************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 11:24:21 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.47694734 Isotope 1 5 : 0.00000000 0.00000000 -0.82305266 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8230526603 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.298627 0.000000 1.000000 0.000000 IC 3.298627 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 153208.92 MHz ( 5.110499 cm-1) @ Nuclear repulsion energy : 34.615384615385 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 0.17726276 0.45055695 1.50289623 Time used in DERHAM is 0.14 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 4.67 seconds Total CPU time used in HERMIT: 5.02 seconds Total wall time used in HERMIT: 1.27 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 -26.393356 -7.861911 -1.777043 -0.734880 -0.313903 -0.104006 Huckel EWMO eigenvalues for symmetry : 2 -0.848259 -0.191641 Huckel EWMO eigenvalues for symmetry : 3 -0.848259 -0.191641 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 11:24:23 2020 Host name : nazare089.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 1.23 seconds WALL time used in FORMSUP is 0.64 seconds @ 1 -121.695037791 5.84D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.959312 @ MULPOP B -0.81; F 0.81; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -122.522180231 1.71D+00 -8.27D-01 5 1 1 0 Virial theorem: -V/T = 1.923148 @ MULPOP B -0.36; F 0.36; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -122.594741668 3.54D-01 -7.26D-02 5 1 1 0 Virial theorem: -V/T = 1.945190 @ MULPOP B -0.31; F 0.31; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -122.601252013 8.77D-02 -6.51D-03 5 1 1 0 Virial theorem: -V/T = 1.941997 @ MULPOP B -0.21; F 0.21; ----------------------------------------------------------------------------- @ 5 -122.601930050 1.94D-02 -6.78D-04 5 1 1 0 Virial theorem: -V/T = 1.942491 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 6 -122.601997972 4.59D-03 -6.79D-05 5 1 1 0 Virial theorem: -V/T = 1.942451 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 7 -122.602001637 7.82D-04 -3.66D-06 5 1 1 0 Virial theorem: -V/T = 1.942473 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 8 -122.602001750 1.04D-04 -1.13D-07 5 1 1 0 Virial theorem: -V/T = 1.942469 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 9 -122.602001752 1.20D-05 -1.52D-09 5 1 1 0 Virial theorem: -V/T = 1.942469 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 10 -122.602001752 1.29D-06 -1.49D-11 5 1 1 0 Virial theorem: -V/T = 1.942469 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 11 -122.602001752 3.13D-07 -5.68D-14 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -122.602001751902 3.13D-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 -26.48617666 -7.73765879 -1.92798465 -0.98035100 -0.34822793 0.09678770 0.17102030 0.35390455 0.37876446 0.45443702 0.57553084 0.65312657 0.94914625 1.03761183 1.19331259 1.21180039 1.33656072 1.39457910 1.68914863 2.04409007 2.13678202 2.41140986 2.42178781 2.87183719 2.93809039 2 B1 -1.09399179 0.11400540 0.33519135 0.43019914 0.65439177 0.87574241 1.23193835 1.24616829 1.44042941 1.71326198 2.17331146 2.66879119 3.34467802 3.50153039 3.87382099 3.94140760 4.05068585 4.68210517 5.22569340 5.42099924 6.20445115 3 B2 -1.09399179 0.11400540 0.33519135 0.43019914 0.65439177 0.87574241 1.23193835 1.24616829 1.44042941 1.71326198 2.17331146 2.66879119 3.34467802 3.50153039 3.87382099 3.94140760 4.05068585 4.68210517 5.22569340 5.42099924 6.20445115 4 A2 0.37876446 1.03761183 1.19331259 2.13678202 2.41140986 3.42496950 3.67953684 4.15025406 5.02260698 5.62258351 7.30292868 11.80756687 12.64493736 15.18800426 16.25248824 31.54977854 E(LUMO) : 0.09678770 au (symmetry 1) - E(HOMO) : -0.34822793 au (symmetry 1) ------------------------------------------ gap : 0.44501563 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.635 0.988 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -122.602001751902 @ Nuclear repulsion: 34.615384615385 @ Electronic energy: -157.217386367287 @ Final gradient norm: 0.000000313285 Date and time (Linux) : Wed Jan 22 11:24:24 2020 Host name : nazare089.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 0.0007 0.9844 0.0685 0.0349 -0.0041 -0.1052 0.0859 2 B :s 0.0020 0.0087 -0.7446 -0.6562 -0.6657 -0.5914 0.6284 3 B :s -0.0088 0.0150 0.2332 -0.1347 0.1505 -2.9499 3.2493 4 B :s -0.0001 -0.0091 0.4415 0.4596 -0.0423 3.9169 -6.7703 5 B :s -0.0006 -0.0026 0.2176 0.2217 -0.3731 6.0784 -6.1498 6 B :pz 0.0021 0.2073 -0.8915 -1.0793 0.7158 0.2008 -0.2514 7 B :pz -0.0062 -0.1131 0.3145 0.1216 -0.0727 0.8827 0.2448 8 B :pz -0.0013 -0.0998 0.4439 0.5122 -0.1874 -2.1229 -3.0110 9 B :pz -0.0005 -0.0531 0.2263 0.2802 -0.1018 1.0159 1.5249 10 B :dxx 0.0002 0.0001 0.0027 0.0055 -0.0069 0.1429 -0.1324 11 B :dyy 0.0002 0.0001 0.0027 0.0055 -0.0069 0.1429 -0.1324 12 B :dzz -0.0001 0.0129 -0.0271 -0.0426 0.0061 0.1592 -0.1178 13 B :dxx 0.0001 -0.0049 -0.0044 -0.0075 0.0355 -1.1682 1.3642 14 B :dyy 0.0001 -0.0049 -0.0044 -0.0075 0.0355 -1.1682 1.3642 15 B :dzz 0.0001 -0.0314 -0.0008 -0.0091 0.0557 -0.9700 1.2381 16 B :dxx -0.0000 -0.0002 -0.0008 -0.0056 0.0199 -1.1815 1.3499 17 B :dyy -0.0000 -0.0002 -0.0008 -0.0056 0.0199 -1.1815 1.3499 18 B :dzz 0.0000 -0.0006 -0.0037 -0.0110 0.0496 -1.1698 1.3649 19 B :fxxz 0.0002 0.0070 -0.0096 -0.0062 0.0047 0.0002 0.0267 20 B :fyyz 0.0002 0.0070 -0.0096 -0.0062 0.0047 0.0002 0.0267 21 B :fzzz 0.0002 0.0086 -0.0161 -0.0149 0.0067 0.0107 0.0340 22 B :fxxz 0.0002 -0.0013 -0.0054 -0.0057 0.0095 0.2171 0.2309 23 B :fyyz 0.0002 -0.0013 -0.0054 -0.0057 0.0095 0.2171 0.2309 24 B :fzzz 0.0001 -0.0030 -0.0066 -0.0071 0.0120 0.2448 0.2551 25 B :g500 0.0000 -0.0002 -0.0000 0.0006 -0.0018 0.0483 -0.0532 26 B :g500 0.0001 -0.0003 -0.0000 0.0013 -0.0036 0.0967 -0.1064 27 B :g500 -0.0000 0.0023 -0.0009 -0.0032 -0.0033 0.0899 -0.0959 28 B :g500 0.0000 -0.0002 -0.0000 0.0006 -0.0018 0.0483 -0.0532 29 B :g500 -0.0000 0.0023 -0.0009 -0.0032 -0.0033 0.0899 -0.0959 30 B :g500 -0.0001 0.0023 -0.0017 -0.0042 -0.0012 0.0436 -0.0403 31 F :s 1.0020 -0.0054 0.0076 -0.0052 0.0011 0.0080 0.0055 32 F :s 0.0134 0.0741 -0.9945 0.0980 0.1777 -0.0564 -0.0709 33 F :s 0.0012 0.0071 0.0012 0.0046 0.0193 -0.1099 -0.1789 34 F :s 0.0037 -0.0851 0.0557 0.3756 -0.0223 -0.5128 -0.0631 35 F :s -0.0070 0.0307 0.1363 0.1453 -0.2194 0.1166 2.7427 36 F :pz -0.0106 -0.0716 0.2465 1.0856 -0.0251 -0.1300 -0.0231 37 F :pz 0.0047 0.0058 -0.0200 0.0237 0.0007 0.0089 0.0632 38 F :pz -0.0015 0.0634 0.0306 -0.3462 0.0399 0.1828 -0.4613 39 F :pz 0.0029 0.0108 -0.0467 -0.1033 0.0931 -0.0390 -0.7201 45 F :dzz -0.0010 0.0171 -0.0205 -0.0273 0.0155 -0.0067 -0.0268 46 F :dxx 0.0006 0.0019 -0.0114 0.0228 0.0093 -0.1108 -0.1557 47 F :dyy 0.0006 0.0019 -0.0114 0.0228 0.0093 -0.1108 -0.1557 48 F :dzz 0.0012 -0.0034 -0.0293 0.0380 0.0161 -0.1080 -0.0471 52 F :fxxz 0.0003 -0.0005 -0.0057 0.0157 0.0017 -0.0032 0.0293 53 F :fyyz 0.0003 -0.0005 -0.0057 0.0157 0.0017 -0.0032 0.0293 54 F :fzzz 0.0003 -0.0020 -0.0017 0.0193 -0.0016 -0.0061 0.0127 Orbital 8 9 10 11 12 13 14 1 B :s 0.0314 0.0000 -0.2223 -0.1643 0.2466 0.2139 -0.0000 2 B :s -0.1074 0.0000 -0.7840 -0.3571 1.1897 1.4665 -0.0000 3 B :s -1.7924 0.0000 -7.6737 -7.3817 10.6050 2.2607 -0.0000 4 B :s -19.6466 -0.0000 2.9805 23.8710 15.5439 -39.0558 0.0000 5 B :s -2.9482 -0.0000 7.6434 7.1662 0.2261 -4.8452 0.0000 6 B :pz 0.0286 0.0000 -0.2270 -0.5829 0.3041 0.0536 -0.0000 7 B :pz -6.1071 0.0000 0.3253 0.0954 7.7119 -10.4924 -0.0000 8 B :pz 2.5391 -0.0000 -7.4751 8.9519 -9.8584 8.2910 0.0000 9 B :pz -0.3161 0.0000 1.1390 -1.1541 -0.4342 -0.6892 -0.0000 10 B :dxx -0.0457 0.1367 0.3225 0.3086 -0.2308 -0.3251 -0.2910 11 B :dyy -0.0457 -0.1367 0.3225 0.3086 -0.2308 -0.3251 0.2910 12 B :dzz -0.1882 0.0000 0.2763 0.2574 -0.5303 -0.3366 -0.0000 13 B :dxx 1.0872 -0.7579 -2.3843 -3.1974 0.9425 3.1675 2.1522 14 B :dyy 1.0872 0.7579 -2.3843 -3.1974 0.9425 3.1675 -2.1522 15 B :dzz -0.4694 -0.0000 -2.4455 -2.7220 3.3976 0.1167 0.0000 16 B :dxx 1.6294 0.6626 -1.7297 -2.5552 -0.2299 2.4070 -0.5246 17 B :dyy 1.6294 -0.6626 -1.7297 -2.5552 -0.2299 2.4070 0.5246 18 B :dzz 0.2629 0.0000 -2.8019 -2.1397 -2.2816 1.4553 -0.0000 19 B :fxxz 0.0542 0.0038 0.0304 -0.0792 0.0094 0.0335 0.0050 20 B :fyyz 0.0542 -0.0038 0.0304 -0.0792 0.0094 0.0335 -0.0050 21 B :fzzz -0.0184 -0.0000 0.0174 -0.0860 -0.0398 -0.0719 0.0000 22 B :fxxz -1.0024 0.0287 0.3675 -0.4955 1.9215 -2.2682 0.2587 23 B :fyyz -1.0024 -0.0287 0.3675 -0.4955 1.9215 -2.2682 -0.2587 24 B :fzzz -1.2113 0.0000 0.3136 -0.5177 1.6690 -2.5925 -0.0000 25 B :g500 -0.0360 0.0636 0.1018 0.1242 -0.0389 -0.1296 -0.1620 26 B :g500 -0.0719 -0.0000 0.2036 0.2484 -0.0778 -0.2591 0.0000 27 B :g500 -0.0249 0.0683 0.1987 0.2127 -0.2350 -0.1268 -0.1356 28 B :g500 -0.0360 -0.0636 0.1018 0.1242 -0.0389 -0.1296 0.1620 29 B :g500 -0.0249 -0.0683 0.1987 0.2127 -0.2350 -0.1268 0.1356 30 B :g500 -0.0023 0.0000 0.0907 0.0875 -0.2346 -0.0181 -0.0000 31 F :s 0.0281 0.0000 0.0478 -0.0329 -0.0012 0.0285 -0.0000 32 F :s 0.0613 0.0000 0.3900 -0.3138 -0.0504 0.2308 -0.0000 33 F :s -0.3647 0.0000 -0.5811 0.5703 0.3154 -0.2392 -0.0000 34 F :s 1.7412 -0.0000 -0.7071 0.4734 -0.2392 1.9716 0.0000 35 F :s 21.5761 0.0000 12.5330 -12.8813 -25.3080 32.8696 -0.0000 36 F :pz 0.1811 -0.0000 0.2170 0.0228 -0.1258 -0.1868 0.0000 37 F :pz 0.0263 -0.0000 0.0749 -0.1483 -0.0049 -0.0603 0.0000 38 F :pz -2.0590 0.0000 -0.5937 1.2588 1.9271 -2.4226 -0.0000 39 F :pz -3.9609 -0.0000 -1.0732 1.9457 11.9239 -5.4472 0.0000 40 F :dxx -0.0117 0.0013 -0.0160 0.0149 0.0038 -0.0110 0.0067 41 F :dyy -0.0117 -0.0013 -0.0160 0.0149 0.0038 -0.0110 -0.0067 42 F :dzz -0.0079 -0.0000 -0.0168 0.0029 -0.0057 -0.0050 0.0000 43 F :dxx -0.0248 0.0042 -0.0406 0.0421 0.0094 -0.0225 0.0084 44 F :dyy -0.0248 -0.0042 -0.0406 0.0421 0.0094 -0.0225 -0.0084 45 F :dzz -0.0211 -0.0000 -0.0417 0.0421 0.0740 0.0150 0.0000 46 F :dxx -0.4215 -0.0064 -0.6288 0.6031 0.4141 -0.4660 -0.0614 47 F :dyy -0.4215 0.0064 -0.6288 0.6031 0.4141 -0.4660 0.0614 48 F :dzz -0.1938 -0.0000 -0.5708 0.3342 -0.4199 -0.2301 0.0000 52 F :fxxz 0.0671 0.0041 0.0426 -0.0865 0.0076 0.0622 0.0103 53 F :fyyz 0.0671 -0.0041 0.0426 -0.0865 0.0076 0.0622 -0.0103 54 F :fzzz 0.0640 -0.0000 0.0372 -0.0427 0.0416 0.0751 0.0000 56 F :g500 -0.0109 0.0000 -0.0119 0.0128 0.0073 -0.0101 -0.0000 57 F :g500 -0.0039 0.0002 -0.0128 0.0076 -0.0010 -0.0007 0.0021 59 F :g500 -0.0039 -0.0002 -0.0128 0.0076 -0.0010 -0.0007 -0.0021 Orbital 15 10 B :dxx 0.2184 11 B :dyy -0.2184 13 B :dxx -1.0626 14 B :dyy 1.0626 16 B :dxx 0.2445 17 B :dyy -0.2445 19 B :fxxz 0.0263 20 B :fyyz -0.0263 22 B :fxxz 0.5940 23 B :fyyz -0.5940 25 B :g500 0.0890 27 B :g500 0.1634 28 B :g500 -0.0890 29 B :g500 -0.1634 46 F :dxx -0.3207 47 F :dyy 0.3207 52 F :fxxz 0.0528 53 F :fyyz -0.0528 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.8029 -0.0778 -0.3837 0.2273 -0.9392 -0.9588 0.0000 2 B :px 0.1401 -0.6072 1.2502 0.4532 -3.1571 -0.2821 -0.0000 3 B :px 0.4200 2.5107 -2.8787 -8.2788 1.6092 11.0162 -0.0000 4 B :px 0.1991 -1.5313 0.9480 1.2457 -0.5517 -0.5248 -0.0000 5 B :dxz -0.0462 0.0046 0.2956 -0.3437 -0.2171 -0.1806 -0.0000 6 B :dxz -0.0494 0.0007 -0.7872 0.6958 -1.5717 3.5497 0.0000 7 B :dxz -0.0010 -0.0745 1.1103 -1.6486 -2.1762 1.1861 0.0000 8 B :fxxx -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 0.0263 9 B :fxyy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 -0.0790 10 B :fxzz -0.0237 -0.0141 0.0615 -0.0170 -0.1280 0.0218 -0.0000 11 B :fxxx -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 -0.2179 12 B :fxyy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 0.6536 13 B :fxzz -0.0205 -0.2819 0.4603 0.4850 -1.0666 -0.4610 0.0000 14 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 -0.0054 15 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 0.0163 16 B :g500 -0.0039 -0.0035 0.1180 -0.1271 -0.0200 -0.1842 -0.0000 17 F :px -0.9283 0.1780 0.1931 0.3387 0.0683 0.4038 0.0000 18 F :px -0.0060 -0.0317 0.0850 0.0163 -0.1165 -0.1249 -0.0000 19 F :px 0.1371 0.1694 -0.8232 0.6639 1.7651 -0.1783 0.0000 20 F :px 0.1202 0.1313 -0.5987 2.0387 5.8881 -5.6127 -0.0000 21 F :dxz 0.0065 -0.0008 0.0073 -0.0077 -0.0066 0.0162 -0.0000 22 F :dxz 0.0319 -0.0027 0.0030 0.0005 0.0570 -0.0293 -0.0000 23 F :dxz 0.0071 -0.0155 0.2559 -0.3867 -0.7019 0.6310 0.0000 27 F :fxxx -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 0.0016 28 F :fxyy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 -0.0047 29 F :fxzz -0.0121 -0.0140 0.0210 0.0461 0.0223 -0.1371 -0.0000 32 F :g500 0.0017 -0.0001 0.0042 -0.0091 -0.0128 0.0122 0.0000 Orbital 8 9 10 11 1 B :px 0.0792 -0.9460 0.5804 -0.0766 2 B :px -2.4851 4.7134 3.1332 -3.3126 3 B :px -6.6412 -5.9471 4.7586 -7.6977 4 B :px 0.3813 1.1278 -0.3772 0.3382 5 B :dxz -1.3872 -0.0328 -0.4092 -0.3558 6 B :dxz 3.0553 3.7413 7.5630 -2.6221 7 B :dxz -1.8934 1.2326 0.8093 -0.8518 8 B :fxxx 0.1342 0.0351 -0.0687 0.2135 9 B :fxyy 0.1342 0.0351 -0.0687 0.2135 10 B :fxzz -0.2003 0.2264 0.1862 -0.0353 11 B :fxxx 0.7311 1.1868 -0.4876 0.7841 12 B :fxyy 0.7311 1.1868 -0.4876 0.7841 13 B :fxzz -0.3217 2.5054 1.4359 0.6588 14 B :g500 -0.4047 -0.1368 -0.4013 0.1335 15 B :g500 -0.4047 -0.1368 -0.4013 0.1335 16 B :g500 -0.5221 -0.0303 -0.2555 0.1426 17 F :px -0.3152 -0.1419 -0.5333 0.4466 18 F :px -0.3634 1.0626 1.6718 1.0946 19 F :px 4.1715 -6.2700 -9.7578 -2.4619 20 F :px 3.7091 -4.6414 -4.4162 4.4272 21 F :dxz -0.0241 0.0284 0.0185 -0.0504 22 F :dxz 0.0410 0.0127 -0.0844 0.0127 23 F :dxz -1.3967 0.9506 0.5323 -2.5068 24 F :fxxx -0.0021 0.0100 0.0144 0.0171 25 F :fxyy -0.0021 0.0100 0.0144 0.0171 26 F :fxzz 0.0010 0.0042 0.0155 0.0095 27 F :fxxx -0.1466 0.4265 0.6801 0.4255 28 F :fxyy -0.1466 0.4265 0.6801 0.4255 29 F :fxzz -0.0276 0.3825 0.6116 0.7095 30 F :g500 -0.0153 0.0105 0.0288 -0.0109 31 F :g500 -0.0153 0.0105 0.0288 -0.0109 32 F :g500 -0.0293 0.0124 0.0268 -0.0373 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.8029 -0.0778 -0.3837 0.2273 -0.9392 -0.9588 -0.0000 2 B :py 0.1401 -0.6072 1.2502 0.4532 -3.1571 -0.2821 0.0000 3 B :py 0.4200 2.5107 -2.8787 -8.2788 1.6092 11.0162 0.0000 4 B :py 0.1991 -1.5313 0.9480 1.2457 -0.5517 -0.5248 0.0000 5 B :dyz -0.0462 0.0046 0.2956 -0.3437 -0.2171 -0.1806 -0.0000 6 B :dyz -0.0494 0.0007 -0.7872 0.6958 -1.5717 3.5497 -0.0000 7 B :dyz -0.0010 -0.0745 1.1103 -1.6486 -2.1762 1.1861 0.0000 8 B :fxxy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 -0.0790 9 B :fyyy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 0.0263 10 B :fyzz -0.0237 -0.0141 0.0615 -0.0170 -0.1280 0.0218 -0.0000 11 B :fxxy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 0.6536 12 B :fyyy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 -0.2179 13 B :fyzz -0.0205 -0.2819 0.4603 0.4850 -1.0666 -0.4610 -0.0000 14 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 0.0163 15 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 -0.0054 16 B :g500 -0.0039 -0.0035 0.1180 -0.1271 -0.0200 -0.1842 -0.0000 17 F :py -0.9283 0.1780 0.1931 0.3387 0.0683 0.4038 0.0000 18 F :py -0.0060 -0.0317 0.0850 0.0163 -0.1165 -0.1249 -0.0000 19 F :py 0.1371 0.1694 -0.8232 0.6639 1.7651 -0.1783 0.0000 20 F :py 0.1202 0.1313 -0.5987 2.0387 5.8881 -5.6127 -0.0000 21 F :dyz 0.0065 -0.0008 0.0073 -0.0077 -0.0066 0.0162 -0.0000 22 F :dyz 0.0319 -0.0027 0.0030 0.0005 0.0570 -0.0293 -0.0000 23 F :dyz 0.0071 -0.0155 0.2559 -0.3867 -0.7019 0.6310 0.0000 27 F :fxxy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 -0.0047 28 F :fyyy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 0.0016 29 F :fyzz -0.0121 -0.0140 0.0210 0.0461 0.0223 -0.1371 -0.0000 32 F :g500 0.0017 -0.0001 0.0042 -0.0091 -0.0128 0.0122 0.0000 Orbital 8 9 10 11 1 B :py 0.0792 -0.9460 0.5804 -0.0766 2 B :py -2.4851 4.7134 3.1332 -3.3126 3 B :py -6.6412 -5.9471 4.7586 -7.6977 4 B :py 0.3813 1.1278 -0.3772 0.3382 5 B :dyz -1.3872 -0.0328 -0.4092 -0.3558 6 B :dyz 3.0553 3.7413 7.5630 -2.6221 7 B :dyz -1.8934 1.2326 0.8093 -0.8518 8 B :fxxy 0.1342 0.0351 -0.0687 0.2135 9 B :fyyy 0.1342 0.0351 -0.0687 0.2135 10 B :fyzz -0.2003 0.2264 0.1862 -0.0353 11 B :fxxy 0.7311 1.1868 -0.4876 0.7841 12 B :fyyy 0.7311 1.1868 -0.4876 0.7841 13 B :fyzz -0.3217 2.5054 1.4359 0.6588 14 B :g500 -0.4047 -0.1368 -0.4013 0.1335 15 B :g500 -0.4047 -0.1368 -0.4013 0.1335 16 B :g500 -0.5221 -0.0303 -0.2555 0.1426 17 F :py -0.3152 -0.1419 -0.5333 0.4466 18 F :py -0.3634 1.0626 1.6718 1.0946 19 F :py 4.1715 -6.2700 -9.7578 -2.4619 20 F :py 3.7091 -4.6414 -4.4162 4.4272 21 F :dyz -0.0241 0.0284 0.0185 -0.0504 22 F :dyz 0.0410 0.0127 -0.0844 0.0127 23 F :dyz -1.3967 0.9506 0.5323 -2.5068 24 F :fxxy -0.0021 0.0100 0.0144 0.0171 25 F :fyyy -0.0021 0.0100 0.0144 0.0171 26 F :fyzz 0.0010 0.0042 0.0155 0.0095 27 F :fxxy -0.1466 0.4265 0.6801 0.4255 28 F :fyyy -0.1466 0.4265 0.6801 0.4255 29 F :fyzz -0.0276 0.3825 0.6116 0.7095 30 F :g500 -0.0153 0.0105 0.0288 -0.0109 31 F :g500 -0.0153 0.0105 0.0288 -0.0109 32 F :g500 -0.0293 0.0124 0.0268 -0.0373 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2734 -0.5820 -0.4368 -0.2140 -1.6742 -0.0000 -0.4200 2 B :dxy -1.5158 4.3044 2.1252 3.6269 6.0772 0.0000 0.1063 3 B :dxy 1.3251 -1.0492 -0.4889 -0.3713 -0.7863 -0.0000 -0.0512 4 B :fxyz 0.0077 0.0100 -0.0526 0.4476 -0.3281 0.0000 0.0354 5 B :fxyz 0.0575 0.5173 -1.1879 1.1401 -0.4246 0.0000 -0.8050 6 B :g500 0.1273 -0.3240 -0.1781 -0.2324 -0.6889 -0.2891 0.0252 7 B :g500 0.1273 -0.3240 -0.1781 -0.2324 -0.6889 0.2891 0.0252 8 B :g500 0.1366 -0.2712 -0.3269 0.0627 -0.8437 -0.0000 -0.9894 9 F :dxy 0.0026 0.0135 -0.0045 -0.0211 -0.0040 -0.0000 0.0379 10 F :dxy 0.0083 0.0168 0.0035 -0.0899 -0.0213 0.0000 -0.0897 11 F :dxy -0.0129 -0.1228 0.6413 -2.6835 1.2201 -0.0000 1.5319 12 F :fxyz -0.0020 -0.0039 0.0114 -0.0215 0.0215 0.0000 0.0209 13 F :fxyz 0.0082 0.0206 -0.1057 0.3190 -0.1630 0.0000 -0.3579 14 F :g500 -0.0002 0.0032 -0.0024 0.0132 -0.0040 0.0027 0.0357 15 F :g500 -0.0002 0.0032 -0.0024 0.0132 -0.0040 -0.0027 0.0357 16 F :g500 0.0004 0.0043 -0.0013 -0.0147 0.0073 -0.0000 0.0366 Orbital 8 9 10 1 B :dxy 0.4338 0.0172 -0.6322 2 B :dxy 2.0089 5.3280 -0.9628 3 B :dxy -0.1096 -0.5097 0.0344 4 B :fxyz 1.8213 -0.5345 -0.4065 5 B :fxyz 0.5964 -0.1077 -0.5126 6 B :g500 -0.1783 -0.6959 0.0090 7 B :g500 -0.1783 -0.6959 0.0090 8 B :g500 0.8028 -0.8661 0.0138 9 F :dxy 0.0038 0.0276 -0.1722 10 F :dxy 0.2384 -0.0442 -0.0112 11 F :dxy -2.9415 0.6928 1.8827 12 F :fxyz -0.0277 0.0147 0.0828 13 F :fxyz 0.5327 -0.3888 -1.2344 14 F :g500 -0.0122 0.0165 -0.1072 15 F :g500 -0.0122 0.0165 -0.1072 16 F :g500 -0.0758 0.0273 -0.0897 Total CPU time used in SIRIUS : 2.74 seconds Total wall time used in SIRIUS : 1.01 seconds Date and time (Linux) : Wed Jan 22 11:24:24 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4862 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7377 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 : -122.9325846558206905 Iter. 1: Coupled cluster CC2 energy : -122.9325615883797980 Iter. 2: Coupled cluster CC2 energy : -122.9340077259696216 Iter. 3: Coupled cluster CC2 energy : -122.9341372962551304 Iter. 4: Coupled cluster CC2 energy : -122.9340898156245885 Iter. 5: Coupled cluster CC2 energy : -122.9340871757549820 Iter. 6: Coupled cluster CC2 energy : -122.9340891926678410 Iter. 7: Coupled cluster CC2 energy : -122.9340890941440847 Iter. 8: Coupled cluster CC2 energy : -122.9340890498743164 Iter. 9: Coupled cluster CC2 energy : -122.9340890662684416 Iter. 10: Coupled cluster CC2 energy : -122.9340890688858536 CC2 energy converged to within 0.10D-07 is -122.934089068886 Final 2-norm of the CC vector function: 1.98899405D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.6020017519 Total MP2 energy: -122.9325846558 Total CC2 energy: -122.9340890689 +--------------------------------------------+ ! 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 0.2655559545 7.2261451071 2 0.3350718985 9.1177701683 3 0.4802497146 13.0682595011 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.668533114388183 @@ 1 2 -122.599017170376669 @@ 1 3 -122.453839354269846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4567 % Double Excitation Contribution : 2.5433 % ||T1||/||T2|| : 6.1903 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 | | 0.972611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076901 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.053663 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.050783 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6979 % Double Excitation Contribution : 2.3021 % ||T1||/||T2|| : 6.5144 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 | | 0.974529 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.058933 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.084518 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.037306 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4255 % Double Excitation Contribution : 2.5745 % ||T1||/||T2|| : 6.1516 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 | | 0.976915 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.040433 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.072356 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034528 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.036262 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.046039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197409 Printed all double excitations greater than 0.032091 -------------------------- 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 0.2446515783 6.6573080959 2 0.2999224956 8.1613062609 3 0.4431651878 12.0591381949 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.689437490542502 @@ 1 2 -122.634166573288738 @@ 1 3 -122.490923881042974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4923 % Double Excitation Contribution (+/-): 0.0833 % / 0.4244 % ||T1||/||T2|| : 13.9985 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 | | 0.957256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.027916 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024961 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.017980 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.014711 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5891 % Double Excitation Contribution (+/-): 0.0500 % / 0.3609 % ||T1||/||T2|| : 15.5685 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 | | 0.964893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.030615 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017238 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015117 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022843 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.013152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4823 % Double Excitation Contribution (+/-): 0.0732 % / 0.4445 % ||T1||/||T2|| : 13.8622 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 | | 0.961541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.035875 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.022249 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.014533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014390 ******************************************************************************* -------------------------- 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 0.2689237570 7.3177876737 2 0.4398255446 11.9682618785 3 0.5377423939 14.6327148851 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.665165311930693 @@ 2 2 -122.494263524321056 @@ 2 3 -122.396346675032007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6793 % Double Excitation Contribution : 3.3207 % ||T1||/||T2|| : 5.3958 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 | | 0.974080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085991 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.079824 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063000 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.042148 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7144 % Double Excitation Contribution : 2.2856 % ||T1||/||T2|| : 6.5386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.973350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.050344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5139 % Double Excitation Contribution : 3.4861 % ||T1||/||T2|| : 5.2617 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 | | 0.969833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073154 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.066657 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.049683 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.056049 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.049901 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.040269 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.042498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037342 ******************************************************************************* -------------------------- 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 0.2226104087 6.0575373609 2 0.3682667119 10.0210469905 3 0.5309213692 14.4471053630 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.711478660161447 @@ 2 2 -122.565822356941297 @@ 2 3 -122.403167699671030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6338 % Double Excitation Contribution (+/-): 0.0519 % / 0.3143 % ||T1||/||T2|| : 16.4948 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 | | 0.885928 | | 2 1 | 2 3 | 64 | | 0.423656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.020127 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.022788 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.014386 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015218 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.012445 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4987 % Double Excitation Contribution (+/-): 0.0695 % / 0.4319 % ||T1||/||T2|| : 14.0880 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 | | -0.434540 | | 2 1 | 2 3 | 64 | | 0.864955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018156 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.024862 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.020006 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4265 % Double Excitation Contribution (+/-): 0.0738 % / 0.4997 % ||T1||/||T2|| : 13.1671 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 | | 0.969913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.025767 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.030702 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018966 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016642 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015146 ******************************************************************************* -------------------------- 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 0.2689237570 7.3177876737 2 0.4398255446 11.9682618785 3 0.5377423939 14.6327148851 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.665165311930664 @@ 3 2 -122.494263524320957 @@ 3 3 -122.396346675032660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6793 % Double Excitation Contribution : 3.3207 % ||T1||/||T2|| : 5.3958 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 | | 0.974080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085991 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.079824 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063000 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.042148 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196651 Printed all double excitations greater than 0.036445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7144 % Double Excitation Contribution : 2.2856 % ||T1||/||T2|| : 6.5386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.973350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.050344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5139 % Double Excitation Contribution : 3.4861 % ||T1||/||T2|| : 5.2617 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 | | 0.969833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073154 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.066657 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.049683 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.056049 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.049901 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.040269 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.042498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037342 ******************************************************************************* -------------------------- 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 0.2226104087 6.0575373609 2 0.3682667119 10.0210469905 3 0.5309213692 14.4471053630 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.711478660161433 @@ 3 2 -122.565822356941197 @@ 3 3 -122.403167699671698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6338 % Double Excitation Contribution (+/-): 0.0519 % / 0.3143 % ||T1||/||T2|| : 16.4948 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 | | 0.885928 | | 3 1 | 2 3 | 64 | | 0.423656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.020127 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.022788 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.014386 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015218 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.012445 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4987 % Double Excitation Contribution (+/-): 0.0695 % / 0.4319 % ||T1||/||T2|| : 14.0880 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 | | -0.434540 | | 3 1 | 2 3 | 64 | | 0.864955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018156 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.024862 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.020006 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4265 % Double Excitation Contribution (+/-): 0.0738 % / 0.4997 % ||T1||/||T2|| : 13.1671 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 | | 0.969913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.025767 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.030702 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018966 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016642 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015146 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4711224436 12.8198938238 2 0.8871015692 24.1392616324 3 0.8915251316 24.2596328876 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.462966625248043 @@ 4 2 -122.046987499699966 @@ 4 3 -122.042563937330627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3124 % Double Excitation Contribution : 3.6876 % ||T1||/||T2|| : 5.1106 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 | | 0.978451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.073543 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.042395 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.042395 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.042675 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.067769 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.053728 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.064082 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.042541 | | 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.040001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196278 Printed all double excitations greater than 0.038406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9924 % Double Excitation Contribution : 12.0076 % ||T1||/||T2|| : 2.7070 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 | | -0.618144 | | 3 2 | 1 1 | 49 | | -0.618140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.275400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.187609 Printed all double excitations greater than 0.069304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5557 % Double Excitation Contribution : 4.4443 % ||T1||/||T2|| : 4.6369 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 | | -0.640448 | | 3 2 | 1 1 | 49 | | 0.640418 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.039254 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.011525 | | 3 2 1 1 | 4 1 3 3 | 66 63 | 10234 | 0.008991 | | 3 2 1 1 | 5 1 3 3 | 67 63 | 10235 | 0.009789 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.039265 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.011503 | | 3 2 1 1 | 1 4 3 3 | 63 66 | 10723 | -0.008995 | | 3 2 1 1 | 1 5 3 3 | 63 67 | 10887 | -0.009779 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.009984 | | 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | 0.009972 | | 4 2 2 1 | 1 1 1 3 | 94 63 | 10262 | 0.009180 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.015996 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014052 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.009984 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.009972 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.015995 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.014052 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.015995 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.014053 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009984 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.009973 | | 3 1 1 2 | 1 17 3 1 | 63 110 | 17939 | -0.009181 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.015994 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014054 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.009984 | | 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | 0.009973 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010844 | | 4 1 1 1 | 14 45 1 2 | 14 100 | 37800 | -0.008536 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.010222 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.009866 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.038876 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.009860 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.037646 | | 4 1 1 1 | 1 46 2 2 | 17 101 | 37913 | -0.009848 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.017484 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.008550 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010844 | | 4 1 1 1 | 11 54 1 3 | 11 164 | 44837 | 0.008536 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.010223 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.009868 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.038874 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.009858 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.037648 | | 4 1 1 1 | 14 55 1 3 | 14 165 | 44950 | 0.009849 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.017485 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.009859 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.020925 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015927 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.022997 | | 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.012602 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.018450 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | 0.015259 | | 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | -0.015315 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.026782 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.019518 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.036201 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.026503 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | 0.016381 | | 3 1 2 1 | 22 46 1 2 | 70 101 | 37966 | 0.009066 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.015220 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.020927 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015928 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.022998 | | 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.012603 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.018451 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | -0.015260 | | 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | 0.015315 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.026785 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.017870 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.032793 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.023107 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | -0.015524 | | 3 1 2 1 | 19 55 1 3 | 67 165 | 45003 | -0.008476 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.012762 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.009859 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.026782 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.017870 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.032792 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.023106 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | 0.015523 | | 2 1 3 1 | 22 46 1 2 | 101 101 | 37997 | 0.008476 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.012762 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.026785 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.019518 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.036202 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.026505 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | -0.016382 | | 2 1 3 1 | 19 55 1 3 | 98 165 | 45034 | -0.009066 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.015220 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.008549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.008433 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4576800623 12.4541080206 2 0.8804196210 23.9574365737 3 0.8877628109 24.1572549349 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.476409006579999 @@ 4 2 -122.053669447862376 @@ 4 3 -122.046326257980056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5502 % Double Excitation Contribution (+/-): 0.0594 % / 0.3904 % ||T1||/||T2|| : 14.8770 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 | | 0.991526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.024482 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.024182 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.019101 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.016148 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.016186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199550 Printed all double excitations greater than 0.013413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5155 % Double Excitation Contribution (+/-): 0.4402 % / 1.0443 % ||T1||/||T2|| : 8.1463 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 | | 0.631174 | | 2 3 | 2 1 | 81 | | 0.216935 | | 3 2 | 1 1 | 49 | | 0.631202 | | 3 2 | 2 1 | 50 | | 0.216952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.019461 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.005599 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | -0.005091 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.019476 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.005595 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | 0.005089 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005265 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006462 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.004878 | | 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.004877 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.008187 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007287 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.008185 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007287 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.004877 | | 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.004877 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005267 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006462 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005277 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (+) 37804 | -0.004899 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | 0.004987 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.015128 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.018553 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.015043 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.018167 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | 0.006803 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | -0.008518 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005854 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007044 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005277 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (+) 44841 | -0.004898 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | 0.004986 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.015124 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018548 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.015045 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.018170 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | 0.006804 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | -0.008518 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009231 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010117 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007034 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007730 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.010391 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.011140 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.005320 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.006102 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.008164 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.008976 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | 0.007273 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | -0.007415 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | -0.006666 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | 0.007461 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.012664 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.009392 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017439 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013100 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.008023 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.007508 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009229 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010114 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007032 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007728 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.010390 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.011139 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.005320 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.006103 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.008165 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.008978 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.007273 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.007415 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.006664 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.007460 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.011139 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.008217 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.015513 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011140 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.007523 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.006205 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.011143 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.005003 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.008218 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012841 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.015513 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010604 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011139 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.007551 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.007523 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.005918 