************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 12:41:44 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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 0.73376514 Isotope 1 5 : 0.00000000 0.00000000 -1.26623486 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2662348621 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.807400 0.000000 1.000000 0.000000 IC 7.807400 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64730.77 MHz ( 2.159186 cm-1) @ Nuclear repulsion energy : 22.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.27271193 0.69316454 2.31214804 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.04 seconds Total CPU time used in HERMIT: 4.36 seconds Total wall time used in HERMIT: 1.11 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 -26.386388 -7.721805 -1.774466 -0.789546 -0.372247 -0.140648 Huckel EWMO eigenvalues for symmetry : 2 -0.790918 -0.248982 Huckel EWMO eigenvalues for symmetry : 3 -0.790918 -0.248982 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 12:41:46 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.10 seconds WALL time used in FORMSUP is 0.52 seconds @ 1 -123.814541209 2.62D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996500 @ MULPOP B 0.10; F -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.089117592 6.06D-01 -2.75D-01 5 1 1 0 Virial theorem: -V/T = 1.988573 @ MULPOP B -0.08; F 0.08; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.106095497 1.69D-01 -1.70D-02 5 1 1 0 Virial theorem: -V/T = 1.995015 @ MULPOP B -0.13; F 0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.108009101 7.21D-02 -1.91D-03 5 1 1 0 Virial theorem: -V/T = 1.992759 @ MULPOP B -0.10; F 0.10; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.108295865 1.33D-02 -2.87D-04 5 1 1 0 Virial theorem: -V/T = 1.993588 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 6 -124.108316155 2.05D-03 -2.03D-05 5 1 1 0 Virial theorem: -V/T = 1.993494 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 7 -124.108316656 1.76D-04 -5.01D-07 5 1 1 0 Virial theorem: -V/T = 1.993508 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 8 -124.108316660 2.68D-05 -4.00D-09 5 1 1 0 Virial theorem: -V/T = 1.993507 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 9 -124.108316660 5.38D-06 -9.25D-11 5 1 1 0 Virial theorem: -V/T = 1.993507 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 10 -124.108316660 8.38D-07 -2.56D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.108316660134 8.38D-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 -26.42136222 -7.65747078 -1.81868524 -0.93924156 -0.38026535 0.11171072 0.16130729 0.35467576 0.37482863 0.46871376 0.55525699 0.63286295 0.93206952 1.05792405 1.19621240 1.19652352 1.23602235 1.39589211 1.46239483 1.98216398 2.02937855 2.21258384 2.41666064 2.45558996 2.76421589 2 B1 -0.83458198 0.09836877 0.25294262 0.44938747 0.64241875 0.75716310 1.21601811 1.22175226 1.48225569 1.52619096 2.08440362 2.51935562 2.88365991 3.33843782 3.80855239 3.94802930 4.08681822 4.65905306 4.83333562 5.07623034 5.36795711 3 B2 -0.83458198 0.09836877 0.25294262 0.44938747 0.64241875 0.75716310 1.21601811 1.22175226 1.48225569 1.52619096 2.08440362 2.51935562 2.88365991 3.33843782 3.80855239 3.94802930 4.08681822 4.65905306 4.83333562 5.07623034 5.36795711 4 A2 0.37482863 1.05792405 1.19621240 1.98216398 2.41666064 3.40489776 3.77321502 3.82575658 5.06331011 5.49139583 6.00833780 11.82593221 12.31385288 14.91815843 15.81098336 31.46080508 E(LUMO) : 0.09836877 au (symmetry 3) - E(HOMO) : -0.38026535 au (symmetry 1) ------------------------------------------ gap : 0.47863412 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.196 0.795 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.108316660134 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -146.608316660134 @ Final gradient norm: 0.000000837946 Date and time (Linux) : Wed Jan 22 12:41:46 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 1.0019 -0.0224 0.0084 -0.0040 -0.0988 0.1156 2 B :s 0.0001 0.0180 0.3547 -0.4783 0.7029 -0.5985 0.7857 3 B :s -0.0016 -0.0071 0.0242 -0.0949 -0.1231 -3.5001 3.7714 4 B :s 0.0006 -0.0009 -0.1933 0.2817 0.1505 2.8051 -5.1864 5 B :s 0.0000 -0.0056 -0.0974 0.1588 0.3037 6.5959 -5.5536 6 B :pz 0.0005 0.0333 0.3740 -0.4778 -0.6056 0.2383 -0.1006 7 B :pz -0.0017 -0.0208 -0.0266 -0.0276 -0.0009 0.1581 0.6466 8 B :pz 0.0003 -0.0161 -0.1768 0.2584 0.0766 -2.1685 -3.1523 9 B :pz -0.0001 -0.0085 -0.0937 0.1271 0.0932 0.9794 1.5423 10 B :dxx 0.0000 -0.0010 -0.0087 0.0103 0.0086 0.1377 -0.1597 11 B :dyy 0.0000 -0.0010 -0.0087 0.0103 0.0086 0.1377 -0.1597 12 B :dzz -0.0000 0.0001 0.0173 -0.0182 -0.0059 0.1287 -0.1604 13 B :dxx -0.0001 -0.0020 0.0017 -0.0112 -0.0225 -1.1044 1.3021 14 B :dyy -0.0001 -0.0020 0.0017 -0.0112 -0.0225 -1.1044 1.3021 15 B :dzz -0.0003 -0.0046 0.0080 -0.0411 -0.0419 -1.2674 1.2644 16 B :dxx -0.0000 -0.0003 -0.0013 -0.0047 -0.0203 -1.2207 1.1822 17 B :dyy -0.0000 -0.0003 -0.0013 -0.0047 -0.0203 -1.2207 1.1822 18 B :dzz 0.0000 -0.0004 0.0024 -0.0051 -0.0402 -1.3509 1.1797 19 B :fxxz 0.0000 0.0002 -0.0029 0.0049 0.0024 0.0142 0.0189 20 B :fyyz 0.0000 0.0002 -0.0029 0.0049 0.0024 0.0142 0.0189 21 B :fzzz 0.0001 0.0007 0.0061 -0.0063 -0.0017 0.0009 0.0183 22 B :fxxz -0.0001 0.0000 -0.0001 -0.0064 0.0020 0.1573 0.2932 23 B :fyyz -0.0001 0.0000 -0.0001 -0.0064 0.0020 0.1573 0.2932 24 B :fzzz -0.0001 -0.0003 0.0039 -0.0114 -0.0003 0.1374 0.3083 25 B :g500 0.0000 0.0000 -0.0006 0.0009 0.0014 0.0443 -0.0545 26 B :g500 0.0000 0.0000 -0.0013 0.0017 0.0029 0.0886 -0.1090 27 B :g500 -0.0000 -0.0000 -0.0007 0.0024 0.0026 0.0970 -0.1052 28 B :g500 0.0000 0.0000 -0.0006 0.0009 0.0014 0.0443 -0.0545 29 B :g500 -0.0000 -0.0000 -0.0007 0.0024 0.0026 0.0970 -0.1052 30 B :g500 0.0000 0.0001 0.0021 -0.0011 0.0002 0.0496 -0.0494 31 F :s 1.0018 -0.0008 -0.0101 0.0001 -0.0000 0.0051 -0.0018 32 F :s 0.0080 0.0055 0.9063 0.2553 -0.1145 -0.1018 -0.0966 33 F :s 0.0004 0.0017 0.0151 -0.0048 -0.0112 -0.1196 -0.0096 34 F :s -0.0022 -0.0001 -0.0703 0.1055 0.0198 -0.0270 -0.1816 35 F :s -0.0040 -0.0002 -0.0763 0.1186 0.0269 1.5061 0.4322 36 F :pz -0.0052 -0.0056 -0.1706 0.9195 0.1366 -0.0935 0.0189 37 F :pz 0.0033 0.0026 -0.0015 0.0095 0.0048 -0.0190 -0.0844 38 F :pz -0.0005 -0.0150 0.0434 -0.1283 -0.0319 0.0375 0.3910 39 F :pz 0.0012 0.0007 0.0298 -0.0757 -0.0146 -0.5016 -0.2969 45 F :dzz 0.0006 0.0001 0.0035 -0.0077 -0.0031 -0.0117 -0.0049 46 F :dxx 0.0003 0.0011 0.0048 0.0076 -0.0028 -0.1026 -0.0408 47 F :dyy 0.0003 0.0011 0.0048 0.0076 -0.0028 -0.1026 -0.0408 48 F :dzz 0.0008 0.0029 0.0075 0.0087 -0.0000 -0.0490 -0.0229 52 F :fxxz 0.0002 0.0016 -0.0003 0.0057 0.0004 -0.0123 -0.0405 53 F :fyyz 0.0002 0.0016 -0.0003 0.0057 0.0004 -0.0123 -0.0405 54 F :fzzz 0.0001 0.0012 -0.0020 0.0069 0.0013 -0.0199 -0.0402 Orbital 8 9 10 11 12 13 14 1 B :s -0.1675 -0.0000 -0.1039 0.2926 -0.0190 -0.2691 0.0000 2 B :s -0.5811 -0.0000 -0.2769 0.7842 -0.0878 -1.3352 0.0000 3 B :s -4.6048 -0.0000 -4.7724 10.1987 -1.6398 -9.3028 0.0000 4 B :s 13.7719 0.0000 -1.4208 -20.7223 -4.1415 20.7612 -0.0000 5 B :s 3.4946 -0.0000 6.8537 -7.2663 1.7720 4.4412 0.0000 6 B :pz -0.0468 -0.0000 -0.1088 0.4226 -0.3907 0.8696 0.0000 7 B :pz 1.9689 -0.0000 0.0021 0.8775 -3.6961 2.3305 -0.0000 8 B :pz -1.2011 0.0000 -8.8538 -7.3803 7.1803 -5.9036 -0.0000 9 B :pz 0.4783 -0.0000 1.1163 1.1896 0.2721 0.6815 0.0000 10 B :dxx 0.2229 0.1321 0.1526 -0.4583 -0.0437 0.3804 -0.3223 11 B :dyy 0.2229 -0.1321 0.1526 -0.4583 -0.0437 0.3804 0.3223 12 B :dzz 0.1754 -0.0000 0.1823 -0.3471 0.2590 0.2571 0.0000 13 B :dxx -1.8456 -0.7575 -1.2630 3.5998 0.2746 -2.9763 2.2341 14 B :dyy -1.8456 0.7575 -1.2630 3.5998 0.2746 -2.9763 -2.2341 15 B :dzz -0.6486 0.0000 -2.3134 2.8926 -2.5941 -2.5700 -0.0000 16 B :dxx -1.5334 0.6624 -1.3745 2.4367 -0.4948 -1.8644 -0.5438 17 B :dyy -1.5334 -0.6624 -1.3745 2.4367 -0.4948 -1.8644 0.5438 18 B :dzz -0.1215 0.0000 -2.9345 2.3253 0.8068 -0.8119 -0.0000 19 B :fxxz 0.0141 -0.0011 0.0333 0.0314 -0.0131 0.0743 -0.0170 20 B :fyyz 0.0141 0.0011 0.0333 0.0314 -0.0131 0.0743 0.0170 21 B :fzzz 0.0505 -0.0000 -0.0152 0.0300 -0.0559 0.0558 0.0000 22 B :fxxz 0.4775 0.0175 0.4073 0.4973 -1.1016 1.0249 0.1868 23 B :fyyz 0.4775 -0.0175 0.4073 0.4973 -1.1016 1.0249 -0.1868 24 B :fzzz 0.7316 -0.0000 0.2033 0.4874 -1.2048 1.2477 -0.0000 25 B :g500 0.0771 0.0633 0.0472 -0.1541 -0.0302 0.1182 -0.1707 26 B :g500 0.1542 0.0000 0.0945 -0.3083 -0.0604 0.2364 -0.0000 27 B :g500 0.0906 0.0645 0.1519 -0.2537 0.1306 0.2089 -0.1652 28 B :g500 0.0771 -0.0633 0.0472 -0.1541 -0.0302 0.1182 0.1707 29 B :g500 0.0906 -0.0645 0.1519 -0.2537 0.1306 0.2089 0.1652 30 B :g500 0.0346 -0.0000 0.0824 -0.0991 0.1562 0.1069 0.0000 31 F :s -0.0245 0.0000 0.0492 0.0079 -0.0200 -0.0320 0.0000 32 F :s -0.0721 -0.0000 0.4588 0.1894 -0.0127 -0.1856 0.0000 33 F :s 0.4057 -0.0000 -0.7475 -0.1482 0.1050 0.3409 0.0000 34 F :s -0.0361 0.0000 -0.4420 -0.5800 0.7027 0.3890 -0.0000 35 F :s -9.1164 -0.0000 13.4128 5.1707 3.3863 -8.1507 0.0000 36 