************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 12:42:15 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.33 seconds Total CPU time used in HERMIT: 4.64 seconds Total wall time used in HERMIT: 1.18 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 12:42:16 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 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 : 2.353 0.882 .-----------------------------------. | --- 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 12:42:17 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0000 1.0018 -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 : 2.45 seconds Total wall time used in SIRIUS : 0.91 seconds Date and time (Linux) : Wed Jan 22 12:42:17 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4109 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6700 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.4876370783979667 Iter. 1: Coupled cluster CC2 energy : -124.4875006814814924 Iter. 2: Coupled cluster CC2 energy : -124.4906794038250410 Iter. 3: Coupled cluster CC2 energy : -124.4914816216141418 Iter. 4: Coupled cluster CC2 energy : -124.4913964262734822 Iter. 5: Coupled cluster CC2 energy : -124.4913948654985916 Iter. 6: Coupled cluster CC2 energy : -124.4914015171698054 Iter. 7: Coupled cluster CC2 energy : -124.4914019190280641 Iter. 8: Coupled cluster CC2 energy : -124.4914017835341014 Iter. 9: Coupled cluster CC2 energy : -124.4914017949234761 Iter. 10: Coupled cluster CC2 energy : -124.4914018035786398 CC2 energy converged to within 0.10D-07 is -124.491401803579 Final 2-norm of the CC vector function: 3.57374245D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1404192292 Total MP2 energy: -124.4876370784 Total CC2 energy: -124.4914018036 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3135229645 8.5313938456 2 0.3541133290 9.6359138488 3 0.5135607544 13.9746990045 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.177878839081146 @@ 1 2 -124.137288474596758 @@ 1 3 -123.977841049129083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2370 % Double Excitation Contribution : 2.7630 % ||T1||/||T2|| : 5.9323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.944855 | | 1 1 | 2 3 | 112 | | -0.235329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.081442 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.038942 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.048965 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.035649 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.035649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4519 % Double Excitation Contribution : 2.5481 % ||T1||/||T2|| : 6.1842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.255056 | | 1 1 | 2 3 | 112 | | 0.945377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071485 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.070848 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.039161 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.036779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0088 % Double Excitation Contribution : 2.9912 % ||T1||/||T2|| : 5.6949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.955880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.047228 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.055810 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.039685 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.037857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.034590 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2818852956 7.6704890830 2 0.3220602381 8.7637048777 3 0.4756709664 12.9436654245 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.209516507930658 @@ 1 2 -124.169341565479556 @@ 1 3 -124.015730837170466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4519 % Double Excitation Contribution (+/-): 0.1157 % / 0.4324 % ||T1||/||T2|| : 13.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.946518 | | 1 1 | 3 3 | 113 | | 0.233334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.022386 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.019783 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.018320 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.017510 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015540 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5481 % Double Excitation Contribution (+/-): 0.0660 % / 0.3859 % ||T1||/||T2|| : 14.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968733 | | 1 1 | 6 3 | 116 | | -0.201818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.030454 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.015794 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.015109 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.020550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2813 % Double Excitation Contribution (+/-): 0.1535 % / 0.5652 % ||T1||/||T2|| : 11.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.255816 | | 1 1 | 3 3 | 113 | | 0.904747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.017458 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.038703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016955 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2526704433 6.8755125115 2 0.3817436814 10.3877739836 3 0.5735367823 15.6067297418 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.238731360263927 @@ 2 2 -124.109658122204621 @@ 2 3 -123.917865021273769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0332 % Double Excitation Contribution : 2.9668 % ||T1||/||T2|| : 5.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.915936 | | 2 1 | 2 3 | 64 | | 0.339983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.061386 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.051112 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037379 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9981 % Double Excitation Contribution : 3.0019 % ||T1||/||T2|| : 5.6844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.345911 | | 2 1 | 2 3 | 64 | | 0.898314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081255 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.072544 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.043374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3581 % Double Excitation Contribution : 3.6419 % ||T1||/||T2|| : 5.1438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.965674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.040923 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.060364 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.039974 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.063731 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.057173 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.044892 | | 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | -0.040563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038167 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483200742 4.0359945260 2 0.3620863069 9.8528696140 3 0.5645301949 15.3616480322 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.343081729346451 @@ 2 2 -124.129315496686203 @@ 2 3 -123.926871608656185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6971 % Double Excitation Contribution (+/-): 0.0618 % / 0.2411 % ||T1||/||T2|| : 18.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.805792 | | 2 1 | 2 3 | 64 | | 0.573203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.015510 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.011243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199697 Printed all double excitations greater than 0.011008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3743 % Double Excitation Contribution (+/-): 0.0911 % / 0.5346 % ||T1||/||T2|| : 12.6019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.580224 | | 2 1 | 2 3 | 64 | | 0.786533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018283 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.016297 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016411 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.029498 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019803 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3812 % Double Excitation Contribution (+/-): 0.1135 % / 0.5054 % ||T1||/||T2|| : 12.6727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.974106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.027545 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.021031 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017053 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.016735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015733 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2526704433 6.8755125115 2 0.3817436814 10.3877739836 3 0.5735367823 15.6067297418 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.238731360263941 @@ 3 2 -124.109658122204451 @@ 3 3 -123.917865021273826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0332 % Double Excitation Contribution : 2.9668 % ||T1||/||T2|| : 5.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.915936 | | 3 1 | 2 3 | 64 | | 0.339983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.061386 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.051112 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037379 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9981 % Double Excitation Contribution : 3.0019 % ||T1||/||T2|| : 5.6844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.345911 | | 3 1 | 2 3 | 64 | | 0.898314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081255 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.072544 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.043374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3581 % Double Excitation Contribution : 3.6419 % ||T1||/||T2|| : 5.1438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.965674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.040923 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.060364 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.039974 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.063731 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.057173 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.044892 | | 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | -0.040563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483200742 4.0359945260 2 0.3620863069 9.8528696140 3 0.5645301949 15.3616480322 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.343081729346466 @@ 3 2 -124.129315496686075 @@ 3 3 -123.926871608656228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6971 % Double Excitation Contribution (+/-): 0.0618 % / 0.2411 % ||T1||/||T2|| : 18.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.805792 | | 3 1 | 2 3 | 64 | | 0.573203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.015510 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.011243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199697 Printed all double excitations greater than 0.011008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3743 % Double Excitation Contribution (+/-): 0.0911 % / 0.5346 % ||T1||/||T2|| : 12.6019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.580224 | | 3 1 | 2 3 | 64 | | 0.786533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018283 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.016297 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016411 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.029498 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019803 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3812 % Double Excitation Contribution (+/-): 0.1135 % / 0.5054 % ||T1||/||T2|| : 12.6727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.974106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.027545 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.021031 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017053 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.016735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015733 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4991023920 13.5812669486 2 0.5352521833 14.5649528097 3 0.5364468323 14.5974608633 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.992299411586345 @@ 4 2 -123.956149620253626 @@ 4 3 -123.954954971229341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6305 % Double Excitation Contribution : 4.3695 % ||T1||/||T2|| : 4.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.973841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.108683 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052159 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052159 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.075307 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.043262 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.059199 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.042454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8712 % Double Excitation Contribution : 5.1288 % ||T1||/||T2|| : 4.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.584561 | | 2 3 | 2 1 | 81 | | -0.342330 | | 3 2 | 1 1 | 49 | | 0.584561 | | 3 2 | 2 1 | 50 | | 0.342330 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.045935 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.045935 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.045935 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.045935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194804 Printed all double excitations greater than 0.045294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3782 % Double Excitation Contribution : 5.6218 % ||T1||/||T2|| : 4.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.584753 | | 2 3 | 2 1 | 81 | | 0.339705 | | 3 2 | 1 1 | 49 | | 0.584753 | | 3 2 | 2 1 | 50 | | 0.339705 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.052983 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.047627 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.047627 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.052983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047421 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4860041351 13.2248452470 2 0.5247740359 14.2798279144 3 0.5345053084 14.5446293099 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.005397668510923 @@ 4 2 -123.966627767674424 @@ 4 3 -123.956896495148968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4167 % Double Excitation Contribution (+/-): 0.1115 % / 0.4717 % ||T1||/||T2|| : 13.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.944965 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.026891 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.018735 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.016987 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.016966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4554 % Double Excitation Contribution (+/-): 0.3961 % / 1.1485 % ||T1||/||T2|| : 7.9839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.561265 | | 2 3 | 2 1 | 81 | | 0.340046 | | 3 2 | 1 1 | 49 | | 0.561265 | | 3 2 | 2 1 | 50 | | 0.340046 | | 4 1 | 1 3 | 33 | | -0.290688 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005355 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005355 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.005196 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005816 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005170 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010363 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007860 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010363 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007860 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.005196 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005816 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005170 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.008771 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.006150 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.005441 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.005444 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005634 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.006302 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (+) 37804 | 0.005428 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.006750 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.005734 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.008913 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005634 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.005188 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.006053 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.006836 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.006362 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.007564 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.006185 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.007293 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007834 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007215 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005534 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006036 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.006351 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005634 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.006302 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (+) 44841 | 0.005428 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.006750 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.005734 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.008913 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005634 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.005188 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.006053 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.006836 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.006362 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.007564 