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.006206 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.012659 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.009391 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017438 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.013102 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.008022 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.007506 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005857 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007045 | | 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.005917 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.005001 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012841 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.010605 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.007550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.004874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9876 % Double Excitation Contribution (+/-): 0.4686 % / 3.5437 % ||T1||/||T2|| : 4.8911 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 | | -0.642255 | | 3 2 | 1 1 | 49 | | 0.642276 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.153848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040062 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 : -122.9340890688858536 Iter. 1: Coupled cluster CCSD energy : -122.9377865849625948 Iter. 2: Coupled cluster CCSD energy : -122.9424495086513929 Iter. 3: Coupled cluster CCSD energy : -122.9421391843419400 Iter. 4: Coupled cluster CCSD energy : -122.9420324594382379 Iter. 5: Coupled cluster CCSD energy : -122.9420416749293707 Iter. 6: Coupled cluster CCSD energy : -122.9420402208350396 Iter. 7: Coupled cluster CCSD energy : -122.9420399406805160 Iter. 8: Coupled cluster CCSD energy : -122.9420400733363010 Iter. 9: Coupled cluster CCSD energy : -122.9420400862103122 Iter. 10: Coupled cluster CCSD energy : -122.9420400898166008 CCSD energy converged to within 0.10D-07 is -122.942040089817 Final 2-norm of the CC vector function: 5.35832498D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.6020017519 Total RSTAR energy: -122.9340890689 Total CCSD energy: -122.9420400898 +--------------------------------------------+ ! 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 0.2645549386 7.1989060784 2 0.3320217420 9.0347711885 3 0.4775677047 12.9952782987 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.677485151232915 @@ 1 2 -122.610018347782599 @@ 1 3 -122.464472385124296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0020 % Double Excitation Contribution : 3.9980 % ||T1||/||T2|| : 4.9002 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 | | 0.965596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.085844 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073012 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.074702 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.064537 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043260 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7869 % Double Excitation Contribution : 4.2131 % ||T1||/||T2|| : 4.7682 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 | | 0.965833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082516 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107451 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057828 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072225 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4601 % Double Excitation Contribution : 4.5399 % ||T1||/||T2|| : 4.5855 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 | | 0.966396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.051016 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.103517 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.047393 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.049106 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.066084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042614 -------------------------- 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 0.2452568611 6.6737786789 2 0.3002594936 8.1704764433 3 0.4427297530 12.0472894112 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.696783228667329 @@ 1 2 -122.641780596205194 @@ 1 3 -122.499310336776361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2362 % Double Excitation Contribution (+/-): 0.0835 % / 0.6802 % ||T1||/||T2|| : 11.3987 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 | | 0.958610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.036014 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029956 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.022708 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.020884 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3010 % Double Excitation Contribution (+/-): 0.0465 % / 0.6525 % ||T1||/||T2|| : 11.9188 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 | | 0.966490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.040908 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026129 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022477 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029755 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1346 % Double Excitation Contribution (+/-): 0.0717 % / 0.7937 % ||T1||/||T2|| : 10.7031 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 | | 0.960799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.047446 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.032847 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021307 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.021458 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018605 ******************************************************************************* -------------------------- 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 0.2664058281 7.2492713441 2 0.4387044678 11.9377558290 3 0.5328094130 14.4984816482 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.675634261718727 @@ 2 2 -122.503335621976618 @@ 2 3 -122.409230676801343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6746 % Double Excitation Contribution : 5.3254 % ||T1||/||T2|| : 4.2164 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 | | 0.963069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.101540 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.102995 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079356 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.061444 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.061527 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3229 % Double Excitation Contribution : 3.6771 % ||T1||/||T2|| : 5.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.966148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052316 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.040890 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.043711 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041584 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.043711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9268 % Double Excitation Contribution : 7.0732 % ||T1||/||T2|| : 3.6246 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 | | 0.949811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111567 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058074 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.085030 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.077831 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060120 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.056581 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.103113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053191 ******************************************************************************* -------------------------- 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 0.2229984749 6.0680971778 2 0.3675090160 10.0004290359 3 0.5282731076 14.3750424978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.719041614950243 @@ 2 2 -122.574531073783220 @@ 2 3 -122.413766982247765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3596 % Double Excitation Contribution (+/-): 0.0513 % / 0.5891 % ||T1||/||T2|| : 12.4556 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 | | 0.887612 | | 2 1 | 2 3 | 64 | | 0.417235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028753 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032405 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021697 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022305 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019272 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.0688 % / 0.8099 % ||T1||/||T2|| : 10.6208 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 | | -0.424172 | | 2 1 | 2 3 | 64 | | 0.868078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023124 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.039277 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.029834 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.026186 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8930 % Double Excitation Contribution (+/-): 0.0710 % / 1.0360 % ||T1||/||T2|| : 9.4517 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 | | 0.968140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.034653 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.045353 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027174 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.023378 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025234 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021043 ******************************************************************************* -------------------------- 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 0.2664058281 7.2492713441 2 0.4387044678 11.9377558290 3 0.5328094130 14.4984816483 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.675634261718685 @@ 3 2 -122.503335621976504 @@ 3 3 -122.409230676800036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6746 % Double Excitation Contribution : 5.3254 % ||T1||/||T2|| : 4.2164 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 | | 0.963069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.101540 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.102995 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079356 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.061444 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.061527 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3229 % Double Excitation Contribution : 3.6771 % ||T1||/||T2|| : 5.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.966148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052316 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.040890 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.043711 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041584 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.043711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9268 % Double Excitation Contribution : 7.0732 % ||T1||/||T2|| : 3.6246 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 | | 0.949811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111567 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058074 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.085030 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.077831 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060120 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.056581 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.103113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053191 ******************************************************************************* -------------------------- 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 0.2229984749 6.0680971778 2 0.3675090160 10.0004290359 3 0.5282731076 14.3750424979 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.719041614950243 @@ 3 2 -122.574531073783049 @@ 3 3 -122.413766982246642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3596 % Double Excitation Contribution (+/-): 0.0513 % / 0.5891 % ||T1||/||T2|| : 12.4556 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 | | 0.887612 | | 3 1 | 2 3 | 64 | | 0.417235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028753 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.032405 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021697 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022305 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019272 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.0688 % / 0.8099 % ||T1||/||T2|| : 10.6208 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 | | -0.424172 | | 3 1 | 2 3 | 64 | | 0.868078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023124 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.039277 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.029834 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.026186 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8930 % Double Excitation Contribution (+/-): 0.0710 % / 1.0360 % ||T1||/||T2|| : 9.4517 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 | | 0.968140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.034653 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.045353 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027174 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.023378 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025234 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021043 ******************************************************************************* -------------------------- 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 0.4620586323 12.5732549702 2 0.6629638070 18.0401628683 3 0.7513473894 20.4452024868 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.479981457548035 @@ 4 2 -122.279076282863443 @@ 4 3 -122.190692700464112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5214 % Double Excitation Contribution : 9.4786 % ||T1||/||T2|| : 3.0903 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 | | 0.947872 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.124921 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.113004 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.113004 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.099240 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.085145 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.074787 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190286 Printed all double excitations greater than 0.061575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1585 % Double Excitation Contribution : 93.8415 % ||T1||/||T2|| : 0.2562 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 | | 0.077662 | | 3 2 | 1 1 | 49 | | 0.077662 | | 4 1 | 1 3 | 33 | | -0.204913 | | 4 1 | 3 3 | 35 | | 0.070637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.641048 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.442036 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.442036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.049633 Printed all double excitations greater than 0.193744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2581 % Double Excitation Contribution : 97.7419 % ||T1||/||T2|| : 0.1520 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 | | 0.104438 | | 3 2 | 1 1 | 49 | | -0.104438 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.642834 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.642834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.030054 Printed all double excitations greater than 0.197729 ******************************************************************************* -------------------------- 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 0.4553139665 12.3897232794 2 0.6360652940 17.3082170987 3 0.7571550009 20.6032356359 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.486726123287909 @@ 4 2 -122.305974795777999 @@ 4 3 -122.184885088917994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0674 % Double Excitation Contribution (+/-): 0.0612 % / 0.8714 % ||T1||/||T2|| : 10.3067 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 | | 0.989254 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.038106 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038299 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030598 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.025900 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021060 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7751 % Double Excitation Contribution (+/-): 0.2207 % / 95.0042 % ||T1||/||T2|| : 0.2239 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 | | 0.137143 | | 2 3 | 2 1 | 81 | | 0.063058 | | 3 2 | 1 1 | 49 | | -0.137143 | | 3 2 | 2 1 | 50 | | -0.063058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.627504 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.456810 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.456810 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.226733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.043704 Printed all double excitations greater than 0.195166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2732 % Double Excitation Contribution (+/-): 0.2145 % / 87.5123 % ||T1||/||T2|| : 0.3740 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 | | -0.221906 | | 3 2 | 1 1 | 49 | | -0.221906 | | 4 1 | 1 3 | 33 | | 0.101512 | | 4 1 | 2 3 | 34 | | 0.076778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.604781 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.604781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.070066 Printed all double excitations greater than 0.187325 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 : -122.9420400898166008 Iter. 1: Coupled cluster CC3 energy : -122.9503196985815663 Iter. 2: Coupled cluster CC3 energy : -122.9504059170918566 Iter. 3: Coupled cluster CC3 energy : -122.9505961557512137 Iter. 4: Coupled cluster CC3 energy : -122.9506197506759264 Iter. 5: Coupled cluster CC3 energy : -122.9506129955045139 Iter. 6: Coupled cluster CC3 energy : -122.9506134460083331 Iter. 7: Coupled cluster CC3 energy : -122.9506135863233141 Iter. 8: Coupled cluster CC3 energy : -122.9506135119939501 Iter. 9: Coupled cluster CC3 energy : -122.9506135207107178 CC3 energy converged to within 0.10D-07 is -122.950613520711 Final 2-norm of the CC vector function: 3.89490293D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.6020017519 Total RSTAR energy: -122.9420400898 Total CC3 energy: -122.9506135207 +--------------------------------------------+ ! 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= 0.477568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634386700 7.1685308638 2 0.3310005344 9.0069827142 3 0.4762963978 12.9606842797 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.687174850760016 @@ 1 2 -122.619612986347889 @@ 1 3 -122.474317122861137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution : 4.6640 % ||T1||/||T2|| : 4.5212 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 | | 0.961934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.095935 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.076806 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079361 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.071636 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043443 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.053336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3804 % Double Excitation Contribution : 4.6196 % ||T1||/||T2|| : 4.5439 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 | | 0.964167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.087697 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111996 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059963 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074482 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7001 % Double Excitation Contribution : 5.2999 % ||T1||/||T2|| : 4.2271 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 | | 0.962488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052520 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.109094 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049322 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050364 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.067613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046043 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= 0.476296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263439 7.168538 2 0.331001 9.006988 3 0.476297 12.960697 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.474316637337708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution : 4.6640 % ||T1||/||T2|| : 4.5212 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 | | 0.961934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.095935 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.076806 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079361 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.071636 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043443 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.053336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3804 % Double Excitation Contribution : 4.6196 % ||T1||/||T2|| : 4.5439 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 | | 0.964167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.087697 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111996 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059963 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074482 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7001 % Double Excitation Contribution : 5.2999 % ||T1||/||T2|| : 4.2271 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 | | 0.962488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052520 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.109094 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049322 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050364 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.067613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046043 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= 0.331001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263528 7.170954 2 0.331055 9.008474 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.619558190041005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3707 % Double Excitation Contribution : 4.6293 % ||T1||/||T2|| : 4.5389 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 | | 0.962133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.095336 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.076583 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079122 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.071289 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043438 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.053299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3992 % Double Excitation Contribution : 4.6008 % ||T1||/||T2|| : 4.5536 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 | | 0.964253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.087411 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111752 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059873 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074410 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042899 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263567 7.172025 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.687046458608179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3863 % Double Excitation Contribution : 4.6137 % ||T1||/||T2|| : 4.5469 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 | | 0.962218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.095074 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.076479 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079004 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.071126 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043435 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.053269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042959 -------------------------- 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= 0.442730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2448285092 6.6621226302 2 0.3005837628 8.1793002556 3 0.4423215388 12.0361813356 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.705785011479350 @@ 1 2 -122.650029757955338 @@ 1 3 -122.508291981948304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1165 % Double Excitation Contribution (+/-): 0.1010 % / 0.7825 % ||T1||/||T2|| : 10.5919 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 | | 0.958641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.038954 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032290 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023771 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021569 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2117 % Double Excitation Contribution (+/-): 0.0563 % / 0.7320 % ||T1||/||T2|| : 11.2185 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 | | 0.967731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044160 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027193 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024222 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030375 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9905 % Double Excitation Contribution (+/-): 0.0856 % / 0.9239 % ||T1||/||T2|| : 9.9025 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 | | 0.960886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.052368 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.034423 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023175 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.021860 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020095 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= 0.442322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244828 6.662121 2 0.300584 8.179297 3 0.442321 12.036180 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.508292038859338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1165 % Double Excitation Contribution (+/-): 0.1010 % / 0.7825 % ||T1||/||T2|| : 10.5919 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 | | 0.958641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.038954 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032290 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023771 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021569 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2117 % Double Excitation Contribution (+/-): 0.0563 % / 0.7320 % ||T1||/||T2|| : 11.2185 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 | | 0.967731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044160 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027193 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024222 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030375 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9905 % Double Excitation Contribution (+/-): 0.0856 % / 0.9239 % ||T1||/||T2|| : 9.9025 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 | | 0.960886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.052368 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.034423 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023175 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.021860 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020095 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= 0.300584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244884 6.663634 2 0.300595 8.179593 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.650019003499310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1003 % / 0.7785 % ||T1||/||T2|| : 10.6207 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 | | 0.958662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.038813 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032180 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023724 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021543 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2151 % Double Excitation Contribution (+/-): 0.0558 % / 0.7291 % ||T1||/||T2|| : 11.2429 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 | | 0.967693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044022 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027155 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024167 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030346 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017719 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244911 6.664360 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.705702778009098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1237 % Double Excitation Contribution (+/-): 0.1000 % / 0.7763 % ||T1||/||T2|| : 10.6358 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 | | 0.958677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.038735 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032125 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023703 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021527 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.028338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018722 ******************************************************************************* -------------------------- 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= 0.532809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654375549 7.2229232889 2 0.4377119816 11.9107489048 3 0.5310171623 14.4497120262 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.685175965856558 @@ 2 2 -122.512901539104462 @@ 2 3 -122.419596358382492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9750 % Double Excitation Contribution : 6.0250 % ||T1||/||T2|| : 3.9494 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 | | 0.959278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112091 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108195 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083519 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065770 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062532 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8274 % Double Excitation Contribution : 4.1726 % ||T1||/||T2|| : 4.