F :pz -0.1741 -0.0000 0.0586 -0.1058 0.0548 0.4250 -0.0000 37 F :pz -0.1427 -0.0000 0.0376 -0.1634 0.0193 -0.3305 0.0000 38 F :pz 0.9664 0.0000 -0.5364 0.7066 -0.1186 1.7116 -0.0000 39 F :pz 2.3610 0.0000 -2.7561 -1.9486 -4.4306 0.7810 -0.0000 40 F :dxx 0.0107 0.0010 -0.0191 -0.0024 0.0059 0.0112 0.0047 41 F :dyy 0.0107 -0.0010 -0.0191 -0.0024 0.0059 0.0112 -0.0047 42 F :dzz 0.0057 0.0000 -0.0117 -0.0013 0.0101 0.0096 -0.0000 43 F :dxx 0.0233 0.0028 -0.0508 -0.0093 0.0167 0.0241 0.0069 44 F :dyy 0.0233 -0.0028 -0.0508 -0.0093 0.0167 0.0241 -0.0069 45 F :dzz 0.0509 0.0000 -0.0734 -0.0236 -0.0173 0.0253 -0.0000 46 F :dxx 0.3339 0.0085 -0.7079 -0.2349 0.1647 0.2999 0.0426 47 F :dyy 0.3339 -0.0085 -0.7079 -0.2349 0.1647 0.2999 -0.0426 48 F :dzz 0.1996 -0.0000 -0.4878 -0.1495 0.4181 0.4299 0.0000 52 F :fxxz -0.0640 0.0011 0.0092 -0.0760 -0.0044 -0.1659 -0.0000 53 F :fyyz -0.0640 -0.0011 0.0092 -0.0760 -0.0044 -0.1659 0.0000 54 F :fzzz -0.0414 -0.0000 -0.0177 -0.0863 -0.0582 -0.1756 0.0000 56 F :g500 0.0098 -0.0000 -0.0160 -0.0018 0.0015 0.0087 0.0000 57 F :g500 0.0058 0.0001 -0.0121 -0.0039 0.0050 0.0062 0.0010 59 F :g500 0.0058 -0.0001 -0.0121 -0.0039 0.0050 0.0062 -0.0010 Orbital 15 10 B :dxx -0.1512 11 B :dyy 0.1512 13 B :dxx 1.0456 14 B :dyy -1.0456 16 B :dxx -0.2175 17 B :dyy 0.2175 19 B :fxxz 0.0508 20 B :fyyz -0.0508 22 B :fxxz -0.4759 23 B :fyyz 0.4759 25 B :g500 -0.0779 27 B :g500 -0.0974 28 B :g500 0.0779 29 B :g500 0.0974 52 F :fxxz -0.0194 53 F :fyyz 0.0194 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3422 -0.3885 -0.6480 0.0501 -1.1702 -0.7610 -0.0942 2 B :px 0.0022 -0.4102 0.9342 -0.6335 -2.0966 -1.3926 0.0774 3 B :px 0.1547 1.9297 -4.4848 3.3948 8.1996 7.8373 0.9060 4 B :px 0.0763 -1.2211 1.5645 -0.4731 -1.0957 -0.2356 0.1302 5 B :dxz -0.0194 0.0120 0.0751 0.2938 -0.0135 -0.1572 0.7187 6 B :dxz -0.0533 -0.0560 -0.3868 -1.6868 -0.3730 1.5073 -4.4063 7 B :dxz -0.0049 -0.0016 0.2650 1.8151 -0.7886 1.2147 1.6581 8 B :fxxx 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034 9 B :fxyy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034 10 B :fxzz -0.0087 -0.0140 0.0292 -0.0071 -0.0850 0.0189 0.0558 11 B :fxxx -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716 12 B :fxyy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716 13 B :fxzz -0.0143 -0.2080 0.4495 -0.2189 -1.1072 -0.4051 0.3735 14 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448 15 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448 16 B :g500 -0.0007 0.0020 0.0378 0.1526 -0.0145 -0.0644 0.4060 17 F :px -0.9181 0.2569 0.2158 -0.3071 -0.0179 0.3173 0.3614 18 F :px -0.0038 0.0037 0.0427 -0.0587 0.1290 -0.5491 -0.2052 19 F :px 0.0316 -0.0177 -0.1915 0.1656 -0.6048 2.4982 0.8215 20 F :px 0.0347 0.1614 0.1979 -0.8979 1.6854 -3.7189 -1.7850 22 F :dxz 0.0065 0.0023 0.0055 -0.0030 0.0172 -0.0047 0.0106 23 F :dxz 0.0105 -0.0183 0.0479 0.0775 -0.1919 0.3267 0.4377 24 F :fxxx -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060 25 F :fxyy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060 26 F :fxzz -0.0012 0.0004 0.0008 0.0014 0.0028 -0.0111 0.0008 27 F :fxxx -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938 28 F :fxyy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938 29 F :fxzz -0.0055 0.0070 0.0130 -0.0352 0.1009 -0.3076 -0.1431 Orbital 8 9 10 11 1 B :px -0.0000 -0.1309 0.9930 0.5421 2 B :px 0.0000 1.0622 -2.2239 0.1732 3 B :px -0.0000 -0.8208 10.2026 2.1069 4 B :px 0.0000 0.2498 -1.2288 -0.0575 5 B :dxz 0.0000 -0.3508 0.0885 -0.6100 6 B :dxz 0.0000 3.7401 -0.5558 3.9299 7 B :dxz -0.0000 0.6859 0.1854 0.4557 8 B :fxxx -0.0265 0.0264 -0.0670 -0.0113 9 B :fxyy 0.0794 0.0264 -0.0670 -0.0113 10 B :fxzz -0.0000 0.1033 -0.1126 0.1258 11 B :fxxx 0.2177 0.0443 -1.5061 -0.2294 12 B :fxyy -0.6532 0.0443 -1.5061 -0.2294 13 B :fxzz 0.0000 1.8585 -1.3854 0.2867 14 B :g500 0.0033 -0.2323 0.0425 -0.3425 15 B :g500 -0.0100 -0.2323 0.0425 -0.3425 16 B :g500 0.0000 -0.0802 0.0245 -0.2362 17 F :px -0.0000 -0.3911 0.0618 -0.5705 18 F :px 0.0000 1.3366 -0.0577 -1.1210 19 F :px -0.0000 -5.9868 0.2410 4.6854 20 F :px 0.0000 -1.6927 -0.1634 -2.7162 21 F :dxz 0.0000 -0.0071 -0.0060 0.0133 22 F :dxz -0.0000 -0.0141 -0.0121 0.0730 23 F :dxz 0.0000 0.8920 -0.2273 1.4044 24 F :fxxx 0.0004 0.0071 0.0008 -0.0280 25 F :fxyy -0.0013 0.0071 0.0008 -0.0280 26 F :fxzz -0.0000 0.0143 0.0021 -0.0230 27 F :fxxx -0.0007 0.5100 -0.0145 -0.5534 28 F :fxyy 0.0020 0.5100 -0.0145 -0.5534 29 F :fxzz -0.0000 0.4109 0.0092 -0.6454 30 F :g500 0.0000 -0.0042 0.0019 -0.0144 31 F :g500 -0.0001 -0.0042 0.0019 -0.0144 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3422 -0.3885 -0.6480 0.0501 -1.1702 -0.7610 -0.0942 2 B :py 0.0022 -0.4102 0.9342 -0.6335 -2.0966 -1.3926 0.0774 3 B :py 0.1547 1.9297 -4.4848 3.3948 8.1996 7.8373 0.9060 4 B :py 0.0763 -1.2211 1.5645 -0.4731 -1.0957 -0.2356 0.1302 5 B :dyz -0.0194 0.0120 0.0751 0.2938 -0.0135 -0.1572 0.7187 6 B :dyz -0.0533 -0.0560 -0.3868 -1.6868 -0.3730 1.5073 -4.4063 7 B :dyz -0.0049 -0.0016 0.2650 1.8151 -0.7886 1.2147 1.6581 8 B :fxxy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034 9 B :fyyy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034 10 B :fyzz -0.0087 -0.0140 0.0292 -0.0071 -0.0850 0.0189 0.0558 11 B :fxxy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716 12 B :fyyy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716 13 B :fyzz -0.0143 -0.2080 0.4495 -0.2189 -1.1072 -0.4051 0.3735 14 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448 15 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448 16 B :g500 -0.0007 0.0020 0.0378 0.1526 -0.0145 -0.0644 0.4060 17 F :py -0.9181 0.2569 0.2158 -0.3071 -0.0179 0.3173 0.3614 18 F :py -0.0038 0.0037 0.0427 -0.0587 0.1290 -0.5491 -0.2052 19 F :py 0.0316 -0.0177 -0.1915 0.1656 -0.6048 2.4982 0.8215 20 F :py 0.0347 0.1614 0.1979 -0.8979 1.6854 -3.7189 -1.7850 22 F :dyz 0.0065 0.0023 0.0055 -0.0030 0.0172 -0.0047 0.0106 23 F :dyz 0.0105 -0.0183 0.0479 0.0775 -0.1919 0.3267 0.4377 24 F :fxxy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060 25 F :fyyy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060 26 F :fyzz -0.0012 0.0004 0.0008 0.0014 0.0028 -0.0111 0.0008 27 F :fxxy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938 28 F :fyyy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938 29 F :fyzz -0.0055 0.0070 0.0130 -0.0352 0.1009 -0.3076 -0.1431 Orbital 8 9 10 11 1 B :py -0.0000 -0.1309 0.9930 0.5421 2 B :py 0.0000 1.0622 -2.2239 0.1732 3 B :py -0.0000 -0.8208 10.2026 2.1069 4 B :py 0.0000 0.2498 -1.2288 -0.0575 5 B :dyz 0.0000 -0.3508 0.0885 -0.6100 6 B :dyz 0.0000 3.7401 -0.5558 3.9299 7 B :dyz -0.0000 0.6859 0.1854 0.4557 8 B :fxxy 0.0794 0.0264 -0.0670 -0.0113 9 B :fyyy -0.0265 0.0264 -0.0670 -0.0113 10 B :fyzz -0.0000 0.1033 -0.1126 0.1258 11 B :fxxy -0.6532 0.0443 -1.5061 -0.2294 12 B :fyyy 0.2177 0.0443 -1.5061 -0.2294 13 B :fyzz 0.0000 1.8585 -1.3854 0.2867 14 B :g500 -0.0100 -0.2323 0.0425 -0.3425 15 B :g500 0.0033 -0.2323 0.0425 -0.3425 16 B :g500 0.0000 -0.0802 0.0245 -0.2362 17 F :py 0.0000 -0.3911 0.0618 -0.5705 18 F :py 0.0000 1.3366 -0.0577 -1.1210 19 F :py -0.0000 -5.9868 0.2410 4.6854 20 F :py 0.0000 -1.6927 -0.1634 -2.7162 21 F :dyz 0.0000 -0.0071 -0.0060 0.0133 22 F :dyz 0.0000 -0.0141 -0.0121 0.0730 23 F :dyz 0.0000 0.8920 -0.2273 1.4044 24 F :fxxy -0.0013 0.0071 0.0008 -0.0280 25 F :fyyy 0.0004 0.0071 0.0008 -0.0280 26 F :fyzz 0.0000 0.0143 0.0021 -0.0230 27 F :fxxy 0.0020 0.5100 -0.0145 -0.5534 28 F :fyyy -0.0007 0.5100 -0.0145 -0.5534 29 F :fyzz 0.0000 0.4109 0.0092 -0.6454 30 F :g500 -0.0001 -0.0042 0.0019 -0.0144 31 F :g500 0.0000 -0.0042 0.0019 -0.0144 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2642 -0.6445 0.3024 -0.2422 1.5923 0.0000 -0.1748 2 B :dxy -1.5150 4.4683 -2.0912 1.6098 -6.9521 0.0000 0.9750 3 B :dxy 1.3248 -1.0876 0.4350 -0.0680 0.8539 0.0000 -0.0261 4 B :fxyz -0.0022 -0.0341 -0.1016 -0.0281 0.0476 0.0000 0.6430 5 B :fxyz 0.0351 0.3735 0.9517 0.8708 0.0063 -0.0000 0.0623 6 B :g500 0.1266 -0.3414 0.1558 -0.1149 0.7248 -0.2886 -0.1784 7 B :g500 0.1266 -0.3414 0.1558 -0.1149 0.7248 0.2886 -0.1784 8 B :g500 0.1289 -0.3304 0.1949 -0.0658 0.7377 -0.0000 0.5125 9 F :dxy 0.0019 0.0093 0.0083 0.0003 0.0022 -0.0000 0.0271 10 F :dxy 0.0057 0.0138 0.0061 -0.1337 0.0051 0.0000 0.0140 11 F :dxy 0.0170 0.0852 0.0183 -1.4558 -0.0705 -0.0000 -0.8177 13 F :fxyz 0.0021 -0.0000 0.0388 0.0289 -0.0065 0.0000 -0.1385 14 F :g500 0.0002 0.0005 0.0005 0.0289 0.0020 -0.0009 0.0235 15 F :g500 0.0002 0.0005 0.0005 0.0289 0.0020 0.0009 0.0235 16 F :g500 0.0002 0.0020 0.0022 0.0251 0.0021 0.0000 -0.0051 Orbital 8 9 10 1 B :dxy 0.0234 0.3537 0.0384 2 B :dxy 0.0570 5.3407 -1.3895 3 B :dxy 0.0271 -0.5035 0.0545 4 B :fxyz -0.7778 -0.0132 0.2126 5 B :fxyz 0.6978 -0.0469 -0.3491 6 B :g500 -0.0699 -0.6816 0.1384 7 B :g500 -0.0699 -0.6816 0.1384 8 B :g500 0.6006 -0.6925 0.1837 9 F :dxy -0.0088 -0.0276 -0.2393 10 F :dxy -0.0193 -0.0133 0.0233 11 F :dxy -0.5699 0.1589 0.9522 12 F :fxyz -0.0245 0.0026 0.0078 13 F :fxyz 0.2702 -0.0552 -0.0962 14 F :g500 -0.0055 -0.0186 -0.1511 15 F :g500 -0.0055 -0.0186 -0.1511 16 F :g500 -0.0189 -0.0083 -0.1545 Total CPU time used in SIRIUS : 2.30 seconds Total wall time used in SIRIUS : 0.82 seconds Date and time (Linux) : Wed Jan 22 12:41:46 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4214 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6575 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.4533127468653646 Iter. 1: Coupled cluster CC2 energy : -124.4531988364344102 Iter. 2: Coupled cluster CC2 energy : -124.4560749895236427 Iter. 3: Coupled cluster CC2 energy : -124.4567232801836525 Iter. 4: Coupled cluster CC2 energy : -124.4566428473914925 Iter. 5: Coupled cluster CC2 energy : -124.4566407506866739 Iter. 6: Coupled cluster CC2 energy : -124.4566462619872027 Iter. 7: Coupled cluster CC2 energy : -124.4566464377420942 Iter. 8: Coupled cluster CC2 energy : -124.4566462958835444 Iter. 9: Coupled cluster CC2 energy : -124.4566463029269272 CC2 energy converged to within 0.10D-07 is -124.456646302927 Final 2-norm of the CC vector function: 1.00221460D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083166601 Total MP2 energy: -124.4533127469 Total CC2 energy: -124.4566463029 +--------------------------------------------+ ! 