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006185 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.005462 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.005778 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007042 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.008259 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.011046 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011999 | | 3 1 2 1 | 23 45 1 2 | 71 100 | (+) 37857 | 0.005214 | | 3 1 2 1 | 23 45 1 2 | 71 100 | (-) 37857 | -0.005331 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006802 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.007227 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.021035 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.014700 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.014986 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012887 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007687 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005700 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.005738 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006979 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011113 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009925 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007553 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.006824 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.005462 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.005778 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007042 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.008259 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.011046 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011999 | | 3 1 2 1 | 20 54 1 3 | 68 164 | (+) 44894 | 0.005214 | | 3 1 2 1 | 20 54 1 3 | 68 164 | (-) 44894 | -0.005331 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006802 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.007227 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.018477 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013406 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013148 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010774 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.006994 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.018477 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013406 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011983 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013148 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009721 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010774 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008184 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006994 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010032 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009994 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005803 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006548 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.005812 | | 2 1 3 1 | 26 48 1 2 | 105 103 | (+) 38221 | -0.005334 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.021035 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.014700 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014986 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012887 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.007687 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005700 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007293 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007834 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007215 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005534 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006036 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006351 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.005738 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006979 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010032 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009994 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006548 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.005812 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011983 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005803 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.011113 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009925 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007553 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.006824 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009721 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008184 | | 2 2 3 2 | 16 10 1 1 | 95 175 | (+) 46131 | 0.005334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.004971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1609 % Double Excitation Contribution (+/-): 0.4636 % / 1.3755 % ||T1||/||T2|| : 7.3057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.595196 | | 2 3 | 2 1 | 81 | | 0.347080 | | 3 2 | 1 1 | 49 | | -0.595196 | | 3 2 | 2 1 | 50 | | -0.347080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005604 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.014508 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.009564 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009564 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.005957 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006961 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005692 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.006961 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.005692 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.006961 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.005692 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.006961 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005692 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.006041 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.006760 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (+) 37804 | -0.005803 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | 0.007218 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.006460 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.005579 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.009874 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006370 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006016 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006590 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.007696 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.007016 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.008239 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006718 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007670 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.008282 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007574 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005787 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.006342 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006684 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.006041 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.006760 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (+) 44841 | 0.005803 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.007218 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.006460 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.005579 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.009874 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006370 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.006016 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.006590 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.007696 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007016 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.008239 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.006718 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005875 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006229 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.007609 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008901 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.011870 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.012869 | | 3 1 2 1 | 23 45 1 2 | 71 100 | (+) 37857 | -0.005562 | | 3 1 2 1 | 23 45 1 2 | 71 100 | (-) 37857 | 0.005694 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.007289 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.007738 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.026092 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017590 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016546 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.014039 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.008327 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006130 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.005919 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.007196 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.013663 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.011454 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.008060 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007163 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.005875 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006229 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007609 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.008901 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.011870 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.012869 | | 3 1 2 1 | 20 54 1 3 | 68 164 | (+) 44894 | 0.005562 | | 3 1 2 1 | 20 54 1 3 | 68 164 | (-) 44894 | -0.005694 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.007289 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.007738 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.020646 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015109 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014144 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011397 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.007277 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.020646 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.015109 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.013534 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014144 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010667 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011397 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.009214 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.007277 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.011183 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.011641 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.006333 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006771 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006157 | | 2 1 3 1 | 26 48 1 2 | 105 103 | (+) 38221 | 0.005948 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.026092 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.017590 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016546 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.014039 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.008327 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006130 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007670 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.008282 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007574 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005787 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006342 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006684 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.005919 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.007196 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.011183 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.011641 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006771 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006157 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013534 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.006333 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013663 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.011454 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.008060 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007163 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010667 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.009214 | | 2 2 3 2 | 16 10 1 1 | 95 175 | (+) 46131 | 0.005948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.005425 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4914018035786398 Iter. 1: Coupled cluster CCSD energy : -124.4887705867016479 Iter. 2: Coupled cluster CCSD energy : -124.4965143854618788 Iter. 3: Coupled cluster CCSD energy : -124.4971620099641711 Iter. 4: Coupled cluster CCSD energy : -124.4967936048062427 Iter. 5: Coupled cluster CCSD energy : -124.4968386255957427 Iter. 6: Coupled cluster CCSD energy : -124.4968280347349747 Iter. 7: Coupled cluster CCSD energy : -124.4968277707289843 Iter. 8: Coupled cluster CCSD energy : -124.4968280504824207 Iter. 9: Coupled cluster CCSD energy : -124.4968281693256529 Iter. 10: Coupled cluster CCSD energy : -124.4968281263353305 Iter. 11: Coupled cluster CCSD energy : -124.4968281439991529 Iter. 12: Coupled cluster CCSD energy : -124.4968281445121789 CCSD energy converged to within 0.10D-07 is -124.496828144512 Final 2-norm of the CC vector function: 1.93885097D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1404192292 Total RSTAR energy: -124.4914018036 Total CCSD energy: -124.4968281445 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3149063324 8.5690372005 2 0.3528276813 9.6009295964 3 0.5071833886 13.8011620518 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.181921812133140 @@ 1 2 -124.144000463189897 @@ 1 3 -123.989644755924289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.940568 | | 1 1 | 2 3 | 112 | | -0.212243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.092735 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.069878 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.066454 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049948 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.045913 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.045913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6753 % Double Excitation Contribution : 5.3247 % ||T1||/||T2|| : 4.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.224393 | | 1 1 | 2 3 | 112 | | 0.936870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.093907 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.085299 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057437 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.061677 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.047902 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.051890 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.046772 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.051890 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.046772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0303 % Double Excitation Contribution : 22.9697 % ||T1||/||T2|| : 1.8313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.855717 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.189246 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.241160 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.189246 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.241160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.175534 Printed all double excitations greater than 0.095853 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2857179912 7.7747820351 2 0.3257790116 8.8648978509 3 0.4779195188 13.0048516468 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.211110153280913 @@ 1 2 -124.171049132959652 @@ 1 3 -124.018908625739328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0928 % Double Excitation Contribution (+/-): 0.1334 % / 0.7737 % ||T1||/||T2|| : 10.4516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.947310 | | 1 1 | 3 3 | 113 | | 0.230687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027442 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.025988 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023233 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027476 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.020936 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.020936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1730 % Double Excitation Contribution (+/-): 0.0668 % / 0.7602 % ||T1||/||T2|| : 10.9508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968863 | | 1 1 | 6 3 | 116 | | -0.202085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.039776 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026541 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022442 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024221 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8505 % Double Excitation Contribution (+/-): 0.1635 % / 0.9860 % ||T1||/||T2|| : 9.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.244796 | | 1 1 | 3 3 | 113 | | 0.908060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.050455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021443 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2523414174 6.8665592616 2 0.3819572015 10.3935841624 3 0.5623859594 15.3033004168 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.244486727089438 @@ 2 2 -124.114870942990279 @@ 2 3 -123.934442185065762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8233 % Double Excitation Contribution : 5.1767 % ||T1||/||T2|| : 4.