B :g500 0.0438 -0.0000 0.0788 -0.0962 0.1426 -0.1200 -0.0000 31 F :s -0.0228 -0.0000 0.0485 0.0040 -0.0215 0.0319 -0.0000 32 F :s -0.0665 0.0000 0.4628 0.1742 -0.0184 0.1876 -0.0000 33 F :s 0.3710 0.0000 -0.7133 -0.0857 0.1399 -0.3321 0.0000 34 F :s 0.0251 -0.0000 -0.5348 -0.5104 0.6692 -0.3093 -0.0000 35 F :s -7.9771 -0.0000 12.8142 4.2922 2.1672 5.9641 -0.0000 36 F :pz -0.1769 0.0000 0.0257 -0.1219 0.0448 -0.4741 0.0000 37 F :pz -0.1656 -0.0000 0.0354 -0.1832 0.0348 0.3700 -0.0000 38 F :pz 0.9499 -0.0000 -0.4080 0.7976 -0.0700 -1.8620 -0.0000 39 F :pz 2.1131 0.0000 -2.8198 -1.8887 -3.8534 -0.1331 0.0000 40 F :dxx 0.0098 0.0009 -0.0182 -0.0007 0.0071 -0.0108 -0.0042 41 F :dyy 0.0098 -0.0009 -0.0182 -0.0007 0.0071 -0.0108 0.0042 42 F :dzz 0.0057 0.0000 -0.0126 -0.0007 0.0096 -0.0101 0.0000 43 F :dxx 0.0212 0.0027 -0.0496 -0.0049 0.0184 -0.0222 -0.0068 44 F :dyy 0.0212 -0.0027 -0.0496 -0.0049 0.0184 -0.0222 0.0068 45 F :dzz 0.0476 0.0000 -0.0672 -0.0163 -0.0148 -0.0281 0.0000 46 F :dxx 0.3089 0.0085 -0.6872 -0.1725 0.1866 -0.2745 -0.0463 47 F :dyy 0.3089 -0.0085 -0.6872 -0.1725 0.1866 -0.2745 0.0463 48 F :dzz 0.1776 0.0000 -0.4697 -0.1192 0.4059 -0.3956 0.0000 52 F :fxxz -0.0664 0.0006 0.0000 -0.0835 -0.0066 0.1792 -0.0005 53 F :fyyz -0.0664 -0.0006 0.0000 -0.0835 -0.0066 0.1792 0.0005 54 F :fzzz -0.0474 -0.0000 -0.0246 -0.0882 -0.0540 0.1923 -0.0000 56 F :g500 0.0086 0.0000 -0.0148 -0.0006 0.0032 -0.0084 0.0000 57 F :g500 0.0059 0.0000 -0.0124 -0.0025 0.0042 -0.0062 -0.0008 59 F :g500 0.0059 -0.0000 -0.0124 -0.0025 0.0042 -0.0062 0.0008 Orbital 15 1 B :s -0.6222 2 B :s -3.6120 3 B :s -19.2150 4 B :s 31.0568 5 B :s 9.4429 6 B :pz -0.1061 7 B :pz 0.4921 8 B :pz -4.4452 10 B :dxx 0.8295 11 B :dyy 0.8295 12 B :dzz 0.7487 13 B :dxx -6.6952 14 B :dyy -6.6952 15 B :dzz -6.1996 16 B :dxx -3.1342 17 B :dyy -3.1342 18 B :dzz -4.0971 21 B :fzzz -0.0178 22 B :fxxz 0.1820 23 B :fyyz 0.1820 24 B :fzzz 0.1960 25 B :g500 0.2784 26 B :g500 0.5568 27 B :g500 0.5256 28 B :g500 0.2784 29 B :g500 0.5256 30 B :g500 0.2356 31 F :s 0.0757 32 F :s 0.1692 33 F :s -1.0664 34 F :s -1.4839 35 F :s 10.9778 36 F :pz -0.2415 37 F :pz 0.1792 38 F :pz -0.9719 39 F :pz -0.9553 40 F :dxx -0.0273 41 F :dyy -0.0273 42 F :dzz -0.0332 43 F :dxx -0.0759 44 F :dyy -0.0759 45 F :dzz -0.0792 46 F :dxx -1.0024 47 F :dyy -1.0024 48 F :dzz -1.0642 52 F :fxxz 0.0844 53 F :fyyz 0.0844 54 F :fzzz 0.0842 55 F :g500 -0.0107 56 F :g500 -0.0214 57 F :g500 -0.0195 58 F :g500 -0.0107 59 F :g500 -0.0195 60 F :g500 -0.0109 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3082 -0.4347 -0.6522 0.0746 1.2010 0.6987 -0.0633 2 B :px 0.0009 -0.3725 0.9367 -0.5506 2.1416 1.3624 0.0152 3 B :px 0.1353 1.7867 -4.5192 2.8518 -8.7866 -7.2487 0.6602 4 B :px 0.0666 -1.1517 1.6247 -0.3879 1.1288 0.1815 0.1376 5 B :dxz -0.0167 0.0141 0.0623 0.2984 -0.0038 0.1546 0.7054 6 B :dxz -0.0484 -0.0628 -0.3335 -1.7407 0.3417 -1.3195 -4.5698 7 B :dxz -0.0060 0.0057 0.2227 1.7946 0.6237 -1.1839 1.6047 8 B :fxxx 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050 9 B :fxyy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050 10 B :fxzz -0.0076 -0.0122 0.0281 -0.0081 0.0740 -0.0044 0.0370 11 B :fxxx -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471 12 B :fxyy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471 13 B :fxzz -0.0133 -0.1912 0.4508 -0.1868 1.1165 0.3931 0.2915 14 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496 15 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496 16 B :g500 -0.0006 0.0032 0.0321 0.1535 0.0067 0.0606 0.3982 17 F :px -0.9210 0.2630 0.1986 -0.3015 0.0304 -0.3180 0.3705 18 F :px -0.0005 0.0090 0.0374 -0.0483 -0.1361 0.5976 -0.2562 19 F :px 0.0183 -0.0466 -0.1628 0.1380 0.6684 -2.7526 1.1049 20 F :px 0.0260 0.1632 0.1793 -0.7943 -1.3749 3.5385 -1.5937 22 F :dxz 0.0054 0.0020 0.0054 -0.0026 -0.0119 0.0011 0.0150 23 F :dxz 0.0129 -0.0143 0.0420 0.0558 0.1431 -0.2694 0.3371 24 F :fxxx -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058 25 F :fxyy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058 26 F :fxzz -0.0010 0.0005 0.0006 0.0015 -0.0030 0.0118 -0.0002 27 F :fxxx -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109 28 F :fxyy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109 29 F :fxzz -0.0048 0.0088 0.0111 -0.0293 -0.0948 0.3198 -0.1544 Orbital 8 9 10 11 1 B :px 0.0000 -0.0402 1.0206 0.5102 2 B :px -0.0000 0.5370 -2.2712 0.1172 3 B :px -0.0000 0.3977 10.2733 1.5722 4 B :px 0.0000 0.1048 -1.2468 -0.0121 5 B :dxz 0.0000 -0.3038 0.1316 -0.6991 6 B :dxz -0.0000 3.0161 -0.9001 4.0978 7 B :dxz -0.0000 0.7074 0.1352 0.3886 8 B :fxxx -0.0264 0.0206 -0.0707 -0.0033 9 B :fxyy 0.0793 0.0206 -0.0707 -0.0033 10 B :fxzz 0.0000 0.0579 -0.1129 0.0903 11 B :fxxx 0.2177 -0.1498 -1.5057 -0.1747 12 B :fxyy -0.6531 -0.1498 -1.5057 -0.1747 13 B :fxzz 0.0000 1.5803 -1.5689 0.3655 14 B :g500 0.0030 -0.1952 0.0662 -0.3649 15 B :g500 -0.0090 -0.1952 0.0662 -0.3649 16 B :g500 0.0000 -0.0558 0.0351 -0.2655 17 F :px -0.0000 -0.3412 0.1045 -0.5778 18 F :px 0.0000 1.1731 -0.2052 -1.1085 19 F :px -0.0000 -5.1573 0.8686 4.7423 20 F :px 0.0000 -1.4915 -0.0741 -2.5258 21 F :dxz -0.0000 -0.0108 -0.0027 0.0090 22 F :dxz 0.0000 -0.0075 -0.0095 0.0873 23 F :dxz 0.0000 0.7736 -0.2731 1.3432 24 F :fxxx 0.0004 0.0061 -0.0001 -0.0281 25 F :fxyy -0.0011 0.0061 -0.0001 -0.0281 26 F :fxzz 0.0000 0.0143 -0.0001 -0.0239 27 F :fxxx -0.0004 0.4507 -0.0715 -0.5520 28 F :fxyy 0.0012 0.4507 -0.0715 -0.5520 29 F :fxzz -0.0000 0.3604 -0.0418 -0.6253 30 F :g500 0.0001 -0.0060 0.0030 -0.0174 31 F :g500 -0.0003 -0.0060 0.0030 -0.0174 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3082 -0.4347 -0.6522 0.0746 1.2010 0.6987 -0.0633 2 B :py 0.0009 -0.3725 0.9367 -0.5506 2.1416 1.3624 0.0152 3 B :py 0.1353 1.7867 -4.5192 2.8518 -8.7866 -7.2487 0.6602 4 B :py 0.0666 -1.1517 1.6247 -0.3879 1.1288 0.1815 0.1376 5 B :dyz -0.0167 0.0141 0.0623 0.2984 -0.0038 0.1546 0.7054 6 B :dyz -0.0484 -0.0628 -0.3335 -1.7407 0.3417 -1.3195 -4.5698 7 B :dyz -0.0060 0.0057 0.2227 1.7946 0.6237 -1.1839 1.6047 8 B :fxxy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050 9 B :fyyy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050 10 B :fyzz -0.0076 -0.0122 0.0281 -0.0081 0.0740 -0.0044 0.0370 11 B :fxxy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471 12 B :fyyy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471 13 B :fyzz -0.0133 -0.1912 0.4508 -0.1868 1.1165 0.3931 0.2915 14 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496 15 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496 16 B :g500 -0.0006 0.0032 0.0321 0.1535 0.0067 0.0606 0.3982 17 F :py -0.9210 0.2630 0.1986 -0.3015 0.0304 -0.3180 0.3705 18 F :py -0.0005 0.0090 0.0374 -0.0483 -0.1361 0.5976 -0.2562 19 F :py 0.0183 -0.0466 -0.1628 0.1380 0.6684 -2.7526 1.1049 20 F :py 0.0260 0.1632 0.1793 -0.7943 -1.3749 3.5385 -1.5937 22 F :dyz 0.0054 0.0020 0.0054 -0.0026 -0.0119 0.0011 0.0150 23 F :dyz 0.0129 -0.0143 0.0420 0.0558 0.1431 -0.2694 0.3371 24 F :fxxy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058 25 F :fyyy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058 26 F :fyzz -0.0010 0.0005 0.0006 0.0015 -0.0030 0.0118 -0.0002 27 F :fxxy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109 28 F :fyyy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109 29 F :fyzz -0.0048 0.0088 0.0111 -0.0293 -0.0948 0.3198 -0.1544 Orbital 8 9 10 11 1 B :py 0.0000 -0.0402 1.0206 0.5102 2 B :py 0.0000 0.5370 -2.2712 0.1172 3 B :py -0.0000 0.3977 10.2733 1.5722 4 B :py 0.0000 0.1048 -1.2468 -0.0121 5 B :dyz 0.0000 -0.3038 0.1316 -0.6991 6 B :dyz 0.0000 3.0161 -0.9001 4.0978 7 B :dyz -0.0000 0.7074 0.1352 0.3886 8 B :fxxy 0.0793 0.0206 -0.0707 -0.0033 9 B :fyyy -0.0264 0.0206 -0.0707 -0.0033 10 B :fyzz -0.0000 0.0579 -0.1129 0.0903 11 B :fxxy -0.6531 -0.1498 -1.5057 -0.1747 12 B :fyyy 0.2177 -0.1498 -1.5057 -0.1747 13 B :fyzz 0.0000 1.5803 -1.5689 0.3655 14 B :g500 -0.0090 -0.1952 0.0662 -0.3649 15 B :g500 0.0030 -0.1952 0.0662 -0.3649 16 B :g500 0.0000 -0.0558 0.0351 -0.2655 17 F :py -0.0000 -0.3412 0.1045 -0.5778 18 F :py 0.0000 1.1731 -0.2052 -1.1085 19 F :py -0.0000 -5.1573 0.8686 4.7423 20 F :py 0.0000 -1.4915 -0.0741 -2.5258 21 F :dyz -0.0000 -0.0108 -0.0027 0.0090 22 F :dyz 0.0000 -0.0075 -0.0095 0.0873 23 F :dyz 0.0000 0.7736 -0.2731 1.3432 24 F :fxxy -0.0011 0.0061 -0.0001 -0.0281 25 F :fyyy 0.0004 0.0061 -0.0001 -0.0281 26 F :fyzz 0.0000 0.0143 -0.0001 -0.0239 27 F :fxxy 0.0012 0.4507 -0.0715 -0.5520 28 F :fyyy -0.0004 0.4507 -0.0715 -0.5520 29 F :fyzz -0.0000 0.3604 -0.0418 -0.6253 30 F :g500 -0.0003 -0.0060 0.0030 -0.0174 31 F :g500 0.0001 -0.0060 0.0030 -0.0174 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2639 -0.6494 0.2933 -0.2103 -1.5981 0.0000 0.1613 2 B :dxy -1.5141 4.5020 -2.0407 1.3882 6.9881 0.0000 -0.8415 3 B :dxy 1.3251 -1.0940 0.4198 -0.0369 -0.8546 0.0000 0.0157 4 B :fxyz -0.0024 -0.0335 -0.1052 -0.0424 -0.0419 0.0000 -0.5628 5 B :fxyz 0.0327 0.3581 0.9391 0.8358 0.0117 -0.0000 -0.0364 6 B :g500 0.1265 -0.3436 0.1520 -0.0984 -0.7273 -0.2886 0.1697 7 B :g500 0.1265 -0.3436 0.1520 -0.0984 -0.7273 0.2886 0.1697 8 B :g500 0.1283 -0.3346 0.1846 -0.0674 -0.7369 -0.0000 -0.5135 9 F :dxy 0.0018 0.0084 0.0081 -0.0004 -0.0014 -0.0000 -0.0246 10 F :dxy 0.0054 0.0135 0.0089 -0.1294 -0.0055 -0.0000 -0.0004 11 F :dxy 0.0170 0.0927 0.0566 -1.3814 0.0289 -0.0000 0.7126 13 F :fxyz 0.0012 0.0010 0.0364 0.0173 0.0102 0.0000 0.1731 14 F :g500 0.0003 -0.0000 -0.0002 0.0280 -0.0013 -0.0009 -0.0224 15 F :g500 0.0003 -0.0000 -0.0002 0.0280 -0.0013 0.0009 -0.0224 16 F :g500 0.0001 0.0016 0.0007 0.0255 -0.0010 0.0000 0.0013 Orbital 8 9 10 1 B :dxy 0.0104 0.3577 0.0330 2 B :dxy 0.0637 5.3323 -1.4140 3 B :dxy 0.0231 -0.5028 0.0573 4 B :fxyz -0.8598 0.0302 0.2849 5 B :fxyz 0.6823 -0.0409 -0.2995 6 B :g500 -0.0676 -0.6810 0.1455 7 B :g500 -0.0676 -0.6810 0.1455 8 B :g500 0.5358 -0.6668 0.2447 9 F :dxy -0.0080 -0.0311 -0.2333 10 F :dxy -0.0250 -0.0120 0.0153 11 F :dxy -0.4747 0.1265 0.8212 12 F :fxyz -0.0231 -0.0006 -0.0053 13 F :fxyz 0.2484 -0.0004 0.0807 14 F :g500 -0.0044 -0.0208 -0.1475 15 F :g500 -0.0044 -0.0208 -0.1475 16 F :g500 -0.0185 -0.0113 -0.1499 Total CPU time used in SIRIUS : 2.43 seconds Total wall time used in SIRIUS : 0.88 seconds Date and time (Linux) : Wed Jan 22 09:42:04 2020 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5575722329268444 Iter. 1: Coupled cluster CC2 energy : -124.5574343508980206 Iter. 2: Coupled cluster CC2 energy : -124.5608496584095803 Iter. 3: Coupled cluster CC2 energy : -124.5616819178555374 Iter. 4: Coupled cluster CC2 energy : -124.5615827994638636 Iter. 5: Coupled cluster CC2 energy : -124.5615800702835543 Iter. 6: Coupled cluster CC2 energy : -124.5615885302416217 Iter. 7: Coupled cluster CC2 energy : -124.5615891589342681 Iter. 8: Coupled cluster CC2 energy : -124.5615889741483215 Iter. 9: Coupled cluster CC2 energy : -124.5615889847917401 Iter. 10: Coupled cluster CC2 energy : -124.5615889917566363 CC2 energy converged to within 0.10D-07 is -124.561588991757 Final 2-norm of the CC vector function: 4.17088085D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1404192292 Total MP2 energy: -124.5575722329 Total CC2 energy: -124.5615889918 +--------------------------------------------+ ! 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 0.3141335048 8.5480074922 2 0.3547185933 9.6523839292 3 0.5141060862 13.9895382352 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.247455486962181 @@ 1 2 -124.206870398438511 @@ 1 3 -124.047482905596553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2279 % Double Excitation Contribution : 2.7721 % ||T1||/||T2|| : 5.9223 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 | | 0.945565 | | 1 1 | 2 5 | 222 | | -0.232054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.081424 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.039085 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.049019 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.035735 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.035735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4446 % Double Excitation Contribution : 2.5554 % ||T1||/||T2|| : 6.1752 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 | | 0.252001 | | 1 1 | 2 5 | 222 | | 0.946065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.071358 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.070838 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.039272 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.036938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0004 % Double Excitation Contribution : 2.9996 % ||T1||/||T2|| : 5.6866 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 | | 0.955670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.047124 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.055722 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.039744 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.037854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034639 -------------------------- 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 0.2826517214 7.6913445899 2 0.3227800027 8.7832906696 3 0.4763055266 12.9609326846 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.278937270309555 @@ 1 2 -124.238808989025301 @@ 1 3 -124.085283465193811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4490 % Double Excitation Contribution (+/-): 0.1164 % / 0.4346 % ||T1||/||T2|| : 13.4340 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 | | 0.946485 | | 1 1 | 3 5 | 223 | | 0.232898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.022349 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.019825 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.018342 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.017557 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015574 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5450 % Double Excitation Contribution (+/-): 0.0667 % / 0.3883 % ||T1||/||T2|| : 14.7913 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 | | 0.968458 | | 1 1 | 6 5 | 226 | | -0.202399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030478 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.015829 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.015127 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.020556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2773 % Double Excitation Contribution (+/-): 0.1556 % / 0.5671 % ||T1||/||T2|| : 11.7203 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 | | -0.255160 | | 1 1 | 3 5 | 223 | | 0.903598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.017434 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.038640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017003 ******************************************************************************* -------------------------- 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 0.2521286307 6.8607690395 2 0.3812713391 10.3749208974 3 0.5741201282 15.6226033918 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.309460361086877 @@ 2 2 -124.180317652623643 @@ 2 3 -123.987468863531134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0368 % Double Excitation Contribution : 2.9632 % ||T1||/||T2|| : 5.7226 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 | | 0.912682 | | 2 1 | 2 5 | 126 | | 0.347873 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.060677 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.050839 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.037234 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9827 % Double Excitation Contribution : 3.0173 % ||T1||/||T2|| : 5.6694 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 | | -0.354479 | | 2 1 | 2 5 | 126 | | 0.894425 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.081733 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072777 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.043635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3530 % Double Excitation Contribution : 3.6470 % ||T1||/||T2|| : 5.1400 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 | | 0.965396 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.040872 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060306 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.039966 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.063690 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.057127 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.044908 | | 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | -0.040612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038194 ******************************************************************************* -------------------------- 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 0.1481279881 4.0307675967 2 0.3623835041 9.8609567610 3 0.5650990918 15.3771285028 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.413461003645921 @@ 2 2 -124.199205487670596 @@ 2 3 -123.996489899990394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6931 % Double Excitation Contribution (+/-): 0.0637 % / 0.2432 % ||T1||/||T2|| : 18.0227 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 | | 0.803948 | | 2 1 | 2 5 | 126 | | 0.575204 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.015435 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.011181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3709 % Double Excitation Contribution (+/-): 0.0923 % / 0.5369 % ||T1||/||T2|| : 12.5676 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 | | -0.582721 | | 2 1 | 2 5 | 126 | | 0.784296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029427 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019757 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017072 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018332 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.016324 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.1142 % / 0.5072 % ||T1||/||T2|| : 12.6458 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 | | 0.973982 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.027516 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.021023 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.017076 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.016750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015766 ******************************************************************************* -------------------------- 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 0.2521286307 6.8607690395 2 0.3812713391 10.3749208974 3 0.5741201282 15.6226033918 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.309460361086863 @@ 3 2 -124.180317652623643 @@ 3 3 -123.987468863531191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0368 % Double Excitation Contribution : 2.9632 % ||T1||/||T2|| : 5.7226 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 | | 0.912682 | | 3 1 | 2 5 | 126 | | 0.347873 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.060677 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.050839 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.037234 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9827 % Double Excitation Contribution : 3.0173 % ||T1||/||T2|| : 5.6694 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 | | -0.354479 | | 3 1 | 2 5 | 126 | | 0.894425 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.081733 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072777 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.043635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3530 % Double Excitation Contribution : 3.6470 % ||T1||/||T2|| : 5.1400 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 | | 0.965396 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.040872 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060306 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.039966 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.063690 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.057127 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.044908 | | 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | -0.040612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038194 ******************************************************************************* -------------------------- 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 0.1481279881 4.0307675967 2 0.3623835041 9.8609567610 3 0.5650990918 15.3771285027 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.413461003645921 @@ 3 2 -124.199205487670596 @@ 3 3 -123.996489899990465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6931 % Double Excitation Contribution (+/-): 0.0637 % / 0.2432 % ||T1||/||T2|| : 18.0227 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 | | 0.803948 | | 3 1 | 2 5 | 126 | | 0.575204 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.015435 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.011181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3709 % Double Excitation Contribution (+/-): 0.0923 % / 0.5369 % ||T1||/||T2|| : 12.5676 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 | | -0.582721 | | 3 1 | 2 5 | 126 | | 0.784296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029427 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019757 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017072 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018332 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.016324 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.1142 % / 0.5072 % ||T1||/||T2|| : 12.6458 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 | | 0.973982 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.027516 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.021023 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.017076 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.016750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015766 ******************************************************************************* -------------------------- 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. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4997900279 13.5999784726 2 0.5350311732 14.5589388174 3 0.5362711849 14.5926812530 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.061798963891334 @@ 4 2 -124.026557818586340 @@ 4 3 -124.025317806858084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6167 % Double Excitation Contribution : 4.3833 % ||T1||/||T2|| : 4.6705 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 | | 0.973646 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.108791 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052294 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052294 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.075265 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.043253 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.059228 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.042498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8623 % Double Excitation Contribution : 5.1377 % ||T1||/||T2|| : 4.2970 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 | | 0.583177 | | 2 3 | 2 1 | 113 | | 0.344221 | | 3 2 | 1 1 | 81 | | -0.583177 | | 3 2 | 2 1 | 82 | | -0.344221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.045810 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.045810 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.045810 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.045810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3714 % Double Excitation Contribution : 5.6286 % ||T1||/||T2|| : 4.0947 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 | | 0.583347 | | 2 3 | 2 1 | 113 | | 0.341543 | | 3 2 | 1 1 | 81 | | 0.583347 | | 3 2 | 2 1 | 82 | | 0.341543 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.047500 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.047500 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.052841 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.052841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.194290 Printed all double excitations greater than 0.047449 ******************************************************************************* -------------------------- 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. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4866830401 13.2433191939 2 0.5245818586 14.2745985049 3 0.5342820148 14.5385531814 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.074905951611726 @@ 4 2 -124.037007133120511 @@ 4 3 -124.027306976947699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4106 % Double Excitation Contribution (+/-): 0.1136 % / 0.4758 % ||T1||/||T2|| : 12.9870 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 | | 0.943103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.026825 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.018691 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.016983 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.016955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.3961 % / 1.1486 % ||T1||/||T2|| : 7.9834 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 | | 0.558920 | | 2 3 | 2 1 | 113 | | 0.341170 | | 3 2 | 1 1 | 81 | | 0.558920 | | 3 2 | 2 1 | 82 | | 0.341170 | | 4 1 | 1 5 | 65 | | -0.296313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005371 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005371 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.005176 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005770 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005149 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010371 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007884 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010371 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007884 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.005176 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005770 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005149 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.008925 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.006258 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.005551 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.005552 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.005418 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.005733 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007006 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008218 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011005 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011957 | | 4 1 1 1 | 13 27 1 4 | 13 192 | (+) 78211 | 0.005194 | | 4 1 1 1 | 13 27 1 4 | 13 192 | (-) 78211 | -0.005313 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006780 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.007204 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.005704 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.008872 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005616 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.005164 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006034 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.006783 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.006300 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.007550 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006171 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.018392 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013373 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011916 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013081 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009662 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010732 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008154 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006965 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.005768 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007010 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011159 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009963 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007582 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006857 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010074 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010027 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005821 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006574 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.005842 | | 4 1 1 1 | 13 30 4 4 | 61 195 | (+) 78685 | -0.005347 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005613 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.006284 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (+) 88605 | 0.005407 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.006727 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.005164 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.006034 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.006783 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.006300 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.007550 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.006171 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.018392 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013373 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013081 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010732 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006965 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.005768 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.007010 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007272 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007816 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007215 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005536 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006040 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.006369 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011916 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005821 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005613 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006284 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (+) 78158 | 0.005407 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.006727 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.005418 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.005733 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007006 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.008218 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.011005 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.011957 | | 3 1 2 1 | 14 45 1 5 | 94 265 | (+) 88658 | 0.005194 | | 3 1 2 1 | 14 45 1 5 | 94 265 | (-) 88658 | -0.005313 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006780 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.007204 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.020938 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014662 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014911 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012836 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007656 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005678 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010074 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010027 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006574 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.005842 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020938 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014662 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014911 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012836 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007656 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005678 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.007272 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007816 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007215 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005536 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006040 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.006369 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.005704 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.008872 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005616 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011159 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009963 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007582 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006857 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009662 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008154 | | 4 2 1 2 | 3 3 3 1 | 35 278 | (+) 90445 | 0.005347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.004972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1571 % Double Excitation Contribution (+/-): 0.4650 % / 1.3779 % ||T1||/||T2|| : 7.2981 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 | | -0.593814 | | 2 3 | 2 1 | 113 | | -0.349007 | | 3 2 | 1 1 | 81 | | 0.593814 | | 3 2 | 2 1 | 82 | | 0.349007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005581 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.014474 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009575 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009575 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.005997 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006937 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005684 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006937 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.005684 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006937 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.005684 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006937 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005684 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.005838 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006192 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007584 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008873 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011847 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.012847 | | 4 1 1 1 | 13 27 1 4 | 13 192 | (+) 78211 | 0.005550 | | 4 1 1 1 | 13 27 1 4 | 13 192 | (-) 78211 | -0.005685 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.007278 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.007728 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.006447 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.005535 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.009853 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006368 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006012 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006583 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.007660 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.006961 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.008244 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006717 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020590 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015103 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013485 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014098 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010623 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.011376 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.009198 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007260 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.005962 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007244 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013735 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011523 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008109 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007215 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.011251 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011700 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.006366 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006815 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006205 | | 4 1 1 1 | 13 30 4 4 | 61 195 | (+) 78685 | -0.005974 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.006029 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.006753 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (+) 88605 | -0.005791 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | 0.007207 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006012 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006583 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.007660 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006961 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.008244 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006717 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.020590 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.015103 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014098 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011376 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007260 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.005962 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.007244 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007662 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.008279 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007589 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005802 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.006360 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006719 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013485 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.006366 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.006029 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006753 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (+) 78158 | 0.005791 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.007207 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005838 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006192 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.007584 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008873 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.011847 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.012847 | | 3 1 2 1 | 14 45 1 5 | 94 265 | (+) 88658 | -0.005550 | | 3 1 2 1 | 14 45 1 5 | 94 265 | (-) 88658 | 0.005685 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.007278 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007728 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.026020 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017587 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016496 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.014014 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.008309 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006119 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.011251 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.011700 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006815 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006205 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.026020 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.017587 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016496 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.014014 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.008309 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006119 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.007662 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.008279 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007589 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005802 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006360 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.006719 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.006447 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.005535 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.009853 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006368 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.013735 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.011523 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008109 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007215 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.010623 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.009198 | | 4 2 1 2 | 3 3 3 1 | 35 278 | (+) 90445 | -0.005974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.005430 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5615889917566363 Iter. 1: Coupled cluster CCSD energy : -124.5609950897039369 Iter. 2: Coupled cluster CCSD energy : -124.5688091749863844 Iter. 3: Coupled cluster CCSD energy : -124.5695133453418038 Iter. 4: Coupled cluster CCSD energy : -124.5690944069748838 Iter. 5: Coupled cluster CCSD energy : -124.5691340253270596 Iter. 6: Coupled cluster CCSD energy : -124.5691273705997730 Iter. 7: Coupled cluster CCSD energy : -124.5691268390196882 Iter. 8: Coupled cluster CCSD energy : -124.5691268392188249 CCSD energy converged to within 0.10D-07 is -124.569126839219 Final 2-norm of the CC vector function: 2.23285014D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1404192292 Total RSTAR energy: -124.5615889918 Total CCSD energy: -124.5691268392 +--------------------------------------------+ ! 