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 0.3072642876 8.3610865842 2 0.3513641797 9.5611056911 3 0.5076883712 13.8149033280 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.149382015316277 @@ 1 2 -124.105282123237984 @@ 1 3 -123.948957931715313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2401 % Double Excitation Contribution : 2.7599 % ||T1||/||T2|| : 5.9358 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 | | 0.951413 | | 1 1 | 2 3 | 112 | | 0.212615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082276 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.034735 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.039812 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.050051 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.036059 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.036059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.033226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5006 % Double Excitation Contribution : 2.4994 % ||T1||/||T2|| : 6.2457 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 | | -0.230941 | | 1 1 | 2 3 | 112 | | 0.952338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070093 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.073628 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.039325 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.038025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197485 Printed all double excitations greater than 0.031619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0937 % Double Excitation Contribution : 2.9063 % ||T1||/||T2|| : 5.7800 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 | | 0.967153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048545 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.059457 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.040578 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.040355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034096 -------------------------- 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 0.2769127260 7.5351785791 2 0.3187507033 8.6736478538 3 0.4708046843 12.8112471529 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.179733576953680 @@ 1 2 -124.137895599660169 @@ 1 3 -123.985841618607097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4597 % Double Excitation Contribution (+/-): 0.1094 % / 0.4309 % ||T1||/||T2|| : 13.5675 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 | | 0.947409 | | 1 1 | 3 3 | 113 | | -0.224708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023165 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020221 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.018697 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017611 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.015813 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.015813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5528 % Double Excitation Contribution (+/-): 0.0617 % / 0.3855 % ||T1||/||T2|| : 14.9205 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 | | 0.967648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031174 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.015920 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.015447 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.021336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.013374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3203 % Double Excitation Contribution (+/-): 0.1262 % / 0.5535 % ||T1||/||T2|| : 12.0881 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 | | 0.249868 | | 1 1 | 3 3 | 113 | | 0.929145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.017211 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.039484 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016489 ******************************************************************************* -------------------------- 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 0.2578807228 7.0172914280 2 0.3816691152 10.3857449340 3 0.5690950091 15.4858629434 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.198765580144453 @@ 2 2 -124.074977187756772 @@ 2 3 -123.887551293869279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9765 % Double Excitation Contribution : 3.0235 % ||T1||/||T2|| : 5.6634 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 | | 0.923196 | | 2 1 | 2 3 | 64 | | 0.322764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065798 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.040002 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.052102 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037012 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0836 % Double Excitation Contribution : 2.9164 % ||T1||/||T2|| : 5.7696 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 | | -0.326108 | | 2 1 | 2 3 | 64 | | 0.905579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.078544 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071130 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.040834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.034155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3333 % Double Excitation Contribution : 3.6667 % ||T1||/||T2|| : 5.1257 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 | | 0.967189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.039528 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061039 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.039843 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.064957 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.058586 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046668 | | 2 1 1 1 | 17 35 2 2 | 48 90 | 14644 | -0.040528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196299 Printed all double excitations greater than 0.038297 ******************************************************************************* -------------------------- 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 0.1569305438 4.2702973224 2 0.3579301240 9.7397741243 3 0.5615965571 15.2818196868 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.299715759099769 @@ 2 2 -124.098716178933913 @@ 2 3 -123.895049745804556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6946 % Double Excitation Contribution (+/-): 0.0605 % / 0.2449 % ||T1||/||T2|| : 18.0663 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 | | 0.794562 | | 2 1 | 2 3 | 64 | | 0.588480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015823 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.012282 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.011393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3828 % Double Excitation Contribution (+/-): 0.0867 % / 0.5305 % ||T1||/||T2|| : 12.6895 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 | | -0.594885 | | 2 1 | 2 3 | 64 | | 0.774869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.018915 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.017720 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016644 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028747 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019974 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3987 % Double Excitation Contribution (+/-): 0.1017 % / 0.4996 % ||T1||/||T2|| : 12.8570 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 | | 0.979622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027661 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.022585 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017316 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.017006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015509 ******************************************************************************* -------------------------- 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 0.2578807228 7.0172914280 2 0.3816691152 10.3857449340 3 0.5690950091 15.4858629434 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.198765580144396 @@ 3 2 -124.074977187756801 @@ 3 3 -123.887551293869024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9765 % Double Excitation Contribution : 3.0235 % ||T1||/||T2|| : 5.6634 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 | | 0.923196 | | 3 1 | 2 3 | 64 | | 0.322764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065798 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.040002 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.052102 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037012 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0836 % Double Excitation Contribution : 2.9164 % ||T1||/||T2|| : 5.7696 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 | | -0.326108 | | 3 1 | 2 3 | 64 | | 0.905579 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.078544 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071130 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.040834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.034155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3333 % Double Excitation Contribution : 3.6667 % ||T1||/||T2|| : 5.1257 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 | | 0.967189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.039528 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061039 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.039843 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.064957 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.058586 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046668 | | 3 1 1 1 | 17 35 2 2 | 48 90 | 14644 | -0.040528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196299 Printed all double excitations greater than 0.038297 ******************************************************************************* -------------------------- 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 0.1569305438 4.2702973224 2 0.3579301240 9.7397741243 3 0.5615965571 15.2818196868 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.299715759099783 @@ 3 2 -124.098716178934069 @@ 3 3 -123.895049745804570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6946 % Double Excitation Contribution (+/-): 0.0605 % / 0.2449 % ||T1||/||T2|| : 18.0663 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 | | 0.794562 | | 3 1 | 2 3 | 64 | | 0.588480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015823 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.012282 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.011393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3828 % Double Excitation Contribution (+/-): 0.0867 % / 0.5305 % ||T1||/||T2|| : 12.6895 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 | | -0.594885 | | 3 1 | 2 3 | 64 | | 0.774869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.018915 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.017720 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.016644 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028747 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019974 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3987 % Double Excitation Contribution (+/-): 0.1017 % / 0.4996 % ||T1||/||T2|| : 12.8570 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 | | 0.979622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027661 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.022585 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.017316 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.017006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015509 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4945606543 13.4576799782 2 0.5710895436 15.5401369889 3 0.5724700985 15.5777037986 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.962085648665493 @@ 4 2 -123.885556759336581 @@ 4 3 -123.884176204443307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7321 % Double Excitation Contribution : 4.2679 % ||T1||/||T2|| : 4.7361 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 | | 0.975013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.102365 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.052464 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.052464 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.041358 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.074976 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.045662 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.059743 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.043435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1751 % Double Excitation Contribution : 4.8249 % ||T1||/||T2|| : 4.4414 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 | | 0.577824 | | 2 3 | 2 1 | 81 | | 0.353005 | | 3 2 | 1 1 | 49 | | -0.577824 | | 3 2 | 2 1 | 50 | | -0.353005 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.009205 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016374 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.013409 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.009205 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.016374 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.013409 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.016374 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.013409 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.009205 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016374 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.013409 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.009205 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.012287 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.012497 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.011540 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.011286 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.011438 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.015242 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.011374 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.010296 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.016009 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.010398 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.012407 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.008832 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.012287 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.012497 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.011540 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.011286 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.011438 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.015242 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.011374 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.010296 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.012928 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.016144 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010404 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.022135 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | 0.010756 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.015301 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.041955 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.031927 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031041 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.026092 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.014861 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012119 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.012174 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.022435 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.023032 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015398 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.014630 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008971 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.012928 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.016144 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.010404 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.022135 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | -0.010756 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.015301 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.041955 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.031211 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028127 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022607 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.014101 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.010390 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.041955 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.031211 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028127 