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.903627 | | 2 1 | 2 3 | 64 | | 0.340707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083041 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077130 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.047287 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.054045 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.047287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0638 % Double Excitation Contribution : 5.9362 % ||T1||/||T2|| : 3.9807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.338221 | | 2 1 | 2 3 | 64 | | 0.882621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099842 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.120742 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070109 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.193973 Printed all double excitations greater than 0.048729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4019 % Double Excitation Contribution : 19.5981 % ||T1||/||T2|| : 2.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.872984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.134464 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.227112 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.099811 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.097461 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.107588 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.209932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.179334 Printed all double excitations greater than 0.088540 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526353834 4.1534200606 2 0.3638368466 9.9005042227 3 0.5641785927 15.3520804486 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.344192761152456 @@ 2 2 -124.132991297906898 @@ 2 3 -123.932649551825548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4838 % Double Excitation Contribution (+/-): 0.0659 % / 0.4504 % ||T1||/||T2|| : 13.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.805621 | | 2 1 | 2 3 | 64 | | 0.571615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023952 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.014847 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015721 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8684 % Double Excitation Contribution (+/-): 0.1015 % / 1.0300 % ||T1||/||T2|| : 9.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.576550 | | 2 1 | 2 3 | 64 | | 0.786004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022405 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022993 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.022557 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.044672 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.027731 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3332 % Double Excitation Contribution (+/-): 0.1261 % / 1.5407 % ||T1||/||T2|| : 7.6809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.975951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028066 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032179 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.040372 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031061 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027546 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.026996 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.032854 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.036734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025821 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2523414174 6.8665592616 2 0.3819572015 10.3935841624 3 0.5623859594 15.3033004168 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.244486727089452 @@ 3 2 -124.114870942990279 @@ 3 3 -123.934442185065791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8233 % Double Excitation Contribution : 5.1767 % ||T1||/||T2|| : 4.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.903627 | | 3 1 | 2 3 | 64 | | 0.340707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.083041 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.077130 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.047287 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.054045 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.047287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0638 % Double Excitation Contribution : 5.9362 % ||T1||/||T2|| : 3.9807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.338221 | | 3 1 | 2 3 | 64 | | 0.882621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099842 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.120742 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.070109 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.193973 Printed all double excitations greater than 0.048729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4019 % Double Excitation Contribution : 19.5981 % ||T1||/||T2|| : 2.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.872984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.134464 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.227112 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.099811 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.097461 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.107588 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.209932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.179334 Printed all double excitations greater than 0.088540 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526353834 4.1534200606 2 0.3638368466 9.9005042227 3 0.5641785927 15.3520804486 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.344192761152470 @@ 3 2 -124.132991297906898 @@ 3 3 -123.932649551825605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4838 % Double Excitation Contribution (+/-): 0.0659 % / 0.4504 % ||T1||/||T2|| : 13.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.805621 | | 3 1 | 2 3 | 64 | | 0.571615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023952 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.014847 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015721 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8684 % Double Excitation Contribution (+/-): 0.1015 % / 1.0300 % ||T1||/||T2|| : 9.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.576550 | | 3 1 | 2 3 | 64 | | 0.786004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022405 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022993 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022557 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.044672 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.027731 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3332 % Double Excitation Contribution (+/-): 0.1261 % / 1.5407 % ||T1||/||T2|| : 7.6809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.975951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028066 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032179 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.040372 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031061 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027546 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.026996 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.032854 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.036734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025821 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4475162475 12.1775365503 2 0.5308706478 14.4457251642 3 0.5392580121 14.6739569567 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.049311897034073 @@ 4 2 -123.965957496670356 @@ 4 3 -123.957570132369966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6512 % Double Excitation Contribution : 55.3488 % ||T1||/||T2|| : 0.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.630375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.473533 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.352441 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.352441 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.216116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.133643 Printed all double excitations greater than 0.148794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1860 % Double Excitation Contribution : 12.8140 % ||T1||/||T2|| : 2.6084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.439386 | | 2 3 | 2 1 | 81 | | 0.257006 | | 3 2 | 1 1 | 49 | | 0.439386 | | 3 2 | 2 1 | 50 | | 0.257006 | | 4 1 | 1 3 | 33 | | 0.579373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.173962 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.129623 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.129623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.186747 Printed all double excitations greater than 0.071593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0095 % Double Excitation Contribution : 5.9905 % ||T1||/||T2|| : 3.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.575034 | | 2 3 | 2 1 | 81 | | -0.347830 | | 3 2 | 1 1 | 49 | | 0.575034 | | 3 2 | 2 1 | 50 | | 0.347830 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.038446 | | 3 2 1 1 | 4 1 3 3 | 66 63 | 10234 | -0.010177 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.038446 | | 3 2 1 1 | 1 4 3 3 | 63 66 | 10723 | 0.010177 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.009855 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.023962 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.011484 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.020355 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.012035 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.009855 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.023962 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.011484 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.020355 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.012035 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.023962 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.020355 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.011484 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.012035 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.009855 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.023962 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.020355 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.011484 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.012035 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | -0.009855 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.011763 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.012903 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.021126 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.012083 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.016035 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016547 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.020309 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.016858 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.014902 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.012362 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.029989 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.014663 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.013193 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.021008 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.010595 | | 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.009837 | | 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | 0.010462 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011763 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.012903 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.021126 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.012083 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.016035 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016547 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.020309 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.016858 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.014902 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.012362 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.016547 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.013193 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.010040 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.012854 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.020058 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.012518 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.038233 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.028975 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.029916 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.025642 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.017436 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.011247 | | 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.010197 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.012383 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.023049 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.021142 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.016951 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014749 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.011203 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.010040 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.012854 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.020058 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.012518 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.038233 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.028033 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.025323 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.020139 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.014898 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.016547 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.013193 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.038233 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.028033 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.025323 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.020139 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.014898 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.023991 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.021142 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.014279 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.011218 | | 2 1 3 1 | 26 48 1 2 | 105 103 | 38221 | -0.010003 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.038233 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.028975 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.029916 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025642 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.017436 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.011247 | | 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.010197 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.029989 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.014663 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.013193 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.021008 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.010595 | | 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.009837 | | 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | -0.010462 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.012383 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.023991 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.021142 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.014279 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.011218 | | 3 2 2 2 | 23 2 1 1 | 71 167 | 45227 | 0.010003 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.023049 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.021142 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.016951 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014749 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.011203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.009790 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4659017594 12.6778317805 2 0.4867030839 13.2438646135 3 0.5262460254 14.3198827869 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.030926385062699 @@ 4 2 -124.010125060562856 @@ 4 3 -123.970582119083915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1760 % Double Excitation Contribution (+/-): 0.6170 % / 67.2070 % ||T1||/||T2|| : 0.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.335525 | | 2 3 | 2 1 | 81 | | 0.208675 | | 3 2 | 1 1 | 49 | | -0.335525 | | 3 2 | 2 1 | 50 | | -0.208675 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.516337 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.391820 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.391820 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.244270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.113448 Printed all double excitations greater than 0.164711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8364 % Double Excitation Contribution (+/-): 0.1215 % / 1.0421 % ||T1||/||T2|| : 9.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.953074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.022497 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.022497 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.041278 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.028182 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030394 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026766 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1009 % Double Excitation Contribution (+/-): 0.3705 % / 1.5286 % ||T1||/||T2|| : 7.