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 0.3154959993 8.5850828527 2 0.3535307825 9.6200619522 3 0.5084214362 13.8348510408 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.253630839954738 @@ 1 2 -124.215596056736345 @@ 1 3 -124.060705403027328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4625 % Double Excitation Contribution : 4.5375 % ||T1||/||T2|| : 4.5868 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 | | 0.941373 | | 1 1 | 2 5 | 222 | | -0.209988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.091784 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.069179 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.065812 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049452 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.045720 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.045720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7982 % Double Excitation Contribution : 5.2018 % ||T1||/||T2|| : 4.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.222570 | | 1 1 | 2 5 | 222 | | 0.937954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.092813 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.084675 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057001 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.061315 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.047566 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.050249 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.045789 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.050249 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.045789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5331 % Double Excitation Contribution : 20.4669 % ||T1||/||T2|| : 1.9713 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 | | 0.870650 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.177003 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.225049 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.177003 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.225049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.178363 Printed all double excitations greater than 0.090481 -------------------------- 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 0.2862844939 7.7901973562 2 0.3262962017 8.8789713101 3 0.4784394215 13.0189989198 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.282842345342914 @@ 1 2 -124.242830637542014 @@ 1 3 -124.090687417710782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.1339 % / 0.7631 % ||T1||/||T2|| : 10.5112 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 | | 0.947221 | | 1 1 | 3 5 | 223 | | 0.230469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027092 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.025751 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023027 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027217 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020828 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1838 % Double Excitation Contribution (+/-): 0.0674 % / 0.7488 % ||T1||/||T2|| : 11.0234 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 | | 0.968595 | | 1 1 | 6 5 | 226 | | -0.202708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.039387 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026257 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.022182 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024112 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.021584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8655 % Double Excitation Contribution (+/-): 0.1647 % / 0.9697 % ||T1||/||T2|| : 9.3351 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 | | -0.244758 | | 1 1 | 3 5 | 223 | | 0.906996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.049824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021303 ******************************************************************************* -------------------------- 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 0.2518286412 6.8526059115 2 0.3814969569 10.3810602683 3 0.5635022825 15.3336771124 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.317298197991349 @@ 2 2 -124.187629882349100 @@ 2 3 -124.005624556715148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9228 % Double Excitation Contribution : 5.0772 % ||T1||/||T2|| : 4.3239 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 | | 0.900933 | | 2 1 | 2 5 | 126 | | 0.348437 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.081192 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.075935 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.046895 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.053278 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.046895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1814 % Double Excitation Contribution : 5.8186 % ||T1||/||T2|| : 4.0232 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 | | -0.346790 | | 2 1 | 2 5 | 126 | | 0.879543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048823 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.099539 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.119176 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.069508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4353 % Double Excitation Contribution : 18.5647 % ||T1||/||T2|| : 2.0944 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 | | 0.878969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.101800 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.203150 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.128461 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.220462 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.097173 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.096023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.180483 Printed all double excitations greater than 0.086174 ******************************************************************************* -------------------------- 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 0.1520752883 4.1381790985 2 0.3639938402 9.9047762359 3 0.5647298507 15.3670809413 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.417051550927425 @@ 2 2 -124.205132999011255 @@ 2 3 -124.004396988552671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4901 % Double Excitation Contribution (+/-): 0.0673 % / 0.4425 % ||T1||/||T2|| : 13.9687 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 | | 0.803653 | | 2 1 | 2 5 | 126 | | 0.573848 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.023478 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.014519 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015452 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8856 % Double Excitation Contribution (+/-): 0.1026 % / 1.0118 % ||T1||/||T2|| : 9.4198 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 | | -0.579429 | | 2 1 | 2 5 | 126 | | 0.783594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022399 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043902 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027219 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028611 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022281 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4092 % Double Excitation Contribution (+/-): 0.1261 % / 1.4647 % ||T1||/||T2|| : 7.8652 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 | | 0.976001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.031670 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034047 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026809 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.029645 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.039877 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.030625 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027311 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.026644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025225 ******************************************************************************* -------------------------- 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 0.2518286412 6.8526059115 2 0.3814969569 10.3810602683 3 0.5635022825 15.3336771124 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.317298197991349 @@ 3 2 -124.187629882348986 @@ 3 3 -124.005624556715176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9228 % Double Excitation Contribution : 5.0772 % ||T1||/||T2|| : 4.3239 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 | | 0.900933 | | 3 1 | 2 5 | 126 | | 0.348437 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.081192 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.075935 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.046895 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.053278 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.046895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1814 % Double Excitation Contribution : 5.8186 % ||T1||/||T2|| : 4.0232 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 | | -0.346790 | | 3 1 | 2 5 | 126 | | 0.879543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048823 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.099539 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.119176 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.069508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4353 % Double Excitation Contribution : 18.5647 % ||T1||/||T2|| : 2.0944 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 | | 0.878969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.101800 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.203150 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.128461 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.220462 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.097173 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.096023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.180483 Printed all double excitations greater than 0.086174 ******************************************************************************* -------------------------- 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 0.1520752883 4.1381790985 2 0.3639938402 9.9047762360 3 0.5647298507 15.3670809413 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.417051550927440 @@ 3 2 -124.205132999011141 @@ 3 3 -124.004396988552699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4901 % Double Excitation Contribution (+/-): 0.0673 % / 0.4425 % ||T1||/||T2|| : 13.9687 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 | | 0.803653 | | 3 1 | 2 5 | 126 | | 0.573848 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.023478 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.014519 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015452 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8856 % Double Excitation Contribution (+/-): 0.1026 % / 1.0118 % ||T1||/||T2|| : 9.4198 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 | | -0.579429 | | 3 1 | 2 5 | 126 | | 0.783594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022399 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043902 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027219 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028611 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022281 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4092 % Double Excitation Contribution (+/-): 0.1261 % / 1.4647 % ||T1||/||T2|| : 7.8652 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 | | 0.976001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.031670 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034047 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026809 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.029645 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.039877 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.030625 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027311 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.026644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025225 ******************************************************************************* -------------------------- 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 0.4500009754 12.2451494362 2 0.5314699056 14.4620317986 3 0.5392743164 14.6744006191 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.119125863827563 @@ 4 2 -124.037656933572279 @@ 4 3 -124.029852522783088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0343 % Double Excitation Contribution : 53.9657 % ||T1||/||T2|| : 0.9236 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 | | 0.640734 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.467387 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.347727 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.347727 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.213459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.135697 Printed all double excitations greater than 0.146923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6178 % Double Excitation Contribution : 12.3822 % ||T1||/||T2|| : 2.6601 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 | | 0.446587 | | 2 3 | 2 1 | 113 | | 0.263552 | | 3 2 | 1 1 | 81 | | 0.446587 | | 3 2 | 2 1 | 82 | | 0.263552 | | 4 1 | 1 5 | 65 | | 0.565146 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.168543 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.126230 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.126230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.187209 Printed all double excitations greater than 0.070377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0953 % Double Excitation Contribution : 5.9047 % ||T1||/||T2|| : 3.9919 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 | | 0.573869 | | 2 3 | 2 1 | 113 | | 0.349889 | | 3 2 | 1 1 | 81 | | -0.573869 | | 3 2 | 2 1 | 82 | | -0.349889 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.036411 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.036411 | | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.009795 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.023730 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.011418 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.020158 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.011951 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.009795 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.023730 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.011418 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.020158 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.011951 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.023730 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.020158 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.011418 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.011951 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.009795 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.023730 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.020158 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.011418 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.011951 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.009795 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016371 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.013100 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.009935 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012771 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.019992 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.012500 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.020751 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.011884 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.015818 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016371 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.019998 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.016639 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014678 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.012189 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037987 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.027935 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.025164 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.020033 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.014843 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.012436 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.023077 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.021175 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.016978 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.014795 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.011243 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.023982 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.021175 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014294 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.011252 | | 4 1 1 1 | 13 30 4 4 | 61 195 | 78685 | 