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022607 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.014101 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.010390 | | 2 1 3 1 | 5 47 1 2 | 84 102 | 38090 | 0.008952 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.023150 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.023032 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013865 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | 0.012588 | | 2 1 3 1 | 26 48 1 2 | 105 103 | 38221 | 0.008834 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.041955 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.031927 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031041 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026092 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.014861 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.012119 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.016009 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.010398 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.012407 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.008832 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.012174 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.023150 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.023032 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013865 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | -0.012588 | | 3 2 2 2 | 23 2 1 1 | 71 167 | 45227 | -0.008834 | | 2 2 3 2 | 2 1 1 1 | 81 166 | 45127 | -0.008952 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.022435 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.023032 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015398 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.014630 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.008786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6572 % Double Excitation Contribution : 5.3428 % ||T1||/||T2|| : 4.2091 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 | | 0.578966 | | 2 3 | 2 1 | 81 | | 0.349822 | | 3 2 | 1 1 | 49 | | 0.578966 | | 3 2 | 2 1 | 50 | | 0.349822 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.048540 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.048540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194584 Printed all double excitations greater than 0.046229 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4825431469 13.1306669683 2 0.5580112331 15.1842580579 3 0.5702799425 15.5181066233 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.974103156023389 @@ 4 2 -123.898635069807554 @@ 4 3 -123.886366360400189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4894 % Double Excitation Contribution (+/-): 0.0808 % / 0.4298 % ||T1||/||T2|| : 13.9593 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 | | 0.979709 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027739 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.020449 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.017679 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.017735 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4964 % Double Excitation Contribution (+/-): 0.3951 % / 1.1085 % ||T1||/||T2|| : 8.0937 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 | | 0.570536 | | 2 3 | 2 1 | 81 | | 0.363696 | | 3 2 | 1 1 | 49 | | 0.570536 | | 3 2 | 2 1 | 50 | | 0.363696 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005077 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005077 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.004917 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006134 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005685 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009295 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007589 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009295 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007589 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.004917 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.006134 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.005685 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005364 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005982 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.006110 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.005336 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.005591 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005340 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.008609 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005320 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005536 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.007409 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007216 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006878 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005503 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.005004 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007418 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007930 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007505 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005100 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005611 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006206 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006376 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.005364 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.005982 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | -0.006110 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.005336 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.005591 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005340 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.008609 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005320 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.005536 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.007409 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007216 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006878 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005503 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.005004 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.005875 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006257 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006704 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.007820 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005039 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.009941 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.010773 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005114 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005246 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006956 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.007463 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.019741 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.014926 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015081 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.012883 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007447 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005942 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | 0.005062 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006200 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.010682 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.010417 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007834 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007274 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.005875 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006257 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006704 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.007820 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.005039 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.009941 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.010773 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.005114 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.005246 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006956 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.007463 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.017279 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013505 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013224 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010778 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.006788 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005034 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.017279 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013505 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011951 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013224 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009777 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010778 