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.561510 | | 2 3 | 2 1 | 81 | | 0.349054 | | 3 2 | 1 1 | 49 | | 0.561510 | | 3 2 | 2 1 | 50 | | 0.349054 | | 4 1 | 1 3 | 33 | | -0.245122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.025974 | | 3 2 1 1 | 4 1 3 3 | 66 63 | (-) 10234 | 0.008267 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.006913 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.025974 | | 3 2 1 1 | 1 4 3 3 | 63 66 | (-) 10723 | -0.008267 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.006913 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.007172 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.009327 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.006515 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.008520 | | 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | 0.006266 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.015752 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007247 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.013348 | | 1 2 3 1 | 41 2 1 3 | 150 64 | (-) 10482 | -0.006948 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.015752 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.013348 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007247 | | 3 1 1 2 | 2 2 3 1 | 64 95 | (-) 15480 | 0.006948 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.006515 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.007172 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.009327 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.008520 | | 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | -0.006266 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.013252 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.008573 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.009045 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.007979 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.007411 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005767 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.006340 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.009649 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.010620 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006642 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005529 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.011461 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.007612 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.007997 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007597 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.009980 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.009038 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.008066 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.009019 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007286 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.006121 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.011832 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.015200 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.009594 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.007085 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.006268 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.007852 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010543 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.007150 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005767 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.006340 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.009649 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.010620 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006642 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005529 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.011461 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.007612 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.007997 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007597 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.009980 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.009038 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.008066 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.009019 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007286 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006121 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.006329 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008125 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.009913 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006167 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.018124 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.013516 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.014499 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012686 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.008597 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005578 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006366 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.010831 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009403 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.008337 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.007247 | | 3 1 2 1 | 26 48 1 2 | 74 103 | (-) 38190 | 0.005545 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.006329 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008125 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.009913 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.006167 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.014185 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.011110 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011460 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.009404 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.006907 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.014185 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.011110 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008075 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.011460 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.006879 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.009404 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006015 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006907 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008853 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.008985 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006592 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.018124 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.013516 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014499 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012686 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.008597 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005578 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.011832 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.015200 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.009594 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.007085 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.006268 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.007852 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010543 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.007150 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006366 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008853 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.008985 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006592 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008075 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.010831 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009403 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.008337 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007247 | | 2 2 3 2 | 23 2 1 1 | 102 167 | (-) 45258 | 0.005545 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.006879 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.006015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.005512 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4968281445121789 Iter. 1: Coupled cluster CC3 energy : -124.5088069221927611 Iter. 2: Coupled cluster CC3 energy : -124.5085573528860294 Iter. 3: Coupled cluster CC3 energy : -124.5090029830671767 Iter. 4: Coupled cluster CC3 energy : -124.5091212149053490 Iter. 5: Coupled cluster CC3 energy : -124.5091043264569493 Iter. 6: Coupled cluster CC3 energy : -124.5091048284833875 Iter. 7: Coupled cluster CC3 energy : -124.5091055345021545 Iter. 8: Coupled cluster CC3 energy : -124.5091053200669506 Iter. 9: Coupled cluster CC3 energy : -124.5091053284317724 CC3 energy converged to within 0.10D-07 is -124.509105328432 Final 2-norm of the CC vector function: 9.75619879D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1404192292 Total RSTAR energy: -124.4968281445 Total CC3 energy: -124.5091053284 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.507183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3094118722 8.4195253340 2 0.3500383682 9.5250285262 3 0.4872861503 13.2597306562 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.199693456216039 @@ 1 2 -124.159066960199596 @@ 1 3 -124.021819178126250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4667 % Double Excitation Contribution : 5.5333 % ||T1||/||T2|| : 4.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.934440 | | 1 1 | 2 3 | 112 | | -0.220460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.101942 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071146 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.072937 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049556 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057071 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8301 % Double Excitation Contribution : 6.1699 % ||T1||/||T2|| : 3.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.219365 | | 1 1 | 2 3 | 112 | | 0.933660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.098653 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087605 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059078 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.062720 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.063197 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.051538 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.063197 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.051538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193732 Printed all double excitations greater than 0.049679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0030 % Double Excitation Contribution : 64.9970 % ||T1||/||T2|| : 0.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.127951 | | 1 1 | 3 3 | 113 | | 0.549861 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.332057 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.426106 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.332057 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.426106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.118327 Printed all double excitations greater than 0.161241 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= 0.487286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309485 8.421518 2 0.350076 9.526050 3 0.487466 13.264624 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= 0.487466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309485 8.421504 2 0.350076 9.526043 3 0.487465 13.264587 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.021640724892677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4737 % Double Excitation Contribution : 5.5263 % ||T1||/||T2|| : 4.1347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.934487 | | 1 1 | 2 3 | 112 | | -0.220381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.101847 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071150 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.072887 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049569 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057002 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8360 % Double Excitation Contribution : 6.1640 % ||T1||/||T2|| : 3.9017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.219400 | | 1 1 | 2 3 | 112 | | 0.933682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.098609 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087574 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059066 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.062711 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.063128 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.051521 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.063128 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.051521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1981 % Double Excitation Contribution : 64.8019 % ||T1||/||T2|| : 0.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.127949 | | 1 1 | 3 3 | 113 | | 0.551565 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.331476 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.425487 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.331476 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.425487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.118656 Printed all double excitations greater than 0.160999 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= 0.350076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309951 8.434208 2 0.350320 9.532683 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= 0.350320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309951 8.434192 2 0.350319 9.532674 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 -124.158785981547751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5280 % Double Excitation Contribution : 5.4720 % ||T1||/||T2|| : 4.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.934860 | | 1 1 | 2 3 | 112 | | -0.219898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.101295 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071102 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.072557 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049622 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056355 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194451 Printed all double excitations greater than 0.046784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8773 % Double Excitation Contribution : 6.1227 % ||T1||/||T2|| : 3.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.219664 | | 1 1 | 2 3 | 112 | | 0.933825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.098317 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087425 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.058996 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.062660 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.062714 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.051344 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.062714 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.051344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193781 Printed all double excitations greater than 0.049488 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310080 8.437700 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310079 8.437692 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 -124.199025846118516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5425 % Double Excitation Contribution : 5.4575 % ||T1||/||T2|| : 4.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.934939 | | 1 1 | 2 3 | 112 | | -0.219861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.101121 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071088 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.072455 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.049638 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056199 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194466 Printed all double excitations greater than 0.046723 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.477920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2811942939 7.6516859679 2 0.3238952597 8.8136383544 3 0.4740277582 12.8989514534 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.227911034571747 @@ 1 2 -124.185210068772705 @@ 1 3 -124.035077570273302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.1777 % / 0.9433 % ||T1||/||T2|| : 9.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948645 | | 1 1 | 3 3 | 113 | | 0.224917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029758 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027643 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024052 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028068 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026016 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0420 % Double Excitation Contribution (+/-): 0.0857 % / 0.8723 % ||T1||/||T2|| : 10.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.970004 | | 1 1 | 6 3 | 116 | | -0.200495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041985 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026809 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023887 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024537 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5808 % Double Excitation Contribution (+/-): 0.2078 % / 1.2114 % ||T1||/||T2|| : 8.3343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.230586 | | 1 1 | 3 3 | 113 | | 0.916155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.054662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023826 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= 0.474028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281202 7.651900 2 0.323899 8.813738 3 0.474033 12.899101 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.035072073088685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.1777 % / 0.9433 % ||T1||/||T2|| : 9.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948643 | | 1 1 | 3 3 | 113 | | 0.224923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029756 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027643 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024052 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028068 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026015 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0420 % Double Excitation Contribution (+/-): 0.0857 % / 0.8723 % ||T1||/||T2|| : 10.