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.963670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063778 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042288 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.046221 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.042289 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2448 % Double Excitation Contribution : 8.7552 % ||T1||/||T2|| : 3.2283 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 | | 0.940628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.131151 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.064790 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.095945 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.083744 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.063948 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.117487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059178 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= 0.531017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265438 7.222943 2 0.437713 11.910778 3 0.531019 14.449753 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.419594863708710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9750 % Double Excitation Contribution : 6.0250 % ||T1||/||T2|| : 3.9494 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 | | 0.959278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112090 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108196 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083519 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065770 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062532 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8274 % Double Excitation Contribution : 4.1726 % ||T1||/||T2|| : 4.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.963670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063778 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042288 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.046221 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.042289 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2448 % Double Excitation Contribution : 8.7552 % ||T1||/||T2|| : 3.2283 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 | | 0.940629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.131151 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.064790 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.095945 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.083744 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.063948 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.117487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059178 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= 0.437713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265485 7.224223 2 0.437775 11.912477 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.512838039609264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9982 % Double Excitation Contribution : 6.0018 % ||T1||/||T2|| : 3.9575 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 | | 0.959405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111701 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108006 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083380 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065635 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062509 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193905 Printed all double excitations greater than 0.048997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8427 % Double Excitation Contribution : 4.1573 % ||T1||/||T2|| : 4.8015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.963754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063356 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.042234 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | 0.046173 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.042268 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040779 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265568 7.226476 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.685045414760424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0366 % Double Excitation Contribution : 5.9634 % ||T1||/||T2|| : 3.9710 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 | | 0.959621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111063 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.107704 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083149 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065408 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062475 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193945 Printed all double excitations greater than 0.048840 ******************************************************************************* -------------------------- 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= 0.528273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231890693 6.0732835152 2 0.3673435702 9.9959270245 3 0.5276137146 14.3570995035 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.727424451446566 @@ 2 2 -122.583269950555930 @@ 2 3 -122.422999806071374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.0605 % / 0.6650 % ||T1||/||T2|| : 11.6983 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 | | 0.888079 | | 2 1 | 2 3 | 64 | | 0.414981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031712 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034062 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022943 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023844 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019592 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9858 % Double Excitation Contribution (+/-): 0.0818 % / 0.9324 % ||T1||/||T2|| : 9.8791 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 | | -0.422010 | | 2 1 | 2 3 | 64 | | 0.868251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024858 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.043722 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031218 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027841 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6994 % Double Excitation Contribution (+/-): 0.0844 % / 1.2162 % ||T1||/||T2|| : 8.7114 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 | | 0.967208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.037329 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.048921 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028510 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024803 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025947 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025680 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022809 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= 0.527614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223189 6.073283 2 0.367344 9.995925 3 0.527614 14.357099 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.422999827518836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.0605 % / 0.6650 % ||T1||/||T2|| : 11.6983 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 | | 0.888080 | | 2 1 | 2 3 | 64 | | 0.414980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031712 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034062 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022943 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023844 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019592 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9858 % Double Excitation Contribution (+/-): 0.0818 % / 0.9324 % ||T1||/||T2|| : 9.8791 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 | | -0.422009 | | 2 1 | 2 3 | 64 | | 0.868252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024858 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.043722 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031218 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027841 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6994 % Double Excitation Contribution (+/-): 0.0844 % / 1.2162 % ||T1||/||T2|| : 8.7114 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 | | 0.967208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.037329 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.048921 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028510 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024803 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025947 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025680 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022809 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= 0.367344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223232 6.074461 2 0.367405 9.997589 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.583208861700456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.0600 % / 0.6617 % ||T1||/||T2|| : 11.7285 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 | | 0.888119 | | 2 1 | 2 3 | 64 | | 0.414975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031567 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.033975 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022894 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023786 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019585 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9925 % Double Excitation Contribution (+/-): 0.0812 % / 0.9262 % ||T1||/||T2|| : 9.9126 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 | | -0.421950 | | 2 1 | 2 3 | 64 | | 0.868340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024729 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.043531 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031157 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027769 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020074 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223272 6.075544 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.727341395762011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2818 % Double Excitation Contribution (+/-): 0.0597 % / 0.6585 % ||T1||/||T2|| : 11.7576 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 | | 0.888180 | | 2 1 | 2 3 | 64 | | 0.414933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031423 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.033894 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022840 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023723 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019574 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016949 ******************************************************************************* -------------------------- 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= 0.532809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654375549 7.2229232889 2 0.4377119816 11.9107489048 3 0.5310171623 14.4497120262 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.685175965856629 @@ 3 2 -122.512901539104618 @@ 3 3 -122.419596358382506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9750 % Double Excitation Contribution : 6.0250 % ||T1||/||T2|| : 3.9494 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 | | 0.959278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112091 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108195 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083519 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065770 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062532 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8274 % Double Excitation Contribution : 4.1726 % ||T1||/||T2|| : 4.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.963670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063778 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042288 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.046221 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.042289 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2448 % Double Excitation Contribution : 8.7552 % ||T1||/||T2|| : 3.2283 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 | | 0.940628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.131151 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.064790 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.095945 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.083744 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.063948 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.117487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059178 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= 0.531017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265438 7.222943 2 0.437713 11.910778 3 0.531019 14.449753 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.419594863708738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9750 % Double Excitation Contribution : 6.0250 % ||T1||/||T2|| : 3.9494 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 | | 0.959278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112090 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108196 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083519 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065770 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062532 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8274 % Double Excitation Contribution : 4.1726 % ||T1||/||T2|| : 4.