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007947 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006788 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | -0.005034 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009543 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010410 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005939 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006746 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006244 | | 2 1 3 1 | 26 48 1 2 | 105 103 | (+) 38221 | -0.005440 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.019741 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.014926 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015081 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.012883 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.007447 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005942 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.007418 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007930 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007505 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005100 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.005611 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006206 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.006376 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | 0.005062 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006200 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.009543 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010410 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006746 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.006244 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011951 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005939 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.010682 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.010417 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007834 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007274 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009777 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007947 | | 2 2 3 2 | 16 10 1 1 | 95 175 | (+) 46131 | 0.005440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.004905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2594 % Double Excitation Contribution (+/-): 0.4384 % / 1.3022 % ||T1||/||T2|| : 7.5134 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 | | -0.587667 | | 2 3 | 2 1 | 81 | | -0.357620 | | 3 2 | 1 1 | 49 | | 0.587667 | | 3 2 | 2 1 | 50 | | 0.357620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.015854 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010874 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010874 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.007029 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.006751 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.005970 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006751 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.005970 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006751 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.005970 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006751 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005970 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005595 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.006245 | | 4 1 1 1 | 2 45 2 2 | 18 100 | (-) 37804 | -0.006352 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.005687 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006077 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005868 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.009120 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005726 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005804 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.007949 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007753 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.007193 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005778 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007589 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.008121 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007623 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.005632 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006292 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006427 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005595 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.006245 | | 4 1 1 1 | 15 54 1 3 | 15 164 | (-) 44841 | 0.006352 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.005687 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.006077 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.005868 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.009120 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005726 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005804 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.007949 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.007753 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.007193 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005778 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.006161 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.006573 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.007056 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008208 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005290 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.010403 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.011250 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.005316 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.005466 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.007255 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.007777 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.023868 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.017334 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016220 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013667 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.007848 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006216 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006162 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.012833 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011648 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.008087 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007381 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006161 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006573 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007056 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.008208 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005290 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.010403 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.011250 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005316 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005466 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.007255 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.007777 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.018770 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.014742 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013858 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011085 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.006870 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.018770 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.014742 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013154 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013858 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010460 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011085 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008697 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.006870 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010241 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011690 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.006263 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006718 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.006392 | | 2 1 3 1 | 26 48 1 2 | 105 103 | (+) 38221 | -0.005864 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.023868 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017334 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016220 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.013667 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.007848 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006216 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.007589 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.008121 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007623 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005632 