0.010031 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.011725 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.012866 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016371 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.019998 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.016639 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014678 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.012189 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037987 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.027935 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.025164 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.020033 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.014843 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.012436 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.029590 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.014565 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.013100 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.020798 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.010539 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.009820 | | 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | 0.010368 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011725 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.012866 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.009820 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.009935 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012771 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019992 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.012500 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037987 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.028839 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.029735 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.025512 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.017373 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.011189 | | 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.010181 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.023982 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.021175 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014294 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.011252 | | 3 1 2 1 | 31 48 1 5 | 111 268 | 89101 | -0.010031 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016371 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.013100 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037987 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.028839 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.029735 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.025512 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.017373 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.011189 | | 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | 0.010181 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.029590 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.014565 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.013100 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.020798 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.010539 | | 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | -0.010368 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.020751 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.011884 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.015818 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.023077 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.021175 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.016978 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.014795 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.011243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.009720 ******************************************************************************* -------------------------- 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 0.4692817685 12.7698065062 2 0.4872982923 13.2600610579 3 0.5262354231 14.3195942836 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.099845070689980 @@ 4 2 -124.081828546870526 @@ 4 3 -124.042891416091209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0740 % Double Excitation Contribution (+/-): 0.6006 % / 65.3254 % ||T1||/||T2|| : 0.7189 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 | | -0.344685 | | 2 3 | 2 1 | 113 | | -0.215333 | | 3 2 | 1 1 | 81 | | 0.344685 | | 3 2 | 2 1 | 82 | | 0.215333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.508819 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.386198 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.386198 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.240933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.116746 Printed all double excitations greater than 0.162390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8562 % Double Excitation Contribution (+/-): 0.1222 % / 1.0216 % ||T1||/||T2|| : 9.2965 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 | | 0.952066 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.021960 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.021960 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.040712 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.027861 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030022 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026454 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1324 % Double Excitation Contribution (+/-): 0.3664 % / 1.5012 % ||T1||/||T2|| : 7.2487 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 | | 0.559552 | | 2 3 | 2 1 | 113 | | 0.350509 | | 3 2 | 1 1 | 81 | | 0.559552 | | 3 2 | 2 1 | 82 | | 0.350509 | | 4 1 | 1 5 | 65 | | -0.249399 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.024976 | | 3 2 1 1 | 4 1 5 5 | 128 125 | (-) 28152 | 0.007959 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.006711 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.024976 | | 3 2 1 1 | 1 4 5 5 | 125 128 | (-) 28827 | -0.007959 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.006711 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.007117 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.009194 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.006401 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.008416 | | 4 2 2 1 | 6 2 1 5 | 161 126 | (-) 28411 | 0.006165 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015632 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007217 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.013240 | | 1 2 3 1 | 41 2 1 5 | 212 126 | (-) 28462 | -0.006902 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015632 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.013240 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007217 | | 3 1 1 2 | 2 2 5 1 | 126 157 | (-) 35382 | 0.006902 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.006401 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.007117 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.009194 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.008416 | | 3 1 1 2 | 2 22 5 1 | 126 177 | (-) 39902 | -0.006165 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.013217 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.008571 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.009066 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008003 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.007463 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006279 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008085 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009865 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006149 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.009477 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.010405 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006522 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.011304 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.007490 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007904 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007469 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.009808 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.008899 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007944 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.008886 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007163 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.006026 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.014073 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.011044 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008009 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011369 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.006819 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.009338 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005986 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006871 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006381 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.010826 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009403 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008336 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007255 | | 4 1 1 1 | 14 30 2 4 | 30 195 | (-) 78654 | 0.005555 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008851 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.008981 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006590 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.005479 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005740 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.006313 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007904 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007469 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.009808 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008899 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007944 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.008886 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007163 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006026 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.014073 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.011044 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011369 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.009338 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006871 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006381 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.011695 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.014968 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.009521 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.007019 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.006218 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.007788 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010419 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.007096 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008009 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.005740 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.006313 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006279 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008085 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.009865 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006149 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.017979 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.013429 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014389 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012602 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.008553 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005542 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008851 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008981 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006590 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.005479 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.017979 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.013429 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014389 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012602 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.008553 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005542 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.011695 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.014968 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.009521 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.007019 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.006218 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.007788 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010419 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.007096 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.009477 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.010405 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006522 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.011304 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.007490 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.010826 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009403 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.008336 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007255 | | 2 1 3 1 | 31 48 1 5 | 142 268 | (-) 89132 | 0.005555 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.006819 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.005466 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5691268392188249 Iter. 1: Coupled cluster CC3 energy : -124.5817140829169745 Iter. 2: Coupled cluster CC3 energy : -124.5814638089472908 Iter. 3: Coupled cluster CC3 energy : -124.5819527951382923 Iter. 4: Coupled cluster CC3 energy : -124.5820849234559660 Iter. 5: Coupled cluster CC3 energy : -124.5820647462074362 Iter. 6: Coupled cluster CC3 energy : -124.5820654549580979 Iter. 7: Coupled cluster CC3 energy : -124.5820662300459816 Iter. 8: Coupled cluster CC3 energy : -124.5820660152541564 Iter. 9: Coupled cluster CC3 energy : -124.5820660362739147 Iter. 10: Coupled cluster CC3 energy : -124.5820660311323564 CC3 energy converged to within 0.10D-07 is -124.582066031132 Final 2-norm of the CC vector function: 4.38141993D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1404192292 Total RSTAR energy: -124.5691268392 Total CC3 energy: -124.5820660311 +--------------------------------------------+ ! 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= 0.508421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096014901 8.4246851003 2 0.3503222458 9.5327532286 3 0.4865277488 13.2390935025 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.272464540988381 @@ 1 2 -124.231743785300722 @@ 1 3 -124.095538282290420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4918 % Double Excitation Contribution : 5.5082 % ||T1||/||T2|| : 4.1418 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 | | 0.935133 | | 1 1 | 2 5 | 222 | | -0.217968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.101402 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070738 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.072577 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049283 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057123 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194414 Printed all double excitations greater than 0.046939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8571 % Double Excitation Contribution : 6.1429 % ||T1||/||T2|| : 3.9088 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 | | 0.216770 | | 1 1 | 2 5 | 222 | | 0.934394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.098059 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087468 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.058907 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.062826 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.063052 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.051360 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.063052 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.051360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193760 Printed all double excitations greater than 0.049570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3998 % Double Excitation Contribution : 66.6002 % ||T1||/||T2|| : 0.7082 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 | | 0.127971 | | 1 1 | 3 5 | 223 | | 0.535197 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.334827 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.432273 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.334827 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.432273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.115585 Printed all double excitations greater than 0.163218 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= 0.486528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309684 8.426919 2 0.350365 9.533910 3 0.486735 13.244734 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= 0.486735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309683 8.426903 2 0.350364 9.533901 3 0.486733 13.244689 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.095332637231223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5008 % Double Excitation Contribution : 5.4992 % ||T1||/||T2|| : 4.1454 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 | | 0.935192 | | 1 1 | 2 5 | 222 | | -0.217890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.101295 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070731 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.072518 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049296 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057024 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8638 % Double Excitation Contribution : 6.1362 % ||T1||/||T2|| : 3.9111 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 | | 0.216806 | | 1 1 | 2 5 | 222 | | 0.934419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.098010 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087435 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.058894 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.062817 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.062973 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.051340 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.062973 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.051340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6232 % Double Excitation Contribution : 66.3768 % ||T1||/||T2|| : 0.7117 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 | | 0.127960 | | 1 1 | 3 5 | 223 | | 0.537225 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.334181 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.431572 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.334181 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.431572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.115971 Printed all double excitations greater than 0.162944 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= 0.350364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310154 8.439707 2 0.350614 9.540685 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= 0.350614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310153 8.439690 2 0.350613 9.540676 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.231452634402899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5536 % Double Excitation Contribution : 5.4464 % ||T1||/||T2|| : 4.1666 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 | | 0.935557 | | 1 1 | 2 5 | 222 | | -0.217394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.100752 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070692 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.072193 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049348 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056399 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9058 % Double Excitation Contribution : 6.0942 % ||T1||/||T2|| : 3.9254 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 | | 0.217060 | | 1 1 | 2 5 | 222 | | 0.934568 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.097720 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087286 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.058825 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.062764 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.062544 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.051153 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.062544 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.051153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193810 Printed all double excitations greater than 0.049373 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310284 8.443268 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310284 8.443259 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.271781959263478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5681 % Double Excitation Contribution : 5.4319 % ||T1||/||T2|| : 4.1725 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 | | 0.935635 | | 1 1 | 2 5 | 222 | | -0.217357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.100577 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070678 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.072092 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049363 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056242 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046613 -------------------------- 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= 0.478439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2815245329 7.6606722299 2 0.3241911179 8.8216890653 3 0.4742924132 12.9061530823 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.300541498209881 @@ 1 2 -124.257874913280418 @@ 1 3 -124.107773617976150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8799 % Double Excitation Contribution (+/-): 0.1794 % / 0.9407 % ||T1||/||T2|| : 9.3958 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 | | 0.948769 | | 1 1 | 3 5 | 223 | | 0.224239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029621 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027507 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023944 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027921 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026041 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0448 % Double Excitation Contribution (+/-): 0.0867 % / 0.8686 % ||T1||/||T2|| : 10.1826 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 | | 0.969914 | | 1 1 | 6 5 | 226 | | -0.200858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041774 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026646 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023741 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024562 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.021737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5856 % Double Excitation Contribution (+/-): 0.2103 % / 1.2041 % ||T1||/||T2|| : 8.3488 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 | | -0.229893 | | 1 1 | 3 5 | 223 | | 0.915792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.054262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023785 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= 0.474292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281533 7.660904 2 0.324195 8.821799 3 0.474298 12.906316 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.107767644695073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8800 % Double Excitation Contribution (+/-): 0.1794 % / 0.9406 % ||T1||/||T2|| : 9.3959 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 | | 0.948767 | | 1 1 | 3 5 | 223 | | 0.224245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029619 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027507 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023944 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027921 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026041 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0447 % Double Excitation Contribution (+/-): 0.0867 % / 0.8686 % ||T1||/||T2|| : 10.1825 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 | | 0.969913 | | 1 1 | 6 5 | 226 | | -0.200858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041775 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026646 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023741 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024562 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.021736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5856 % Double Excitation Contribution (+/-): 0.2103 % / 1.2041 % ||T1||/||T2|| : 8.3488 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 | | -0.229909 | | 1 1 | 3 5 | 223 | | 0.915788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.054262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023786 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= 0.324195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281981 7.673099 2 0.324436 8.828356 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= 0.324436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281981 7.673088 2 0.324436 8.828350 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.257630135366128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8929 % Double Excitation Contribution (+/-): 0.1768 % / 0.9302 % ||T1||/||T2|| : 9.4514 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 | | 0.948699 | | 1 1 | 3 5 | 223 | | 0.224590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029438 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027419 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023911 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027905 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025726 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0520 % Double Excitation Contribution (+/-): 0.0856 % / 0.8624 % ||T1||/||T2|| : 10.2219 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 | | 0.969871 | | 1 1 | 6 5 | 226 | | -0.200939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041631 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026638 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023662 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024525 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.021745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019473 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282095 7.676197 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282095 7.676191 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.299971176563687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8956 % Double Excitation Contribution (+/-): 0.1763 % / 0.9281 % ||T1||/||T2|| : 9.4629 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 | | 0.948702 | | 1 1 | 3 5 | 223 | | 0.224635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029400 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027383 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023890 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027901 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025675 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021018 ******************************************************************************* -------------------------- 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= 0.563502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2489375147 6.7739343575 2 0.3780510770 10.2872931081 3 0.5506097310 14.9828529391 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.333128516404088 @@ 2 2 -124.204014954100700 @@ 2 3 -124.031456300163882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1320 % Double Excitation Contribution : 5.8680 % ||T1||/||T2|| : 4.0052 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 | | 0.900907 | | 2 1 | 2 5 | 126 | | 0.337766 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090910 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080797 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.049101 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055111 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0490 % Double Excitation Contribution : 6.9510 % ||T1||/||T2|| : 3.6587 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 | | -0.334447 | | 2 1 | 2 5 | 126 | | 0.878357 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111869 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.130918 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.073010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192924 Printed all double excitations greater than 0.052730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7861 % Double Excitation Contribution : 39.2139 % ||T1||/||T2|| : 1.2450 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 | | 0.753224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.258116 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.252624 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.291848 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.278636 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.137405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.155931 Printed all double excitations greater than 0.125242 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= 0.550610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248970 6.774825 2 0.378083 10.288166 3 0.550700 14.985313 Converged root to diff. -0.000090 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.031365890186180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1354 % Double Excitation Contribution : 5.8646 % ||T1||/||T2|| : 4.0064 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 | | 0.900908 | | 2 1 | 2 5 | 126 | | 0.337814 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090854 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080778 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.049091 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055109 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0535 % Double Excitation Contribution : 6.9465 % ||T1||/||T2|| : 3.6600 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 | | -0.334491 | | 2 1 | 2 5 | 126 | | 0.878363 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111797 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.130880 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.073004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192928 Printed all double excitations greater than 0.052712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9296 % Double Excitation Contribution : 39.0704 % ||T1||/||T2|| : 1.2488 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 | | 0.754155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.257264 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.252355 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.290898 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.278321 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.137273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.156115 Printed all double excitations greater than 0.125013 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= 0.378083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249379 6.785961 2 0.378480 10.298973 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= 0.378480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249379 6.785939 2 0.378480 10.298953 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.203586457726686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1826 % Double Excitation Contribution : 5.8174 % ||T1||/||T2|| : 4.0236 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 | | 0.900944 | | 2 1 | 2 5 | 126 | | 0.338395 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090250 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080552 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.048948 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055068 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1249 % Double Excitation Contribution : 6.8751 % ||T1||/||T2|| : 3.6804 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 | | -0.335066 | | 2 1 | 2 5 | 126 | | 0.878502 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110854 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.130219 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.072862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.193002 Printed all double excitations greater than 0.052441 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249652 6.793369 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249651 6.793355 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.332414806381578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2134 % Double Excitation Contribution : 5.7866 % ||T1||/||T2|| : 4.0350 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 | | 0.901020 | | 2 1 | 2 5 | 126 | | 0.338654 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.089865 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080404 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.048859 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055047 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194127 Printed all double excitations greater than 0.048111 ******************************************************************************* -------------------------- 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= 0.564730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1519047377 4.1335381811 2 0.3604841095 9.8092716041 3 0.5592017266 15.2166530347 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.430161293422870 @@ 2 2 -124.221581921671984 @@ 2 3 -124.022864304482539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3892 % Double Excitation Contribution (+/-): 0.0815 % / 0.5292 % ||T1||/||T2|| : 12.7566 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 | | 0.807312 | | 2 1 | 2 5 | 126 | | 0.568350 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026443 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016671 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6621 % Double Excitation Contribution (+/-): 0.1384 % / 1.1996 % ||T1||/||T2|| : 8.5873 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 | | -0.573053 | | 2 1 | 2 5 | 126 | | 0.787129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.028673 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048316 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028112 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030085 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8674 % Double Excitation Contribution (+/-): 0.2422 % / 6.8905 % ||T1||/||T2|| : 3.6083 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 | | 0.950506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.131511 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.074364 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.138536 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.070191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192735 Printed all double excitations greater than 0.053414 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= 0.559202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151911 4.133699 2 0.360492 9.809485 3 0.559212 15.216938 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.022853816960364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3892 % Double Excitation Contribution (+/-): 0.0815 % / 0.5292 % ||T1||/||T2|| : 12.7566 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 | | 0.807306 | | 2 1 | 2 5 | 126 | | 0.568358 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026444 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016671 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6621 % Double Excitation Contribution (+/-): 0.1384 % / 1.1996 % ||T1||/||T2|| : 8.5873 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 | | -0.573059 | | 2 1 | 2 5 | 126 | | 0.787124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.028673 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048315 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028112 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030085 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8674 % Double Excitation Contribution (+/-): 0.2422 % / 6.8905 % ||T1||/||T2|| : 3.6083 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 | | 0.950507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.131511 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.074364 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.138535 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.070191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192735 Printed all double excitations greater than 0.053414 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= 0.360492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152190 4.141297 2 0.360956 9.822109 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= 0.360956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152189 4.141285 2 0.360955 9.822094 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.221110719553138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3952 % Double Excitation Contribution (+/-): 0.0807 % / 0.5240 % ||T1||/||T2|| : 12.8201 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 | | 0.807055 | | 2 1 | 2 5 | 126 | | 0.568745 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026267 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016625 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6792 % Double Excitation Contribution (+/-): 0.1356 % / 1.1852 % ||T1||/||T2|| : 8.6435 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 | | -0.573541 | | 2 1 | 2 5 | 126 | | 0.786866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.028193 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048048 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028056 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030026 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022985 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152440 4.148115 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152440 4.148110 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.429625797305746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4007 % Double Excitation Contribution (+/-): 0.0800 % / 0.5193 % ||T1||/||T2|| : 12.8789 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 | | 0.806854 | | 2 1 | 2 5 | 126 | | 0.569064 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026108 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016577 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015483 ******************************************************************************* -------------------------- 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= 0.563502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2489375147 6.7739343575 