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.963670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063778 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042288 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.046221 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.042289 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2448 % Double Excitation Contribution : 8.7552 % ||T1||/||T2|| : 3.2283 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 | | 0.940629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.131151 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.064790 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.095945 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.083744 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.063948 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.117487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059178 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= 0.437713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265485 7.224223 2 0.437775 11.912477 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.512838039609420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9982 % Double Excitation Contribution : 6.0018 % ||T1||/||T2|| : 3.9575 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 | | 0.959405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111701 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108006 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083380 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065635 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062509 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193905 Printed all double excitations greater than 0.048997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8427 % Double Excitation Contribution : 4.1573 % ||T1||/||T2|| : 4.8015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.963754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063356 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.042234 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | -0.046173 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.042268 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.046173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040779 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265568 7.226476 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.685045414760495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0366 % Double Excitation Contribution : 5.9634 % ||T1||/||T2|| : 3.9710 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 | | 0.959621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111063 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.107704 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083149 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.065408 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062475 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.059012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193945 Printed all double excitations greater than 0.048840 ******************************************************************************* -------------------------- 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= 0.528273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231890693 6.0732835152 2 0.3673435702 9.9959270245 3 0.5276137146 14.3570995035 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.727424451446595 @@ 3 2 -122.583269950556115 @@ 3 3 -122.422999806071331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.0605 % / 0.6650 % ||T1||/||T2|| : 11.6983 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 | | 0.888079 | | 3 1 | 2 3 | 64 | | 0.414981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031712 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034062 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022943 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023844 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019592 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9858 % Double Excitation Contribution (+/-): 0.0818 % / 0.9324 % ||T1||/||T2|| : 9.8791 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 | | -0.422010 | | 3 1 | 2 3 | 64 | | 0.868251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024858 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.043722 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031218 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027841 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6994 % Double Excitation Contribution (+/-): 0.0844 % / 1.2162 % ||T1||/||T2|| : 8.7114 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 | | 0.967208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.037329 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.048921 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028510 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024803 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025947 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025680 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022809 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= 0.527614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223189 6.073283 2 0.367344 9.995925 3 0.527614 14.357099 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.422999827518780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2746 % Double Excitation Contribution (+/-): 0.0605 % / 0.6650 % ||T1||/||T2|| : 11.6983 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 | | 0.888080 | | 3 1 | 2 3 | 64 | | 0.414980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031712 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.034062 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022943 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023844 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019592 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9858 % Double Excitation Contribution (+/-): 0.0818 % / 0.9324 % ||T1||/||T2|| : 9.8791 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 | | -0.422009 | | 3 1 | 2 3 | 64 | | 0.868252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024858 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.043722 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031218 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027841 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.022035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6994 % Double Excitation Contribution (+/-): 0.0844 % / 1.2162 % ||T1||/||T2|| : 8.7114 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 | | 0.967208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.037329 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.048921 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028510 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.024803 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025947 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025680 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022809 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= 0.367344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223232 6.074461 2 0.367405 9.997589 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.583208861700641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.0600 % / 0.6617 % ||T1||/||T2|| : 11.7285 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 | | 0.888119 | | 3 1 | 2 3 | 64 | | 0.414975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031567 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.033975 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022894 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023786 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019585 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9925 % Double Excitation Contribution (+/-): 0.0812 % / 0.9262 % ||T1||/||T2|| : 9.9126 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 | | -0.421950 | | 3 1 | 2 3 | 64 | | 0.868340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024729 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.043531 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031157 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027769 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020074 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223272 6.075544 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.727341395762039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2818 % Double Excitation Contribution (+/-): 0.0597 % / 0.6585 % ||T1||/||T2|| : 11.7576 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 | | 0.888180 | | 3 1 | 2 3 | 64 | | 0.414933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031423 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.033894 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022840 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023723 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.019574 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016949 ******************************************************************************* -------------------------- 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= 0.751347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4589023158 12.4873672302 2 0.6236817453 16.9712435954 3 0.7114833169 19.3604458943 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.491711204906551 @@ 4 2 -122.326931775438169 @@ 4 3 -122.239130203840787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3662 % Double Excitation Contribution : 12.6338 % ||T1||/||T2|| : 2.6297 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 | | 0.930931 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.160189 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.137295 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.137295 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.112073 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089825 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.075127 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186940 Printed all double excitations greater than 0.071088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5530 % Double Excitation Contribution : 92.4470 % ||T1||/||T2|| : 0.2858 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 | | 0.063749 | | 3 2 | 1 1 | 49 | | 0.063749 | | 4 1 | 1 3 | 33 | | -0.249326 | | 4 1 | 3 3 | 35 | | 0.058982 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.652504 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.421584 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.421584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.054965 Printed all double excitations greater than 0.192299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3405 % Double Excitation Contribution : 98.6595 % ||T1||/||T2|| : 0.1166 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 | | 0.079991 | | 3 2 | 1 1 | 49 | | -0.079991 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.643320 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.643320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.023156 Printed all double excitations greater than 0.198655 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= 0.711483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458952 12.488724 2 0.624159 16.984241 3 0.711951 19.373182 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= 0.711951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458952 12.488710 2 0.624154 16.984091 3 0.711946 19.373036 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.238667532806204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4110 % Double Excitation Contribution : 12.5890 % ||T1||/||T2|| : 2.6350 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 | | 0.931173 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.159626 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.136987 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.136987 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.111949 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089789 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.075144 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186988 Printed all double excitations greater than 0.070962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5343 % Double Excitation Contribution : 92.4657 % ||T1||/||T2|| : 0.2854 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 | | 0.063922 | | 3 2 | 1 1 | 49 | | 0.063922 | | 4 1 | 1 3 | 33 | | -0.248800 | | 4 1 | 3 3 | 35 | | 0.059161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.651924 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.422080 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.422080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.054897 Printed all double excitations greater than 0.192318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3451 % Double Excitation Contribution : 98.6549 % ||T1||/||T2|| : 0.1168 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 | | 0.080130 | | 3 2 | 1 1 | 49 | | -0.080130 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.643270 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.643270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.023196 Printed all double excitations greater than 0.198650 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= 0.624154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459053 12.491457 2 0.625158 17.011404 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= 0.625158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459052 12.491428 2 0.625147 17.011103 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.325466959720160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5084 % Double Excitation Contribution : 12.4916 % ||T1||/||T2|| : 2.6468 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 | | 0.931699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.158457 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.136329 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.136329 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.111708 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089608 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.075130 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187092 Printed all double excitations greater than 0.070687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4942 % Double Excitation Contribution : 92.5058 % ||T1||/||T2|| : 0.2846 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 | | 0.064214 | | 3 2 | 1 1 | 49 | | 0.064214 | | 4 1 | 1 3 | 33 | | -0.247712 | | 4 1 | 3 3 | 35 | | 0.059551 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.650788 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.423043 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.423043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.054751 