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.006292 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006427 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.006162 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.010241 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.011690 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006718 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006392 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.013154 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.006263 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.012833 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.011648 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.008087 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.007381 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010460 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008697 | | 2 2 3 2 | 16 10 1 1 | 95 175 | (+) 46131 | -0.005864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.005277 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4566463029269272 Iter. 1: Coupled cluster CCSD energy : -124.4550856292803473 Iter. 2: Coupled cluster CCSD energy : -124.4625313505661097 Iter. 3: Coupled cluster CCSD energy : -124.4628484340460943 Iter. 4: Coupled cluster CCSD energy : -124.4625271686025911 Iter. 5: Coupled cluster CCSD energy : -124.4625670648591012 Iter. 6: Coupled cluster CCSD energy : -124.4625588462613734 Iter. 7: Coupled cluster CCSD energy : -124.4625588288702289 Iter. 8: Coupled cluster CCSD energy : -124.4625591402136848 Iter. 9: Coupled cluster CCSD energy : -124.4625592334543711 Iter. 10: Coupled cluster CCSD energy : -124.4625592062879207 Iter. 11: Coupled cluster CCSD energy : -124.4625592177377058 Iter. 12: Coupled cluster CCSD energy : -124.4625592185597043 CCSD energy converged to within 0.10D-07 is -124.462559218560 Final 2-norm of the CC vector function: 1.61843884D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083166601 Total RSTAR energy: -124.4566463029 Total CCSD energy: -124.4625592186 +--------------------------------------------+ ! 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 0.3081711255 8.3857628995 2 0.3498025818 9.5186124509 3 0.5042296223 13.7207859834 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.154388093018724 @@ 1 2 -124.112756636764644 @@ 1 3 -123.958329596224928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4445 % Double Excitation Contribution : 4.5555 % ||T1||/||T2|| : 4.5773 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 | | 0.946198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092778 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.046193 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.069980 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067252 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050044 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.045684 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.045684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9448 % Double Excitation Contribution : 5.0552 % ||T1||/||T2|| : 4.3338 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 | | -0.203036 | | 1 1 | 2 3 | 112 | | 0.944031 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.092703 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.089758 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057987 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.064819 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.047088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4561 % Double Excitation Contribution : 11.5439 % ||T1||/||T2|| : 2.7681 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 | | 0.923671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.080609 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.117258 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.154553 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.117258 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.154553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.188102 Printed all double excitations greater than 0.067953 -------------------------- 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 0.2802089133 7.6248723984 2 0.3219189020 8.7598589255 3 0.4725566894 12.8589216361 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.182350305277453 @@ 1 2 -124.140640316604831 @@ 1 3 -123.990002529166020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1253 % / 0.7623 % ||T1||/||T2|| : 10.5671 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 | | 0.948715 | | 1 1 | 3 3 | 113 | | -0.222198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028714 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.026168 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023524 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027326 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.021002 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.021002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1864 % Double Excitation Contribution (+/-): 0.0624 % / 0.7512 % ||T1||/||T2|| : 11.0416 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 | | 0.968525 | | 1 1 | 6 3 | 116 | | -0.199664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040600 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026448 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022745 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.025756 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8845 % Double Excitation Contribution (+/-): 0.1367 % / 0.9788 % ||T1||/||T2|| : 9.4153 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 | | 0.240120 | | 1 1 | 3 3 | 113 | | 0.930557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.051205 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.023097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021123 ******************************************************************************* -------------------------- 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 0.2572102073 6.9990457736 2 0.3816921235 10.3863710221 3 0.5589839842 15.2107279622 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.205349011257908 @@ 2 2 -124.080867095071753 @@ 2 3 -123.903575234326524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7844 % Double Excitation Contribution : 5.2156 % ||T1||/||T2|| : 4.2630 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 | | 0.911075 | | 2 1 | 2 3 | 64 | | 0.323435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086668 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.046643 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076557 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.047467 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3787 % Double Excitation Contribution : 5.6213 % ||T1||/||T2|| : 4.0975 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 | | -0.318605 | | 2 1 | 2 3 | 64 | | 0.891193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.093658 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114616 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.066201 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.049185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3992 % Double Excitation Contribution : 16.6008 % ||T1||/||T2|| : 2.2414 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 | | 0.891029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.109795 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.201249 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089274 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.092332 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.090977 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.197045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.182646 Printed all double excitations greater than 0.081488 ******************************************************************************* -------------------------- 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 0.1607902960 4.3753265205 2 0.3591442666 9.7728126263 3 0.5607553616 15.2589295910 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.301768922604950 @@ 2 2 -124.103414951919930 @@ 2 3 -123.901803857007394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4773 % Double Excitation Contribution (+/-): 0.0643 % / 0.4583 % ||T1||/||T2|| : 13.7957 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 | | 0.794679 | | 2 1 | 2 3 | 64 | | 0.586528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024075 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016603 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015675 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8856 % Double Excitation Contribution (+/-): 0.0962 % / 1.0181 % ||T1||/||T2|| : 9.4201 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 | | -0.590631 | | 2 1 | 2 3 | 64 | | 0.774851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022576 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023063 