2 0.3780510770 10.2872931081 3 0.5506097310 14.9828529391 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.333128516404102 @@ 3 2 -124.204014954100813 @@ 3 3 -124.031456300163896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1320 % Double Excitation Contribution : 5.8680 % ||T1||/||T2|| : 4.0052 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 | | 0.900907 | | 3 1 | 2 5 | 126 | | 0.337766 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090910 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080797 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.049101 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055111 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0490 % Double Excitation Contribution : 6.9510 % ||T1||/||T2|| : 3.6587 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 | | -0.334447 | | 3 1 | 2 5 | 126 | | 0.878357 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111869 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.130918 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.073010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192924 Printed all double excitations greater than 0.052730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7861 % Double Excitation Contribution : 39.2139 % ||T1||/||T2|| : 1.2450 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 | | 0.753224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.258116 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.252624 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.291848 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.278636 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.137405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.155931 Printed all double excitations greater than 0.125242 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= 0.550610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248970 6.774825 2 0.378083 10.288166 3 0.550700 14.985313 Converged root to diff. -0.000090 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.031365890186194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1354 % Double Excitation Contribution : 5.8646 % ||T1||/||T2|| : 4.0064 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 | | 0.900908 | | 3 1 | 2 5 | 126 | | 0.337814 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090854 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080778 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.049091 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055109 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0535 % Double Excitation Contribution : 6.9465 % ||T1||/||T2|| : 3.6600 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 | | -0.334491 | | 3 1 | 2 5 | 126 | | 0.878363 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111797 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.130880 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.073004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192928 Printed all double excitations greater than 0.052712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9296 % Double Excitation Contribution : 39.0704 % ||T1||/||T2|| : 1.2488 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 | | 0.754155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.257264 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.252355 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.290898 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.278321 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.137273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.156115 Printed all double excitations greater than 0.125013 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= 0.378083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249379 6.785961 2 0.378480 10.298973 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= 0.378480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249379 6.785939 2 0.378480 10.298953 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.203586457726800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1826 % Double Excitation Contribution : 5.8174 % ||T1||/||T2|| : 4.0236 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 | | 0.900944 | | 3 1 | 2 5 | 126 | | 0.338395 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090250 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080552 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.048948 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055068 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1249 % Double Excitation Contribution : 6.8751 % ||T1||/||T2|| : 3.6804 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 | | -0.335066 | | 3 1 | 2 5 | 126 | | 0.878502 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110854 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.130219 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.072862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.193002 Printed all double excitations greater than 0.052441 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249652 6.793369 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249651 6.793355 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.332414806381578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2134 % Double Excitation Contribution : 5.7866 % ||T1||/||T2|| : 4.0350 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 | | 0.901020 | | 3 1 | 2 5 | 126 | | 0.338654 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.089865 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080404 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.048859 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055047 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194127 Printed all double excitations greater than 0.048111 ******************************************************************************* -------------------------- 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= 0.564730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1519047377 4.1335381811 2 0.3604841095 9.8092716041 3 0.5592017266 15.2166530347 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.430161293422898 @@ 3 2 -124.221581921672069 @@ 3 3 -124.022864304482553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3892 % Double Excitation Contribution (+/-): 0.0815 % / 0.5292 % ||T1||/||T2|| : 12.7566 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 | | 0.807312 | | 3 1 | 2 5 | 126 | | 0.568350 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026443 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016671 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6621 % Double Excitation Contribution (+/-): 0.1384 % / 1.1996 % ||T1||/||T2|| : 8.5873 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 | | -0.573053 | | 3 1 | 2 5 | 126 | | 0.787129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.028673 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048316 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028112 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030085 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8674 % Double Excitation Contribution (+/-): 0.2422 % / 6.8905 % ||T1||/||T2|| : 3.6083 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 | | 0.950506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.131511 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.074364 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.138536 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.070191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192735 Printed all double excitations greater than 0.053414 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= 0.559202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151911 4.133699 2 0.360492 9.809485 3 0.559212 15.216938 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.022853816960378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3892 % Double Excitation Contribution (+/-): 0.0815 % / 0.5292 % ||T1||/||T2|| : 12.7566 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 | | 0.807306 | | 3 1 | 2 5 | 126 | | 0.568358 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026444 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016671 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6621 % Double Excitation Contribution (+/-): 0.1384 % / 1.1996 % ||T1||/||T2|| : 8.5873 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 | | -0.573059 | | 3 1 | 2 5 | 126 | | 0.787124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.028673 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048315 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028112 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030085 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8674 % Double Excitation Contribution (+/-): 0.2422 % / 6.8905 % ||T1||/||T2|| : 3.6083 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 | | 0.950507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.131511 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.074364 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.138535 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.070191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192735 Printed all double excitations greater than 0.053414 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= 0.360492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152190 4.141297 2 0.360956 9.822109 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= 0.360956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152189 4.141285 2 0.360955 9.822094 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.221110719553209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3952 % Double Excitation Contribution (+/-): 0.0807 % / 0.5240 % ||T1||/||T2|| : 12.8201 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 | | 0.807055 | | 3 1 | 2 5 | 126 | | 0.568745 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026267 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016625 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6792 % Double Excitation Contribution (+/-): 0.1356 % / 1.1852 % ||T1||/||T2|| : 8.6435 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 | | -0.573541 | | 3 1 | 2 5 | 126 | | 0.786866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.028193 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048048 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028056 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030026 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022985 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152440 4.148115 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152440 4.148110 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.429625797305761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4007 % Double Excitation Contribution (+/-): 0.0800 % / 0.5193 % ||T1||/||T2|| : 12.8789 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 | | 0.806854 | | 3 1 | 2 5 | 126 | | 0.569064 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026108 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016577 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015483 ******************************************************************************* -------------------------- 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= 0.539274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4234946335 11.5238751829 2 0.5247707174 14.2797376130 3 0.5341774772 14.5357085696 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.158571397638084 @@ 4 2 -124.057295313742600 @@ 4 3 -124.047888553889408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2519 % Double Excitation Contribution : 70.7481 % ||T1||/||T2|| : 0.6430 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 | | 0.500483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.541505 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.398607 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.398607 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.241858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.108170 Printed all double excitations greater than 0.168224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5009 % Double Excitation Contribution : 14.4991 % ||T1||/||T2|| : 2.4284 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 | | 0.371224 | | 2 3 | 2 1 | 113 | | 0.217267 | | 3 2 | 1 1 | 81 | | 0.371224 | | 3 2 | 2 1 | 82 | | 0.217267 | | 4 1 | 1 5 | 65 | | 0.686773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.182587 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.132134 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.132134 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089358 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.077291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.184933 Printed all double excitations greater than 0.076155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3645 % Double Excitation Contribution : 8.6355 % ||T1||/||T2|| : 3.2527 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 | | 0.563638 | | 2 3 | 2 1 | 113 | | 0.347912 | | 3 2 | 1 1 | 81 | | -0.563638 | | 3 2 | 2 1 | 82 | | -0.347912 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.041150 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.041150 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.029967 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.013271 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.025098 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013605 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.029967 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.013271 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.025098 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013605 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.029967 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.025098 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.013271 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013605 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.029967 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.025098 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.013271 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013605 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021079 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016819 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012814 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.015945 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.022711 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.012779 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.031434 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.016733 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.021203 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021079 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.024992 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.020595 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.017100 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.013624 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.050621 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037279 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030481 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023503 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.016118 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.014314 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.031272 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.028099 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020119 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.017177 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012172 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.032113 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.028099 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.017440 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.013359 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.012949 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012753 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.013281 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021079 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.024992 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.020595 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.017100 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.013624 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.050621 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037279 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030481 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023503 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.016118 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014314 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042350 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019361 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016819 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025935 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.012615 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.012949 | | 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | 0.013470 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.012753 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.013281 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012814 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.015945 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.022711 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.012779 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.050621 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038120 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034877 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029155 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018461 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.032113 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.028099 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.017440 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.013359 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021079 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016819 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.050621 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038120 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034877 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029155 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.018461 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042350 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019361 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016819 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025935 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.012615 | | 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | -0.013470 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.031434 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.016733 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.021203 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.031272 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.028099 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020119 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.017177 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.191170 Printed all double excitations greater than 0.011754 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= 