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.970004 | | 1 1 | 6 3 | 116 | | -0.200495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041986 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026809 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023887 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024537 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5807 % Double Excitation Contribution (+/-): 0.2078 % / 1.2114 % ||T1||/||T2|| : 8.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.230602 | | 1 1 | 3 3 | 113 | | 0.916151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.054663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023827 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= 0.323899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281643 7.663888 2 0.324133 8.820120 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= 0.324133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281642 7.663876 2 0.324133 8.820115 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 -124.184972061215859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8918 % Double Excitation Contribution (+/-): 0.1751 % / 0.9331 % ||T1||/||T2|| : 9.4464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948578 | | 1 1 | 3 3 | 113 | | 0.225260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029583 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027556 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024022 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028058 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025701 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0492 % Double Excitation Contribution (+/-): 0.0846 % / 0.8662 % ||T1||/||T2|| : 10.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969966 | | 1 1 | 6 3 | 116 | | -0.200573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041843 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026802 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023808 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024501 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019502 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281754 7.666926 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281754 7.666921 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 -124.227351147028628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8944 % Double Excitation Contribution (+/-): 0.1746 % / 0.9310 % ||T1||/||T2|| : 9.4577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948581 | | 1 1 | 3 3 | 113 | | 0.225306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029545 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027520 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024001 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028054 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025651 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021030 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.562386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2496644880 6.7937163067 2 0.3788045514 10.3077961890 3 0.5505349373 14.9808177012 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.259440840426393 @@ 2 2 -124.130300777019130 @@ 2 3 -123.958570391084777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0786 % Double Excitation Contribution : 5.9214 % ||T1||/||T2|| : 3.9860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.903388 | | 2 1 | 2 3 | 64 | | 0.330930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.092178 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081552 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.049305 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055599 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0207 % Double Excitation Contribution : 6.9793 % ||T1||/||T2|| : 3.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.327487 | | 2 1 | 2 3 | 64 | | 0.881253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111556 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.131142 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192894 Printed all double excitations greater than 0.052837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2832 % Double Excitation Contribution : 38.7168 % ||T1||/||T2|| : 1.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.756489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.289955 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.277564 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.137275 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.254995 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.250448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.156567 Printed all double excitations greater than 0.124446 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= 0.550535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249694 6.794522 2 0.378833 10.308583 3 0.550616 14.983012 Converged root to diff. -0.000081 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.958489766989715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0817 % Double Excitation Contribution : 5.9183 % ||T1||/||T2|| : 3.9871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.903390 | | 2 1 | 2 3 | 64 | | 0.330974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.092127 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081534 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.049297 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055598 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193991 Printed all double excitations greater than 0.048655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0247 % Double Excitation Contribution : 6.9753 % ||T1||/||T2|| : 3.6519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.327525 | | 2 1 | 2 3 | 64 | | 0.881259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111492 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.131109 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.4047 % Double Excitation Contribution : 38.5953 % ||T1||/||T2|| : 1.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.757269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.289163 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.277250 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.137169 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.254299 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.250194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.156722 Printed all double excitations greater than 0.124250 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= 0.378833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250096 6.805448 2 0.379221 10.319138 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= 0.379221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250095 6.805428 2 0.379221 10.319119 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 -124.129884686795549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1286 % Double Excitation Contribution : 5.8714 % ||T1||/||T2|| : 4.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.903437 | | 2 1 | 2 3 | 64 | | 0.331535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091524 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081313 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.049157 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055559 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0949 % Double Excitation Contribution : 6.9051 % ||T1||/||T2|| : 3.6718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.328069 | | 2 1 | 2 3 | 64 | | 0.881407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110559 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.130462 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192971 Printed all double excitations greater than 0.052555 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250364 6.812744 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250363 6.812731 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 -124.258742050444212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1595 % Double Excitation Contribution : 5.8405 % ||T1||/||T2|| : 4.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.903518 | | 2 1 | 2 3 | 64 | | 0.331785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091139 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081168 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.049069 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055540 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194072 Printed all double excitations greater than 0.048334 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.564179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1524202077 4.1475648320 2 0.3606164934 9.8128739535 3 0.5591023361 15.2139484811 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.356685120771971 @@ 2 2 -124.148488835062807 @@ 2 3 -123.950002992301904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3877 % Double Excitation Contribution (+/-): 0.0797 % / 0.5326 % ||T1||/||T2|| : 12.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.808979 | | 2 1 | 2 3 | 64 | | 0.566495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026728 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016826 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6569 % Double Excitation Contribution (+/-): 0.1365 % / 1.2066 % ||T1||/||T2|| : 8.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.570756 | | 2 1 | 2 3 | 64 | | 0.789126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023289 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.028674 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048658 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028423 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.030265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3789 % Double Excitation Contribution (+/-): 0.2364 % / 6.3847 % ||T1||/||T2|| : 3.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.953561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.130047 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.070604 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.123316 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.074483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051463 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= 0.559102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152426 4.147711 2 0.360624 9.813065 3 0.559111 15.214195 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.949993931992140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3877 % Double Excitation Contribution (+/-): 0.0797 % / 0.5326 % ||T1||/||T2|| : 12.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.808973 | | 2 1 | 2 3 | 64 | | 0.566502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026728 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016826 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6569 % Double Excitation Contribution (+/-): 0.1365 % / 1.2066 % ||T1||/||T2|| : 8.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.570761 | | 2 1 | 2 3 | 64 | | 0.789122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023290 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.028674 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048657 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028423 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.030265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3789 % Double Excitation Contribution (+/-): 0.2364 % / 6.3847 % ||T1||/||T2|| : 3.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.953562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.130046 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.070605 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.123316 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.074483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051463 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= 0.360624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152700 4.155192 2 0.361077 9.825411 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= 0.361077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152700 4.155181 2 0.361077 9.825397 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 -124.148028626342182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3937 % Double Excitation Contribution (+/-): 0.0789 % / 0.5274 % ||T1||/||T2|| : 12.8035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.808730 | | 2 1 | 2 3 | 64 | | 0.566882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026552 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016781 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6739 % Double Excitation Contribution (+/-): 0.1337 % / 1.1924 % ||T1||/||T2|| : 8.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.571230 | | 2 1 | 2 3 | 64 | | 0.788875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023209 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.028198 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048395 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028367 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.030208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023031 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152951 4.162008 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152951 4.162003 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 -124.356154534474598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3992 % Double Excitation Contribution (+/-): 0.0782 % / 0.5226 % ||T1||/||T2|| : 12.8630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.808580 | | 2 1 | 2 3 | 64 | | 0.567134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026385 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016738 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.562386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2496644880 6.7937163067 2 0.3788045514 10.3077961890 3 0.5505349373 14.9808177012 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.259440840426379 @@ 3 2 -124.130300777019229 @@ 3 3 -123.958570391084720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0786 % Double Excitation Contribution : 5.9214 % ||T1||/||T2|| : 3.9860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.903388 | | 3 1 | 2 3 | 64 | | 0.330930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.092178 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081552 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.049305 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055599 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0207 % Double Excitation Contribution : 6.9793 % ||T1||/||T2|| : 3.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.327487 | | 3 1 | 2 3 | 64 | | 0.881253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111556 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.131142 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192894 Printed all double excitations greater than 0.052837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2832 % Double Excitation Contribution : 38.7168 % ||T1||/||T2|| : 1.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.756489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.289955 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.277564 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.137275 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.254995 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.250448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.156567 Printed all double excitations greater than 0.124446 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= 0.550535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249694 6.794522 2 0.378833 10.308583 3 0.550616 14.983012 Converged root to diff. -0.000081 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.958489766989658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0817 % Double Excitation Contribution : 5.9183 % ||T1||/||T2|| : 3.9871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.903390 | | 3 1 | 2 3 | 64 | | 0.330974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.092127 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081534 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.049297 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055598 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193991 Printed all double excitations greater than 0.048655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0247 % Double Excitation Contribution : 6.9753 % ||T1||/||T2|| : 3.6519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.327525 | | 3 1 | 2 3 | 64 | | 0.881259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.111492 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.131109 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.4047 % Double Excitation Contribution : 38.5953 % ||T1||/||T2|| : 1.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.757269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.289163 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.277250 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.137169 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.254299 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.250194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.156722 Printed all double excitations greater than 0.124250 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= 0.378833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250096 6.805448 2 0.379221 10.319138 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= 0.379221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250095 6.805428 2 0.379221 10.319119 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 -124.129884686795634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1286 % Double Excitation Contribution : 5.8714 % ||T1||/||T2|| : 4.