Printed all double excitations greater than 0.192360 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459231 12.496320 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459231 12.496315 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.491382378513009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6742 % Double Excitation Contribution : 12.3258 % ||T1||/||T2|| : 2.6670 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 | | 0.932593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.156458 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.135199 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.135199 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.111302 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.089318 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.075111 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.187269 Printed all double excitations greater than 0.070216 ******************************************************************************* -------------------------- 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= 0.757155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4550937799 12.3837316956 2 0.5943521650 16.1731451187 3 0.7178392517 19.5333996803 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.495519740842013 @@ 4 2 -122.356261355678853 @@ 4 3 -122.232774268962331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.0733 % / 1.0069 % ||T1||/||T2|| : 9.5697 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 | | 0.988515 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.042212 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.040390 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032353 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027755 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021391 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3168 % Double Excitation Contribution (+/-): 0.2484 % / 96.4347 % ||T1||/||T2|| : 0.1852 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 | | 0.114228 | | 2 3 | 2 1 | 81 | | 0.051655 | | 3 2 | 1 1 | 49 | | -0.114228 | | 3 2 | 2 1 | 50 | | -0.051655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.646412 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.446234 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.446234 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.213370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.036424 Printed all double excitations greater than 0.196655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1353 % Double Excitation Contribution (+/-): 0.2402 % / 91.6245 % ||T1||/||T2|| : 0.2976 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 | | -0.169837 | | 3 2 | 1 1 | 49 | | -0.169837 | | 4 1 | 1 3 | 33 | | 0.115744 | | 4 1 | 2 3 | 34 | | 0.066535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.617176 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.617176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9151 Printed all single excitations greater than 0.057045 Printed all double excitations greater than 0.191692 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= 0.717839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455103 12.383972 2 0.594848 16.186647 3 0.718295 19.545801 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= 0.718295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455103 12.383975 2 0.594843 16.186499 3 0.718290 19.545670 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.232323330044679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9214 % Double Excitation Contribution (+/-): 0.0731 % / 1.0055 % ||T1||/||T2|| : 9.5765 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 | | 0.988523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.042174 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.040368 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032341 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027742 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021394 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3307 % Double Excitation Contribution (+/-): 0.2481 % / 96.4212 % ||T1||/||T2|| : 0.1856 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 | | 0.114463 | | 2 3 | 2 1 | 81 | | 0.051787 | | 3 2 | 1 1 | 49 | | -0.114463 | | 3 2 | 2 1 | 50 | | -0.051787 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.645791 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.446551 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.446551 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.213722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.036500 Printed all double excitations greater than 0.196641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1629 % Double Excitation Contribution (+/-): 0.2396 % / 91.5976 % ||T1||/||T2|| : 0.2981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.170239 | | 3 2 | 1 1 | 49 | | -0.170239 | | 4 1 | 1 3 | 33 | | 0.115624 | | 4 1 | 2 3 | 34 | | 0.066637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.617030 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.617030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.057141 Printed all double excitations greater than 0.191663 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= 0.594843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455136 12.384882 2 0.596306 16.226314 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= 0.596306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455136 12.384889 2 0.596290 16.225880 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.354323397144299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9272 % Double Excitation Contribution (+/-): 0.0727 % / 1.0001 % ||T1||/||T2|| : 9.6028 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 | | 0.988555 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.041979 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.040270 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032265 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027669 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021388 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3708 % Double Excitation Contribution (+/-): 0.2474 % / 96.3818 % ||T1||/||T2|| : 0.1868 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 | | 0.115097 | | 2 3 | 2 1 | 81 | | 0.052247 | | 3 2 | 1 1 | 49 | | -0.115097 | | 3 2 | 2 1 | 50 | | -0.052247 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.643895 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.447413 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.447413 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.215150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.036719 Printed all double excitations greater than 0.196600 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455175 12.385935 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.495438753201370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9334 % Double Excitation Contribution (+/-): 0.0722 % / 0.9944 % ||T1||/||T2|| : 9.6308 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 | | 0.988587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.041780 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.040172 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032186 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027592 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021377 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020656 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -122.6020017519 Total MP2 energy: -122.9325846558 Total CC2 energy: -122.9340890689 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2655560 | 7.22615 | 58282.795 | 97.46 | | ^1A1 | 2 | 0.3350719 | 9.11777 | 73539.781 | 97.70 | | ^1A1 | 3 | 0.4802497 | 13.06826 | 105402.628 | 97.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2446516 | 6.65731 | 53694.814 | 99.49 | | ^3A1 | 2 | 0.2999225 | 8.16131 | 65825.379 | 99.59 | | ^3A1 | 3 | 0.4431652 | 12.05914 | 97263.515 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2689238 | 7.31779 | 59021.942 | 96.68 | | ^1B1 | 2 | 0.4398255 | 11.96826 | 96530.548 | 97.71 | | ^1B1 | 3 | 0.5377424 | 14.63271 | 118020.813 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2226104 | 6.05754 | 48857.337 | 99.63 | | ^3B1 | 2 | 0.3682667 | 10.02105 | 80825.200 | 99.50 | | ^3B1 | 3 | 0.5309214 | 14.44711 | 116523.771 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2689238 | 7.31779 | 59021.942 | 96.68 | | ^1B2 | 2 | 0.4398255 | 11.96826 | 96530.548 | 97.71 | | ^1B2 | 3 | 0.5377424 | 14.63271 | 118020.813 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2226104 | 6.05754 | 48857.337 | 99.63 | | ^3B2 | 2 | 0.3682667 | 10.02105 | 80825.200 | 99.50 | | ^3B2 | 3 | 0.5309214 | 14.44711 | 116523.771 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4711224 | 12.81989 | 103399.424 | 96.31 | | ^1A2 | 2 | 0.8871016 | 24.13926 | 194696.288 | 87.99 | | ^1A2 | 3 | 0.8915251 | 24.25963 | 195667.148 | 95.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4576801 | 12.45411 | 100449.162 | 99.55 | | ^3A2 | 2 | 0.8804196 | 23.95744 | 193229.770 | 98.52 | | ^3A2 | 3 | 0.8877628 | 24.15725 | 194841.414 | 95.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.6685331144 2 ^1A1 -122.5990171704 3 ^1A1 -122.4538393543 1 ^3A1 -122.6894374905 2 ^3A1 -122.6341665733 3 ^3A1 -122.4909238810 1 ^1B1 -122.6651653119 2 ^1B1 -122.4942635243 3 ^1B1 -122.3963466750 1 ^3B1 -122.7114786602 2 ^3B1 -122.5658223569 3 ^3B1 -122.4031676997 1 ^1B2 -122.6651653119 2 ^1B2 -122.4942635243 3 ^1B2 -122.3963466750 1 ^3B2 -122.7114786602 2 ^3B2 -122.5658223569 3 ^3B2 -122.4031676997 1 ^1A2 -122.4629666252 2 ^1A2 -122.0469874997 3 ^1A2 -122.0425639373 1 ^3A2 -122.4764090066 2 ^3A2 -122.0536694479 3 ^3A2 -122.0463262580 Total SCF energy: -122.6020017519 Total RSTAR energy: -122.9340890689 Total CCSD energy: -122.9420400898 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2645549 | 7.19891 | 58063.097 | 96.00 | | ^1A1 | 2 | 0.3320217 | 9.03477 | 72870.349 | 95.79 | | ^1A1 | 3 | 0.4775677 | 12.99528 | 104813.995 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2452569 | 6.67378 | 53827.659 | 99.24 | | ^3A1 | 2 | 0.3002595 | 8.17048 | 65899.341 | 99.30 | | ^3A1 | 3 | 0.4427298 | 12.04729 | 97167.948 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2664058 | 7.24927 | 58469.320 | 94.67 | | ^1B1 | 2 | 0.4387045 | 11.93776 | 96284.500 | 96.32 | | ^1B1 | 3 | 0.5328094 | 14.49848 | 116938.148 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2229985 | 6.06810 | 48942.508 | 99.36 | | ^3B1 | 2 | 0.3675090 | 10.00043 | 80658.905 | 99.12 | | ^3B1 | 3 | 0.5282731 | 14.37504 | 115942.544 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2664058 | 7.24927 | 58469.320 | 94.67 | | ^1B2 | 2 | 0.4387045 | 11.93776 | 96284.500 | 96.32 | | ^1B2 | 3 | 0.5328094 | 14.49848 | 116938.148 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2229985 | 6.06810 | 48942.508 | 99.36 | | ^3B2 | 2 | 0.3675090 | 10.00043 | 80658.905 | 99.12 | | ^3B2 | 3 | 0.5282731 | 14.37504 | 115942.544 | 98.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4620586 | 12.57325 | 101410.147 | 90.52 | | ^1A2 | 2 | 0.6629638 | 18.04016 | 145503.736 | 6.16 | | ^1A2 | 3 | 0.7513474 | 20.44520 | 164901.690 | 2.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4553140 | 12.38972 | 99929.864 | 99.07 | | ^3A2 | 2 | 0.6360653 | 17.30822 | 139600.195 | 4.78 | | ^3A2 | 3 | 0.7571550 | 20.60324 | 166176.313 | 12.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.6774851512 2 ^1A1 -122.6100183478 3 ^1A1 -122.4644723851 1 ^3A1 -122.6967832287 2 ^3A1 -122.6417805962 3 ^3A1 -122.4993103368 1 ^1B1 -122.6756342617 2 ^1B1 -122.5033356220 3 ^1B1 -122.4092306768 1 ^3B1 -122.7190416150 2 ^3B1 -122.5745310738 3 ^3B1 -122.4137669822 1 ^1B2 -122.6756342617 2 ^1B2 -122.5033356220 3 ^1B2 -122.4092306768 1 ^3B2 -122.7190416150 2 ^3B2 -122.5745310738 3 ^3B2 -122.4137669822 1 ^1A2 -122.4799814575 2 ^1A2 -122.2790762829 3 ^1A2 -122.1906927005 1 ^3A2 -122.4867261233 2 ^3A2 -122.3059747958 3 ^3A2 -122.1848850889 Total SCF energy: -122.6020017519 Total RSTAR energy: -122.9420400898 Total CC3 energy: -122.9506135207 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2635671 | 7.17202 | 57846.283 | 95.39 | | ^1A1 | 2 | 0.3310553 | 9.00847 | 72658.246 | 95.40 | | ^1A1 | 3 | 0.4762969 | 12.96070 | 104535.082 | 94.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2449107 | 6.66436 | 53751.694 | 99.12 | | ^3A1 | 2 | 0.3005945 | 8.17959 | 65972.870 | 99.22 | | ^3A1 | 3 | 0.4423215 | 12.03618 | 97078.343 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2655681 | 7.22648 | 58285.462 | 94.04 | | ^1B1 | 2 | 0.4377755 | 11.91248 | 96080.611 | 95.84 | | ^1B1 | 3 | 0.5310187 | 14.44975 | 116545.123 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2232721 | 6.07554 | 49002.567 | 99.28 | | ^3B1 | 2 | 0.3674047 | 9.99759 | 80636.001 | 98.99 | | ^3B1 | 3 | 0.5276137 | 14.35710 | 115797.820 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2655681 | 7.22648 | 58285.462 | 94.04 | | ^1B2 | 2 | 0.4377755 | 11.91248 | 96080.611 | 95.84 | | ^1B2 | 3 | 0.5310187 | 14.44975 | 116545.123 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2232721 | 6.07554 | 49002.567 | 99.28 | | ^3B2 | 2 | 0.3674047 | 9.99759 | 80636.001 | 98.99 | | ^3B2 | 3 | 0.5276137 | 14.35710 | 115797.820 | 98.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4592311 | 12.49632 | 100789.585 | 87.67 | | ^1A2 | 2 | 0.6251466 | 17.01110 | 137203.810 | 7.49 | | ^1A2 | 3 | 0.7119460 | 19.37304 | 156254.082 | 1.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4551748 | 12.38594 | 99899.313 | 98.93 | | ^3A2 | 2 | 0.5962901 | 16.22588 | 130870.554 | 3.37 | | ^3A2 | 3 | 0.7182902 | 19.54567 | 157646.473 | 8.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.6870464586 2 ^1A1 -122.6195581900 3 ^1A1 -122.4743166373 1 ^3A1 -122.7057027780 2 ^3A1 -122.6500190035 3 ^3A1 -122.5082920389 1 ^1B1 -122.6850454148 2 ^1B1 -122.5128380396 3 ^1B1 -122.4195948637 1 ^3B1 -122.7273413958 2 ^3B1 -122.5832088617 3 ^3B1 -122.4229998275 1 ^1B2 -122.6850454148 2 ^1B2 -122.5128380396 3 ^1B2 -122.4195948637 1 ^3B2 -122.7273413958 2 ^3B2 -122.5832088617 3 ^3B2 -122.4229998275 1 ^1A2 -122.4913823785 2 ^1A2 -122.3254669597 3 ^1A2 -122.2386675328 1 ^3A2 -122.4954387532 2 ^3A2 -122.3543233971 3 ^3A2 -122.2323233300 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 29617.064 7434.722 Date and time (Linux) : Wed Jan 22 13:28:18 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 13 minutes 45 seconds Total wall time used in DALTON: 2 hours 3 minutes 57 seconds Date and time (Linux) : Wed Jan 22 13:28:18 2020 Host name : nazare089.cluster