0.534177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423541 11.525132 2 0.524786 14.280156 3 0.534190 14.536057 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.047875739565299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2613 % Double Excitation Contribution : 70.7387 % ||T1||/||T2|| : 0.6432 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 | | 0.500612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.541468 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.398581 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.398581 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.241844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.108187 Printed all double excitations greater than 0.168213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4977 % Double Excitation Contribution : 14.5023 % ||T1||/||T2|| : 2.4281 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 | | 0.371265 | | 2 3 | 2 1 | 113 | | 0.217283 | | 3 2 | 1 1 | 81 | | 0.371265 | | 3 2 | 2 1 | 82 | | 0.217283 | | 4 1 | 1 5 | 65 | | 0.686695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.182651 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.132183 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.132183 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089344 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.077283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.184930 Printed all double excitations greater than 0.076164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3694 % Double Excitation Contribution : 8.6306 % ||T1||/||T2|| : 3.2537 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 | | 0.563664 | | 2 3 | 2 1 | 113 | | 0.347907 | | 3 2 | 1 1 | 81 | | -0.563664 | | 3 2 | 2 1 | 82 | | -0.347907 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.041151 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.041151 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.029958 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.013268 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.025091 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013602 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.029958 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.013268 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.025091 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013602 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.029958 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.025091 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.013268 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013602 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.029958 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.025091 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.013268 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013602 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021073 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016814 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012808 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.015937 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.022705 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.012778 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.031426 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.016729 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.021195 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021073 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.024987 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.020589 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.017096 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.013623 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.050594 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037259 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030472 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023497 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.016117 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.014309 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.031255 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.028085 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020114 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.017173 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012172 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.032098 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.028085 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.017434 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.013355 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.012947 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012750 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.013279 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021073 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.024987 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.020589 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.017096 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.013623 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.050594 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037259 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030472 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023497 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.016117 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014309 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042340 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019354 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016814 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025929 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.012610 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.012947 | | 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | 0.013468 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.012750 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.013279 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012808 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.015937 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.022705 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.012778 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.050594 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038102 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034868 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029149 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018461 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.032098 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.028085 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.017434 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.013355 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021073 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016814 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.050594 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038102 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034868 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029149 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.018461 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042340 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019354 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016814 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025929 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.012610 | | 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | -0.013468 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.031426 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.016729 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.021195 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.031255 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.028085 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020114 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.017173 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.011751 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= 0.524786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423626 11.527443 2 0.524814 14.280916 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.057252021500986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2964 % Double Excitation Contribution : 70.7036 % ||T1||/||T2|| : 0.6437 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 | | 0.500950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.541263 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.398516 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.398516 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.241831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.108252 Printed all double excitations greater than 0.168171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4950 % Double Excitation Contribution : 14.5050 % ||T1||/||T2|| : 2.4278 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 | | 0.371380 | | 2 3 | 2 1 | 113 | | 0.217342 | | 3 2 | 1 1 | 81 | | 0.371380 | | 3 2 | 2 1 | 82 | | 0.217342 | | 4 1 | 1 5 | 65 | | 0.686511 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.182714 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.132261 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.132261 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089310 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.077266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.184927 Printed all double excitations greater than 0.076171 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424500 11.551230 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424493 11.551034 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.157573319196928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6960 % Double Excitation Contribution : 70.3040 % ||T1||/||T2|| : 0.6499 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 | | 0.504704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.539260 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.397542 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.397542 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.241565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.108988 Printed all double excitations greater than 0.167695 ******************************************************************************* -------------------------- 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= 0.526235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4289567502 11.6725069392 2 0.4843260570 13.1791824208 3 0.5228788426 14.2282570820 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.153109280931133 @@ 4 2 -124.097739974098488 @@ 4 3 -124.059187188503671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5465 % Double Excitation Contribution (+/-): 0.9068 % / 82.5467 % ||T1||/||T2|| : 0.4453 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 | | -0.239631 | | 2 3 | 2 1 | 113 | | -0.151017 | | 3 2 | 1 1 | 81 | | 0.239631 | | 3 2 | 2 1 | 82 | | 0.151017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.571845 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.432344 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.432344 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.275568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.081355 Printed all double excitations greater than 0.182706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5820 % Double Excitation Contribution (+/-): 0.1656 % / 1.2524 % ||T1||/||T2|| : 8.3380 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 | | 0.952160 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026967 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026967 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.044079 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.028665 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031067 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.027981 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2666 % Double Excitation Contribution (+/-): 0.5260 % / 2.2074 % ||T1||/||T2|| : 5.9652 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 | | 0.554405 | | 2 3 | 2 1 | 113 | | 0.348848 | | 3 2 | 1 1 | 81 | | 0.554405 | | 3 2 | 2 1 | 82 | | 0.348848 | | 4 1 | 1 5 | 65 | | -0.261458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.030723 | | 3 2 1 1 | 4 1 5 5 | 128 125 | (-) 28152 | 0.009538 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.008005 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.030723 | | 3 2 1 1 | 1 4 5 5 | 125 128 | (-) 28827 | -0.009538 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.008005 | | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.007038 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.008802 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011132 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.008466 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.010128 | | 4 2 2 1 | 6 2 1 5 | 161 126 | (-) 28411 | 0.007447 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.019889 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.008377 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.016642 | | 1 2 3 1 | 41 2 1 5 | 212 126 | (-) 28462 | -0.007864 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.019889 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.016642 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.008377 | | 3 1 1 2 | 2 2 5 1 | 126 157 | (-) 35382 | 0.007864 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.007038 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.008466 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.008802 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011132 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.010128 | | 3 1 1 2 | 2 22 5 1 | 126 177 | (-) 39902 | -0.007447 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.015346 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.009258 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.009982 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.009000 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.007993 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007835 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.009405 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011236 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.012830 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.015477 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008762 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007816 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.014040 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.009965 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010206 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.008933 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.012223 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010827 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.009975 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.010161 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008378 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.006791 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.019788 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015310 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.010371 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013847 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008059 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010972 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006864 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007478 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007291 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.014735 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.012670 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009949 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.008444 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.012531 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.012345 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007993 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006695 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010206 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.008933 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.012223 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010827 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.009975 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.010161 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008378 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006791 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.019788 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015310 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013847 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010972 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007478 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.007291 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.015702 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021076 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.011721 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.009160 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.007944 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.009374 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012885 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008137 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.010371 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006695 | | 4 1 1 1 | 4 55 5 5 | 68 275 | (-) 90052 | -0.006709 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007835 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.009405 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.011236 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024192 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.017973 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017073 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.014501 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.009198 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.012531 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.012345 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007993 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024192 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.017973 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017073 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.014501 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009198 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.015702 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021076 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.011721 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.009160 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.007944 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.009374 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012885 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008137 | | 2 1 3 1 | 18 36 1 4 | 129 201 | (-) 79605 | -0.006709 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.012830 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.015477 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.008762 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007816 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.014040 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.009965 