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.903437 | | 3 1 | 2 3 | 64 | | 0.331535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091524 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081313 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.049157 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055559 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0949 % Double Excitation Contribution : 6.9051 % ||T1||/||T2|| : 3.6718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.328069 | | 3 1 | 2 3 | 64 | | 0.881407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110559 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.130462 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192971 Printed all double excitations greater than 0.052555 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250364 6.812744 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250363 6.812731 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 -124.258742050444198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1595 % Double Excitation Contribution : 5.8405 % ||T1||/||T2|| : 4.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.903518 | | 3 1 | 2 3 | 64 | | 0.331785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.091139 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.081168 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.049069 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.055540 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.049069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194072 Printed all double excitations greater than 0.048334 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.564179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1524202077 4.1475648320 2 0.3606164934 9.8128739535 3 0.5591023361 15.2139484811 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.356685120771957 @@ 3 2 -124.148488835062906 @@ 3 3 -123.950002992301833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3877 % Double Excitation Contribution (+/-): 0.0797 % / 0.5326 % ||T1||/||T2|| : 12.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.808979 | | 3 1 | 2 3 | 64 | | 0.566495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026728 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016826 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6569 % Double Excitation Contribution (+/-): 0.1365 % / 1.2066 % ||T1||/||T2|| : 8.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.570756 | | 3 1 | 2 3 | 64 | | 0.789126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023289 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.028674 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048658 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028423 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.030265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3789 % Double Excitation Contribution (+/-): 0.2364 % / 6.3847 % ||T1||/||T2|| : 3.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.953561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.130047 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.070604 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.123316 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.074483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051463 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= 0.559102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152426 4.147711 2 0.360624 9.813065 3 0.559111 15.214195 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.949993931992083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3877 % Double Excitation Contribution (+/-): 0.0797 % / 0.5326 % ||T1||/||T2|| : 12.7406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.808973 | | 3 1 | 2 3 | 64 | | 0.566502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026728 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016826 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6569 % Double Excitation Contribution (+/-): 0.1365 % / 1.2066 % ||T1||/||T2|| : 8.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.570761 | | 3 1 | 2 3 | 64 | | 0.789122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023290 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.028674 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048657 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028423 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.030265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3789 % Double Excitation Contribution (+/-): 0.2364 % / 6.3847 % ||T1||/||T2|| : 3.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.953562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.130046 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.070605 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.123316 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.074483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051463 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= 0.360624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152700 4.155192 2 0.361077 9.825411 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= 0.361077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152700 4.155181 2 0.361077 9.825397 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 -124.148028626342281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3937 % Double Excitation Contribution (+/-): 0.0789 % / 0.5274 % ||T1||/||T2|| : 12.8035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.808730 | | 3 1 | 2 3 | 64 | | 0.566882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026552 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016781 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6739 % Double Excitation Contribution (+/-): 0.1337 % / 1.1924 % ||T1||/||T2|| : 8.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.571230 | | 3 1 | 2 3 | 64 | | 0.788875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023209 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.028198 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048395 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028367 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.030208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023031 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152951 4.162008 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152951 4.162003 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 -124.356154534474584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3992 % Double Excitation Contribution (+/-): 0.0782 % / 0.5226 % ||T1||/||T2|| : 12.8630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.808580 | | 3 1 | 2 3 | 64 | | 0.567134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.026385 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016738 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015502 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.539258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4240651130 11.5393987205 2 0.5248178072 14.2810189913 3 0.5344443414 14.5429703115 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.085040215410572 @@ 4 2 -123.984287521255695 @@ 4 3 -123.974660987074842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8907 % Double Excitation Contribution : 70.1093 % ||T1||/||T2|| : 0.6530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.506635 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.540580 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.396318 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.396318 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.239464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.109345 Printed all double excitations greater than 0.167463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2834 % Double Excitation Contribution : 14.7166 % ||T1||/||T2|| : 2.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.373301 | | 2 3 | 2 1 | 81 | | 0.217091 | | 3 2 | 1 1 | 49 | | 0.373301 | | 3 2 | 2 1 | 50 | | 0.217091 | | 4 1 | 1 3 | 33 | | 0.683122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.186042 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.133416 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.133416 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089599 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.077565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.184698 Printed all double excitations greater than 0.076724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3366 % Double Excitation Contribution : 8.6634 % ||T1||/||T2|| : 3.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.564846 | | 2 3 | 2 1 | 81 | | -0.346165 | | 3 2 | 1 1 | 49 | | 0.564846 | | 3 2 | 2 1 | 50 | | 0.346165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.041845 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.041845 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030178 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.013328 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.025227 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.013658 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030178 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.013328 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.025227 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013658 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030178 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.025227 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.013328 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013658 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030178 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.025227 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.013328 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.013658 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012776 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.013307 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.031744 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.016978 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.021398 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021199 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.025249 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.020782 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.017269 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.013741 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.042563 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.019389 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016835 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.026027 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.012616 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.012891 | | 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | 0.013465 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.012776 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.013307 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.031744 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.016978 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.021398 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021199 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.025249 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.020782 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.017269 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.013741 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021199 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016835 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012906 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016007 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.022732 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.012770 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.050723 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038080 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.034981 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029189 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018481 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014214 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.031079 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.027901 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.020010 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.017050 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012098 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012906 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.016007 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.022732 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.012770 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.050723 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037208 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.030584 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023533 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.016141 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021199 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016835 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.050723 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037208 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.030584 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023533 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.016141 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.031951 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.027901 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.017356 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.013257 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.050723 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038080 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034981 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029189 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.018481 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.042563 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.019389 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016835 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.026027 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.012616 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.012891 | | 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | -0.013465 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.014214 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.031951 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.027901 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.017356 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.013257 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.031079 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.027901 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.020010 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.017050 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.011773 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= 0.534444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424107 11.540545 2 0.524833 14.281420 3 0.534456 14.543278 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.974649677008173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8996 % Double Excitation Contribution : 70.1004 % ||T1||/||T2|| : 0.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.506755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.540547 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.396292 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.396292 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.239449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.109361 Printed all double excitations greater than 0.167452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2805 % Double Excitation Contribution : 14.7195 % ||T1||/||T2|| : 2.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.373344 | | 2 3 | 2 1 | 81 | | 0.217103 | | 3 2 | 1 1 | 49 | | 0.373344 | | 3 2 | 2 1 | 50 | | 0.217103 | | 4 1 | 1 3 | 33 | | 0.683045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.186112 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.133458 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.133458 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089585 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.077559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.184695 Printed all double excitations greater than 0.076732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3412 % Double Excitation Contribution : 8.6588 % ||T1||/||T2|| : 3.2479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.564862 | | 2 3 | 2 1 | 81 | | -0.346175 | | 3 2 | 1 1 | 49 | | 0.564862 | | 3 2 | 2 1 | 50 | | 0.346175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.041856 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.041856 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.030170 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.013327 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.025222 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.013657 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.030170 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.013327 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.025222 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013657 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.030170 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.025222 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.013327 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013657 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.030170 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.025222 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.013327 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.013657 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.012773 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | 0.013305 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.031735 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.016968 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.021393 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.021195 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.025244 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.020777 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.017266 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.013740 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.042549 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.019386 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | 0.016833 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.026021 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.012614 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.012887 | | 4 1 1 1 | 3 54 3 2 | 35 109 | 38811 | 0.013463 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.012773 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | -0.013305 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.031735 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.016968 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.021393 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.021195 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.025244 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.020777 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.017266 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.013740 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021195 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.016833 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.012900 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015999 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.022725 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.012769 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.050694 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038062 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.034969 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.029180 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.018479 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | 0.014211 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.031067 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.027889 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.020005 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.017045 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012097 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.012900 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015999 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.022725 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.012769 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.050694 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037191 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.030573 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023526 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.016141 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021195 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.016833 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.050694 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037191 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.030573 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023526 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.016141 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.031937 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.027889 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.017351 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.013254 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.050694 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038062 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034969 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.029180 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.018479 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.042549 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.019386 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | 0.016833 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.026021 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.012614 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.012887 | | 4 2 1 2 | 16 8 2 1 | 32 173 | 45848 | -0.013463 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | -0.014211 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.031937 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.027889 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.017351 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.013254 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.031067 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.027889 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.020005 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.017045 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.191145 Printed all double excitations greater than 0.011770 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= 0.524833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424191 11.542828 2 0.524861 14.282196 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.984244268259175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9346 % Double Excitation Contribution : 70.0654 % ||T1||/||T2|| : 0.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.507090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.540338 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.396229 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.396229 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.239438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.109425 Printed all double excitations greater than 0.167410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2776 % Double Excitation Contribution : 14.7224 % ||T1||/||T2|| : 2.4067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.373459 | | 2 3 | 2 1 | 81 | | 0.217156 | | 3 2 | 1 1 | 49 | | 0.373459 | | 3 2 | 2 1 | 50 | | 0.217156 | | 4 1 | 1 3 | 33 | | 0.682861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.186183 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.133534 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.133534 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089551 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.077542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.184692 Printed all double excitations greater than 0.076739 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425030 11.565661 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425024 11.565480 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 -124.084081741679142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3266 % Double Excitation Contribution : 69.6734 % ||T1||/||T2|| : 0.6597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.510742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.538340 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.395277 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.395277 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.239199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.110139 Printed all double excitations greater than 0.166941 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.526246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4303229937 11.7096843161 2 0.4839836006 13.1698637071 3 0.5231438144 14.2354673319 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.078782334725489 @@ 4 2 -124.025121727836449 @@ 4 3 -123.985961513988855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9794 % Double Excitation Contribution (+/-): 0.9281 % / 82.0925 % ||T1||/||T2|| : 0.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.243300 | | 2 3 | 2 1 | 81 | | 0.152269 | | 3 2 | 1 1 | 49 | | -0.243300 | | 3 2 | 2 1 | 50 | | -0.152269 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.572760 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.430613 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.430613 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.272333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.082412 Printed all double excitations greater than 0.182231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5798 % Double Excitation Contribution (+/-): 0.1641 % / 1.2561 % ||T1||/||T2|| : 8.3315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.953096 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026831 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026831 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.044410 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.028767 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031313 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.028170 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.027111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2542 % Double Excitation Contribution (+/-): 0.5291 % / 2.2167 % ||T1||/||T2|| : 5.9514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.556136 | | 2 3 | 2 1 | 81 | | 0.347641 | | 3 2 | 1 1 | 49 | | 0.556136 | | 3 2 | 2 1 | 50 | | 0.347641 | | 4 1 | 1 3 | 33 | | -0.257995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030850 | | 3 2 1 1 | 4 1 3 3 | 66 63 | (-) 10234 | 0.009534 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.008006 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.030850 | | 3 2 1 1 | 1 4 3 3 | 63 66 | (-) 10723 | -0.009534 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.008006 | | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.007108 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.008845 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011244 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.008538 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.010208 | | 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | 0.007514 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.019984 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.008404 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.016692 | | 1 2 3 1 | 41 2 1 3 | 150 64 | (-) 10482 | -0.007891 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.019984 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.016692 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.008404 | | 3 1 1 2 | 2 2 3 1 | 64 95 | (-) 15480 | 0.007891 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.007108 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.008538 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.008845 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011244 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.010208 | | 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | -0.007514 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.015319 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.009197 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.009948 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008963 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.007945 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.012966 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.015661 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008882 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007938 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.014177 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.010081 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010276 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.009034 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.012366 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010942 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.010077 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.010261 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.008471 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.006856 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.015760 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021216 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.011757 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.009199 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.007965 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.009397 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012950 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008167 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006675 | | 4 1 1 1 | 3 54 3 2 | 35 109 | (-) 38811 | -0.006720 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.012966 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.015661 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.008882 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007938 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.014177 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.010081 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010276 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.009034 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.012366 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010942 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.010077 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.010261 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.008471 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006856 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007873 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.009430 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011256 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024265 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.017974 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.017138 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.014532 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.009217 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.007250 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.014669 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.012597 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009911 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.008396 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007873 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.009430 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011256 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.019857 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015314 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013912 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011003 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.007499 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.019857 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015314 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.010434 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013912 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008116 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.011003 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006889 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007499 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.012478 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.012284 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007966 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024265 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.017974 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.017138 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.014532 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.009217 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.015760 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021216 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.011757 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.009199 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.007965 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.009397 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012950 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008167 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006675 | | 4 2 1 2 | 16 8 2 1 | 32 173 | (-) 45848 | -0.006720 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.007250 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.012478 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.012284 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007966 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.010434 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.014669 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.012597 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009911 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.008396 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008116 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.006889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.006628 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= 0.523144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430353 11.710508 2 0.483986 13.169939 3 0.523135 14.235218 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.985970671819004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9794 % Double Excitation Contribution (+/-): 0.9281 % / 82.0925 % ||T1||/||T2|| : 0.