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.014735 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.012670 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009949 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.008444 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008059 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.006864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.006613 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= 0.522879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428991 11.673429 2 0.484329 13.179266 3 0.522869 14.227987 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.059197099859844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5465 % Double Excitation Contribution (+/-): 0.9068 % / 82.5467 % ||T1||/||T2|| : 0.4453 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 | | -0.239631 | | 2 3 | 2 1 | 113 | | -0.151017 | | 3 2 | 1 1 | 81 | | 0.239631 | | 3 2 | 2 1 | 82 | | 0.151017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.571845 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.432344 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.432344 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.275568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.081355 Printed all double excitations greater than 0.182706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5820 % Double Excitation Contribution (+/-): 0.1656 % / 1.2524 % ||T1||/||T2|| : 8.3380 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 | | 0.952134 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026964 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026964 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.044077 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.028664 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031066 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.027980 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2666 % Double Excitation Contribution (+/-): 0.5260 % / 2.2074 % ||T1||/||T2|| : 5.9652 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 | | 0.554396 | | 2 3 | 2 1 | 113 | | 0.348843 | | 3 2 | 1 1 | 81 | | 0.554396 | | 3 2 | 2 1 | 82 | | 0.348843 | | 4 1 | 1 5 | 65 | | -0.261515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.030724 | | 3 2 1 1 | 4 1 5 5 | 128 125 | (-) 28152 | 0.009539 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.008005 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.030724 | | 3 2 1 1 | 1 4 5 5 | 125 128 | (-) 28827 | -0.009539 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.008005 | | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.007038 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.008802 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011132 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.008466 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.010128 | | 4 2 2 1 | 6 2 1 5 | 161 126 | (-) 28411 | 0.007447 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.019890 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.008378 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.016643 | | 1 2 3 1 | 41 2 1 5 | 212 126 | (-) 28462 | -0.007864 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.019890 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.016643 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.008378 | | 3 1 1 2 | 2 2 5 1 | 126 157 | (-) 35382 | 0.007864 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.007038 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.008466 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.008802 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011132 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.010128 | | 3 1 1 2 | 2 22 5 1 | 126 177 | (-) 39902 | -0.007447 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.015348 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.009260 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.009984 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.009002 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.007995 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007835 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.009405 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011236 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.012830 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.015477 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008761 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007816 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.014040 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.009965 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010206 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.008932 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.012223 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010827 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.009975 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.010161 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008378 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.006791 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.019788 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015310 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.010370 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013847 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008059 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010972 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006864 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007478 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007290 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.014735 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.012670 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009949 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.008443 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.012531 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.012345 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007993 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006695 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010206 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.008932 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.012223 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010827 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.009975 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.010161 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008378 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006791 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.019788 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015310 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013847 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010972 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007478 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.007290 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.015702 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021076 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.011721 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.009159 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.007943 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.009373 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012884 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008137 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.010370 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006695 | | 4 1 1 1 | 4 55 5 5 | 68 275 | (-) 90052 | -0.006709 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007835 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.009405 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.011236 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024191 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.017973 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017072 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.014501 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.009198 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.012531 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.012345 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007993 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024191 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.017973 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017072 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.014501 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009198 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.015702 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021076 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.011721 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.009159 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.007943 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.009373 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012884 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008137 | | 2 1 3 1 | 18 36 1 4 | 129 201 | (-) 79605 | -0.006709 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.012830 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.015477 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.008761 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007816 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.014040 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.009965 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.014735 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.012670 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009949 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.008443 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008059 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.006864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.006613 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= 0.484329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429457 11.686113 2 0.484401 13.181219 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.097665133868063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6521 % Double Excitation Contribution (+/-): 0.9010 % / 82.4469 % ||T1||/||T2|| : 0.4470 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 | | -0.240373 | | 2 3 | 2 1 | 113 | | -0.151536 | | 3 2 | 1 1 | 81 | | 0.240373 | | 3 2 | 2 1 | 82 | | 0.151536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.571352 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.432174 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.432174 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.275530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.081614 Printed all double excitations greater than 0.182590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5847 % Double Excitation Contribution (+/-): 0.1651 % / 1.2503 % ||T1||/||T2|| : 8.3460 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 | | 0.952121 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026948 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026948 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.044039 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.028652 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031055 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.027964 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023794 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430096 11.703517 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430090 11.703354 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.151975669038166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8002 % Double Excitation Contribution (+/-): 0.8946 % / 82.3052 % ||T1||/||T2|| : 0.4494 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 | | -0.241420 | | 2 3 | 2 1 | 113 | | -0.152245 | | 3 2 | 1 1 | 81 | | 0.241420 | | 3 2 | 2 1 | 82 | | 0.152245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.570672 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.431920 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.431920 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.275419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.081976 Printed all double excitations greater than 0.182428 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1404192292 Total MP2 energy: -124.5575722329 Total CC2 energy: -124.5615889918 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3141335 | 8.54801 | 68944.335 | 97.23 | | ^1A1 | 2 | 0.3547186 | 9.65238 | 77851.732 | 97.44 | | ^1A1 | 3 | 0.5141061 | 13.98954 | 112833.243 | 97.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2826517 | 7.69134 | 62034.882 | 99.45 | | ^3A1 | 2 | 0.3227800 | 8.78329 | 70842.021 | 99.55 | | ^3A1 | 3 | 0.4763055 | 12.96093 | 104536.979 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2521286 | 6.86077 | 55335.838 | 97.04 | | ^1B1 | 2 | 0.3812713 | 10.37492 | 83679.386 | 96.98 | | ^1B1 | 3 | 0.5741201 | 15.62260 | 126004.802 | 96.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1481280 | 4.03077 | 32510.335 | 99.69 | | ^3B1 | 2 | 0.3623835 | 9.86096 | 79533.985 | 99.37 | | ^3B1 | 3 | 0.5650991 | 15.37713 | 124024.914 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2521286 | 6.86077 | 55335.838 | 97.04 | | ^1B2 | 2 | 0.3812713 | 10.37492 | 83679.386 | 96.98 | | ^1B2 | 3 | 0.5741201 | 15.62260 | 126004.802 | 96.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1481280 | 4.03077 | 32510.335 | 99.69 | | ^3B2 | 2 | 0.3623835 | 9.86096 | 79533.985 | 99.37 | | ^3B2 | 3 | 0.5650991 | 15.37713 | 124024.914 | 99.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4997900 | 13.59998 | 109691.231 | 95.62 | | ^1A2 | 2 | 0.5350312 | 14.55894 | 117425.768 | 94.86 | | ^1A2 | 3 | 0.5362712 | 14.59268 | 117697.920 | 94.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4866830 | 13.24332 | 106814.580 | 99.41 | | ^3A2 | 2 | 0.5245819 | 14.27460 | 115132.409 | 98.46 | | ^3A2 | 3 | 0.5342820 | 14.53855 | 117261.347 | 98.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2474554870 2 ^1A1 -124.2068703984 3 ^1A1 -124.0474829056 1 ^3A1 -124.2789372703 2 ^3A1 -124.2388089890 3 ^3A1 -124.0852834652 1 ^1B1 -124.3094603611 2 ^1B1 -124.1803176526 3 ^1B1 -123.9874688635 1 ^3B1 -124.4134610036 2 ^3B1 -124.1992054877 3 ^3B1 -123.9964899000 1 ^1B2 -124.3094603611 2 ^1B2 -124.1803176526 3 ^1B2 -123.9874688635 1 ^3B2 -124.4134610036 2 ^3B2 -124.1992054877 3 ^3B2 -123.9964899000 1 ^1A2 -124.0617989639 2 ^1A2 -124.0265578186 3 ^1A2 -124.0253178069 1 ^3A2 -124.0749059516 2 ^3A2 -124.0370071331 3 ^3A2 -124.0273069769 Total SCF energy: -124.1404192292 Total RSTAR energy: -124.5615889918 Total CCSD energy: -124.5691268392 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3154960 | 8.58508 | 69243.367 | 95.46 | | ^1A1 | 2 | 0.3535308 | 9.62006 | 77591.037 | 94.80 | | ^1A1 | 3 | 0.5084214 | 13.83485 | 111585.606 | 79.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2862845 | 7.79020 | 62832.183 | 99.10 | | ^3A1 | 2 | 0.3262962 | 8.87897 | 71613.738 | 99.18 | | ^3A1 | 3 | 0.4784394 | 13.01900 | 105005.315 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2518286 | 6.85261 | 55269.998 | 94.92 | | ^1B1 | 2 | 0.3814970 | 10.38106 | 83728.903 | 94.18 | | ^1B1 | 3 | 0.5635023 | 15.33368 | 123674.455 | 81.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1520753 | 4.13818 | 33376.668 | 99.49 | | ^3B1 | 2 | 0.3639938 | 9.90478 | 79887.413 | 98.89 | | ^3B1 | 3 | 0.5647299 | 15.36708 | 123943.875 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2518286 | 6.85261 | 55269.998 | 94.92 | | ^1B2 | 2 | 0.3814970 | 10.38106 | 83728.903 | 94.18 | | ^1B2 | 3 | 0.5635023 | 15.33368 | 123674.455 | 81.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1520753 | 4.13818 | 33376.668 | 99.49 | | ^3B2 | 2 | 0.3639938 | 9.90478 | 79887.413 | 98.89 | | ^3B2 | 3 | 0.5647299 | 15.36708 | 123943.875 | 98.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4500010 | 12.24515 | 98763.797 | 46.03 | | ^1A2 | 2 | 0.5314699 | 14.46203 | 116644.161 | 87.62 | | ^1A2 | 3 | 0.5392743 | 14.67440 | 118357.031 | 94.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4692818 | 12.76981 | 102995.442 | 34.07 | | ^3A2 | 2 | 0.4872983 | 13.26006 | 106949.612 | 98.86 | | ^3A2 | 3 | 0.5262354 | 14.31959 | 115495.324 | 98.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2536308400 2 ^1A1 -124.2155960567 3 ^1A1 -124.0607054030 1 ^3A1 -124.2828423453 2 ^3A1 -124.2428306375 3 ^3A1 -124.0906874177 1 ^1B1 -124.3172981980 2 ^1B1 -124.1876298823 3 ^1B1 -124.0056245567 1 ^3B1 -124.4170515509 2 ^3B1 -124.2051329990 3 ^3B1 -124.0043969886 1 ^1B2 -124.3172981980 2 ^1B2 -124.1876298823 3 ^1B2 -124.0056245567 1 ^3B2 -124.4170515509 2 ^3B2 -124.2051329990 3 ^3B2 -124.0043969886 1 ^1A2 -124.1191258638 2 ^1A2 -124.0376569336 3 ^1A2 -124.0298525228 1 ^3A2 -124.0998450707 2 ^3A2 -124.0818285469 3 ^3A2 -124.0428914161 Total SCF energy: -124.1404192292 Total RSTAR energy: -124.5691268392 Total CC3 energy: -124.5820660311 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3102841 | 8.44326 | 68099.482 | 94.57 | | ^1A1 | 2 | 0.3506134 | 9.54068 | 76950.745 | 93.91 | | ^1A1 | 3 | 0.4867334 | 13.24469 | 106825.631 | 33.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2820949 | 7.67619 | 61912.664 | 98.90 | | ^3A1 | 2 | 0.3244359 | 8.82835 | 71205.448 | 99.05 | | ^3A1 | 3 | 0.4742984 | 12.90632 | 104096.463 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2496512 | 6.79336 | 54792.110 | 94.21 | | ^1B1 | 2 | 0.3784796 | 10.29895 | 83066.664 | 93.12 | | ^1B1 | 3 | 0.5507001 | 14.98531 | 120864.709 | 60.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1524402 | 4.14811 | 33456.764 | 99.40 | | ^3B1 | 2 | 0.3609553 | 9.82209 | 79220.533 | 98.68 | | ^3B1 | 3 | 0.5592122 | 15.21694 | 122732.893 | 92.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2496512 | 6.79336 | 54792.110 | 94.21 | | ^1B2 | 2 | 0.3784796 | 10.29895 | 83066.664 | 93.12 | | ^1B2 | 3 | 0.5507001 | 14.98531 | 120864.709 | 60.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1524402 | 4.14811 | 33456.764 | 99.40 | | ^3B2 | 2 | 0.3609553 | 9.82209 | 79220.533 | 98.68 | | ^3B2 | 3 | 0.5592122 | 15.21694 | 122732.893 | 92.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4244927 | 11.55103 | 93165.381 | 29.70 | | ^1A2 | 2 | 0.5248140 | 14.28092 | 115183.360 | 85.50 | | ^1A2 | 3 | 0.5341903 | 14.53606 | 117241.216 | 91.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4300904 | 11.70335 | 94393.923 | 16.80 | | ^3A2 | 2 | 0.4844009 | 13.18122 | 106313.707 | 98.58 | | ^3A2 | 3 | 0.5228689 | 14.22799 | 114756.465 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2717819593 2 ^1A1 -124.2314526344 3 ^1A1 -124.0953326372 1 ^3A1 -124.2999711766 2 ^3A1 -124.2576301354 3 ^3A1 -124.1077676447 1 ^1B1 -124.3324148064 2 ^1B1 -124.2035864577 3 ^1B1 -124.0313658902 1 ^3B1 -124.4296257973 2 ^3B1 -124.2211107196 3 ^3B1 -124.0228538170 1 ^1B2 -124.3324148064 2 ^1B2 -124.2035864577 3 ^1B2 -124.0313658902 1 ^3B2 -124.4296257973 2 ^3B2 -124.2211107196 3 ^3B2 -124.0228538170 1 ^1A2 -124.1575733192 2 ^1A2 -124.0572520215 3 ^1A2 -124.0478757396 1 ^3A2 -124.1519756690 2 ^3A2 -124.0976651339 3 ^3A2 -124.0591970999 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 77227.038 19457.753 Date and time (Linux) : Wed Jan 22 15:06:22 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 hours 27 minutes 14 seconds Total wall time used in DALTON: 5 hours 24 minutes 20 seconds Date and time (Linux) : Wed Jan 22 15:06:22 2020 Host name : nazare014.cluster