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.243300 | | 2 3 | 2 1 | 81 | | 0.152269 | | 3 2 | 1 1 | 49 | | -0.243300 | | 3 2 | 2 1 | 50 | | -0.152269 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.572760 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.430613 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.430613 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.272333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.082412 Printed all double excitations greater than 0.182231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5798 % Double Excitation Contribution (+/-): 0.1641 % / 1.2561 % ||T1||/||T2|| : 8.3315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.953074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026829 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026829 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.044408 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.028766 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031312 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.028169 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.027110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2542 % Double Excitation Contribution (+/-): 0.5291 % / 2.2167 % ||T1||/||T2|| : 5.9514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.556128 | | 2 3 | 2 1 | 81 | | 0.347636 | | 3 2 | 1 1 | 49 | | 0.556128 | | 3 2 | 2 1 | 50 | | 0.347636 | | 4 1 | 1 3 | 33 | | -0.258045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030851 | | 3 2 1 1 | 4 1 3 3 | 66 63 | (-) 10234 | 0.009535 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | 0.008006 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.030851 | | 3 2 1 1 | 1 4 3 3 | 63 66 | (-) 10723 | -0.009535 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | -0.008006 | | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.007108 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.008845 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011244 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.008538 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.010208 | | 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | 0.007514 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.019984 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.008404 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.016693 | | 1 2 3 1 | 41 2 1 3 | 150 64 | (-) 10482 | -0.007891 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.019984 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.016693 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.008404 | | 3 1 1 2 | 2 2 3 1 | 64 95 | (-) 15480 | 0.007891 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.007108 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.008538 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.008845 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011244 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.010208 | | 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | -0.007514 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.015321 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.009198 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.009950 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.008964 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.007947 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.012966 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.015660 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008881 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007938 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.014176 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.010080 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010276 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.009034 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.012366 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.010942 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.010077 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.010261 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.008471 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.006855 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.015759 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021215 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.011757 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.009199 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.007964 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.009397 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012950 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008167 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006675 | | 4 1 1 1 | 3 54 3 2 | 35 109 | (-) 38811 | -0.006720 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.012966 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.015660 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.008881 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007938 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.014176 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.010080 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010276 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.009034 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.012366 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.010942 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.010077 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.010261 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.008471 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006855 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007873 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.009430 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011256 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024265 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.017974 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.017137 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.014532 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.009217 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.007250 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.014669 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.012597 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009911 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.008396 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007873 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.009430 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.011256 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.019857 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015314 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013911 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011003 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.007499 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.019857 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015314 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.010433 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013911 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008115 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.011003 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006888 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007499 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.012478 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.012284 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007966 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024265 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.017974 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.017137 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.014532 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.009217 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.015759 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021215 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.011757 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.009199 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.007964 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.009397 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012950 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008167 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006675 | | 4 2 1 2 | 16 8 2 1 | 32 173 | (-) 45848 | -0.006720 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.007250 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.012478 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.012284 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007966 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.010433 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.014669 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.012597 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009911 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.008396 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008115 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.006888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.006628 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= 0.483986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430813 11.723024 2 0.484057 13.171865 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.025048165145293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0856 % Double Excitation Contribution (+/-): 0.9221 % / 81.9923 % ||T1||/||T2|| : 0.4539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.244036 | | 2 3 | 2 1 | 81 | | 0.152786 | | 3 2 | 1 1 | 49 | | -0.244036 | | 3 2 | 2 1 | 50 | | -0.152786 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.572247 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.430447 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.430447 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.272312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.082669 Printed all double excitations greater than 0.182115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5824 % Double Excitation Contribution (+/-): 0.1636 % / 1.2540 % ||T1||/||T2|| : 8.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.953060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.026814 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.026814 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.044369 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.028755 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031301 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.028152 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.027107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023812 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431414 11.739360 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431408 11.739212 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.077697199518042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2252 % Double Excitation Contribution (+/-): 0.9155 % / 81.8592 % ||T1||/||T2|| : 0.4562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.245012 | | 2 3 | 2 1 | 81 | | 0.153446 | | 3 2 | 1 1 | 49 | | -0.245012 | | 3 2 | 2 1 | 50 | | -0.153446 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.571593 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.430215 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.430215 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.272234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.083007 Printed all double excitations greater than 0.181961 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1404192292 Total MP2 energy: -124.4876370784 Total CC2 energy: -124.4914018036 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3135230 | 8.53139 | 68810.336 | 97.24 | | ^1A1 | 2 | 0.3541133 | 9.63591 | 77718.892 | 97.45 | | ^1A1 | 3 | 0.5135608 | 13.97470 | 112713.556 | 97.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2818853 | 7.67049 | 61866.671 | 99.45 | | ^3A1 | 2 | 0.3220602 | 8.76370 | 70684.051 | 99.55 | | ^3A1 | 3 | 0.4756710 | 12.94367 | 104397.709 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2526704 | 6.87551 | 55454.752 | 97.03 | | ^1B1 | 2 | 0.3817437 | 10.38777 | 83783.053 | 97.00 | | ^1B1 | 3 | 0.5735368 | 15.60673 | 125876.773 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1483201 | 4.03599 | 32552.493 | 99.70 | | ^3B1 | 2 | 0.3620863 | 9.85287 | 79468.758 | 99.37 | | ^3B1 | 3 | 0.5645302 | 15.36165 | 123900.055 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2526704 | 6.87551 | 55454.752 | 97.03 | | ^1B2 | 2 | 0.3817437 | 10.38777 | 83783.053 | 97.00 | | ^1B2 | 3 | 0.5735368 | 15.60673 | 125876.773 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1483201 | 4.03599 | 32552.493 | 99.70 | | ^3B2 | 2 | 0.3620863 | 9.85287 | 79468.758 | 99.37 | | ^3B2 | 3 | 0.5645302 | 15.36165 | 123900.055 | 99.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4991024 | 13.58127 | 109540.312 | 95.63 | | ^1A2 | 2 | 0.5352522 | 14.56495 | 117474.275 | 94.87 | | ^1A2 | 3 | 0.5364468 | 14.59746 | 117736.470 | 94.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4860041 | 13.22485 | 106665.577 | 99.42 | | ^3A2 | 2 | 0.5247740 | 14.27983 | 115174.587 | 98.46 | | ^3A2 | 3 | 0.5345053 | 14.54463 | 117310.354 | 98.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1778788391 2 ^1A1 -124.1372884746 3 ^1A1 -123.9778410491 1 ^3A1 -124.2095165079 2 ^3A1 -124.1693415655 3 ^3A1 -124.0157308372 1 ^1B1 -124.2387313603 2 ^1B1 -124.1096581222 3 ^1B1 -123.9178650213 1 ^3B1 -124.3430817293 2 ^3B1 -124.1293154967 3 ^3B1 -123.9268716087 1 ^1B2 -124.2387313603 2 ^1B2 -124.1096581222 3 ^1B2 -123.9178650213 1 ^3B2 -124.3430817293 2 ^3B2 -124.1293154967 3 ^3B2 -123.9268716087 1 ^1A2 -123.9922994116 2 ^1A2 -123.9561496203 3 ^1A2 -123.9549549712 1 ^3A2 -124.0053976685 2 ^3A2 -123.9666277677 3 ^3A2 -123.9568964951 Total SCF energy: -124.1404192292 Total RSTAR energy: -124.4914018036 Total CCSD energy: -124.4968281445 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3149063 | 8.56904 | 69113.951 | 95.40 | | ^1A1 | 2 | 0.3528277 | 9.60093 | 77436.725 | 94.68 | | ^1A1 | 3 | 0.5071834 | 13.80116 | 111313.886 | 77.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2857180 | 7.77478 | 62707.850 | 99.09 | | ^3A1 | 2 | 0.3257790 | 8.86490 | 71500.228 | 99.17 | | ^3A1 | 3 | 0.4779195 | 13.00485 | 104891.209 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2523414 | 6.86656 | 55382.539 | 94.82 | | ^1B1 | 2 | 0.3819572 | 10.39358 | 83829.915 | 94.06 | | ^1B1 | 3 | 0.5623860 | 15.30330 | 123429.450 | 80.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1526354 | 4.15342 | 33499.594 | 99.48 | | ^3B1 | 2 | 0.3638368 | 9.90050 | 79852.957 | 98.87 | | ^3B1 | 3 | 0.5641786 | 15.35208 | 123822.888 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2523414 | 6.86656 | 55382.539 | 94.82 | | ^1B2 | 2 | 0.3819572 | 10.39358 | 83829.915 | 94.06 | | ^1B2 | 3 | 0.5623860 | 15.30330 | 123429.450 | 80.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1526354 | 4.15342 | 33499.594 | 99.48 | | ^3B2 | 2 | 0.3638368 | 9.90050 | 79852.957 | 98.87 | | ^3B2 | 3 | 0.5641786 | 15.35208 | 123822.888 | 98.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4475162 | 12.17754 | 98218.463 | 44.65 | | ^1A2 | 2 | 0.5308706 | 14.44573 | 116512.639 | 87.19 | | ^1A2 | 3 | 0.5392580 | 14.67396 | 118353.452 | 94.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4659018 | 12.67783 | 102253.616 | 32.18 | | ^3A2 | 2 | 0.4867031 | 13.24386 | 106818.979 | 98.84 | | ^3A2 | 3 | 0.5262460 | 14.31988 | 115497.651 | 98.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1819218121 2 ^1A1 -124.1440004632 3 ^1A1 -123.9896447559 1 ^3A1 -124.2111101533 2 ^3A1 -124.1710491330 3 ^3A1 -124.0189086257 1 ^1B1 -124.2444867271 2 ^1B1 -124.1148709430 3 ^1B1 -123.9344421851 1 ^3B1 -124.3441927612 2 ^3B1 -124.1329912979 3 ^3B1 -123.9326495518 1 ^1B2 -124.2444867271 2 ^1B2 -124.1148709430 3 ^1B2 -123.9344421851 1 ^3B2 -124.3441927612 2 ^3B2 -124.1329912979 3 ^3B2 -123.9326495518 1 ^1A2 -124.0493118970 2 ^1A2 -123.9659574967 3 ^1A2 -123.9575701324 1 ^3A2 -124.0309263851 2 ^3A2 -124.0101250606 3 ^3A2 -123.9705821191 Total SCF energy: -124.1404192292 Total RSTAR energy: -124.4968281445 Total CC3 energy: -124.5091053284 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3100795 | 8.43769 | 68054.579 | 94.54 | | ^1A1 | 2 | 0.3503193 | 9.53267 | 76886.209 | 93.88 | | ^1A1 | 3 | 0.4874646 | 13.26459 | 106986.113 | 35.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2817542 | 7.66692 | 61837.895 | 98.89 | | ^3A1 | 2 | 0.3241333 | 8.82011 | 71139.029 | 99.05 | | ^3A1 | 3 | 0.4740333 | 12.89910 | 104038.273 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2503633 | 6.81273 | 54948.388 | 94.16 | | ^1B1 | 2 | 0.3792206 | 10.31912 | 83229.310 | 93.09 | | ^1B1 | 3 | 0.5506156 | 14.98301 | 120846.146 | 61.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1529508 | 4.16200 | 33568.819 | 99.40 | | ^3B1 | 2 | 0.3610767 | 9.82540 | 79247.175 | 98.67 | | ^3B1 | 3 | 0.5591114 | 15.21420 | 122710.766 | 93.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2503633 | 6.81273 | 54948.388 | 94.16 | | ^1B2 | 2 | 0.3792206 | 10.31912 | 83229.310 | 93.09 | | ^1B2 | 3 | 0.5506156 | 14.98301 | 120846.146 | 61.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1529508 | 4.16200 | 33568.819 | 99.40 | | ^3B2 | 2 | 0.3610767 | 9.82540 | 79247.175 | 98.67 | | ^3B2 | 3 | 0.5591114 | 15.21420 | 122710.766 | 93.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4250236 | 11.56548 | 93281.894 | 30.33 | | ^1A2 | 2 | 0.5248611 | 14.28220 | 115193.687 | 85.28 | | ^1A2 | 3 | 0.5344557 | 14.54328 | 117299.456 | 91.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4314081 | 11.73921 | 94683.139 | 17.23 | | ^3A2 | 2 | 0.4840572 | 13.17187 | 106238.266 | 98.58 | | ^3A2 | 3 | 0.5231347 | 14.23522 | 114814.785 | 97.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1990258461 2 ^1A1 -124.1587859815 3 ^1A1 -124.0216407249 1 ^3A1 -124.2273511470 2 ^3A1 -124.1849720612 3 ^3A1 -124.0350720731 1 ^1B1 -124.2587420504 2 ^1B1 -124.1298846868 3 ^1B1 -123.9584897670 1 ^3B1 -124.3561545345 2 ^3B1 -124.1480286263 3 ^3B1 -123.9499939320 1 ^1B2 -124.2587420504 2 ^1B2 -124.1298846868 3 ^1B2 -123.9584897670 1 ^3B2 -124.3561545345 2 ^3B2 -124.1480286263 3 ^3B2 -123.9499939320 1 ^1A2 -124.0840817417 2 ^1A2 -123.9842442683 3 ^1A2 -123.9746496770 1 ^3A2 -124.0776971995 2 ^3A2 -124.0250481651 3 ^3A2 -123.9859706718 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 38724.276 9758.886 Date and time (Linux) : Wed Jan 22 15:24:56 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 45 minutes 31 seconds Total wall time used in DALTON: 2 hours 42 minutes 41 seconds Date and time (Linux) : Wed Jan 22 15:24:56 2020 Host name : nazare034.cluster