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.021610 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.043613 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028259 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4458 % Double Excitation Contribution (+/-): 0.1140 % / 1.4401 % ||T1||/||T2|| : 7.9588 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 | | 0.978009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027217 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040017 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.033422 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027566 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.027116 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025328 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033700 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.032050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024933 ******************************************************************************* -------------------------- 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 0.2572102073 6.9990457736 2 0.3816921235 10.3863710221 3 0.5589839842 15.2107279622 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.205349011257908 @@ 3 2 -124.080867095071710 @@ 3 3 -123.903575234326496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7844 % Double Excitation Contribution : 5.2156 % ||T1||/||T2|| : 4.2630 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 | | 0.911075 | | 3 1 | 2 3 | 64 | | 0.323435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086668 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.046643 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076557 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.047467 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.054608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3787 % Double Excitation Contribution : 5.6213 % ||T1||/||T2|| : 4.0975 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 | | -0.318605 | | 3 1 | 2 3 | 64 | | 0.891193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.093658 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114616 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.066201 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.049185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3992 % Double Excitation Contribution : 16.6008 % ||T1||/||T2|| : 2.2414 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 | | 0.891029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.109795 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.201249 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089274 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.092332 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.090977 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.197045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.182646 Printed all double excitations greater than 0.081488 ******************************************************************************* -------------------------- 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 0.1607902960 4.3753265205 2 0.3591442666 9.7728126263 3 0.5607553616 15.2589295910 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.301768922604950 @@ 3 2 -124.103414951919859 @@ 3 3 -123.901803857007380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4773 % Double Excitation Contribution (+/-): 0.0643 % / 0.4583 % ||T1||/||T2|| : 13.7957 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 | | 0.794679 | | 3 1 | 2 3 | 64 | | 0.586528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024075 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016603 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015675 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8856 % Double Excitation Contribution (+/-): 0.0962 % / 1.0181 % ||T1||/||T2|| : 9.4201 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 | | -0.590631 | | 3 1 | 2 3 | 64 | | 0.774851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022576 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023063 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.021610 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.043613 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028259 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4458 % Double Excitation Contribution (+/-): 0.1140 % / 1.4401 % ||T1||/||T2|| : 7.9588 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 | | 0.978009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.027217 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040017 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.033422 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027566 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.027116 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025328 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033700 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.032050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024933 ******************************************************************************* -------------------------- 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 0.4545371349 12.3685846154 2 0.5463918894 14.8680796329 3 0.5736523446 15.6098743520 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.008022083662809 @@ 4 2 -123.916167329113051 @@ 4 3 -123.888906873953673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1200 % Double Excitation Contribution : 45.8800 % ||T1||/||T2|| : 1.0861 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 | | 0.714668 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.408754 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.325631 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.325631 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.216060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.147133 Printed all double excitations greater than 0.135470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.2885 % Double Excitation Contribution : 34.7115 % ||T1||/||T2|| : 1.3715 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 | | 0.308671 | | 2 3 | 2 1 | 81 | | 0.184556 | | 3 2 | 1 1 | 49 | | 0.308671 | | 3 2 | 2 1 | 50 | | 0.184556 | | 4 1 | 1 3 | 33 | | 0.619791 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.344941 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.267630 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.267630 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.134896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.161603 Printed all double excitations greater than 0.117833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8078 % Double Excitation Contribution : 6.1922 % ||T1||/||T2|| : 3.8922 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 | | 0.566780 | | 2 3 | 2 1 | 81 | | 0.357151 | | 3 2 | 1 1 | 49 | | -0.566780 | | 3 2 | 2 1 | 50 | | -0.357151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.057947 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.057947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193709 Printed all double excitations greater than 0.049768 ******************************************************************************* -------------------------- 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 0.4824007477 13.1267920893 2 0.4849471671 13.1960836857 3 0.5586230854 15.2009074061 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.980158470840962 @@ 4 2 -123.977612051453178 @@ 4 3 -123.903936133132888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8633 % Double Excitation Contribution (+/-): 0.0945 % / 1.0422 % ||T1||/||T2|| : 9.3259 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 | | 0.979092 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.023402 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.023402 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.042226 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.030948 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031038 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.027670 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.9085 % Double Excitation Contribution (+/-): 0.5515 % / 73.5400 % ||T1||/||T2|| : 0.5913 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 | | -0.296526 | | 2 3 | 2 1 | 81 | | -0.193916 | | 3 2 | 1 1 | 49 | | 0.296526 | | 3 2 | 2 1 | 50 | | 0.193916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.518894 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.418333 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.418333 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.273745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.101801 Printed all double excitations greater than 0.172153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1061 % Double Excitation Contribution (+/-): 0.3709 % / 1.5230 % ||T1||/||T2|| : 7.1974 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 | | 0.564576 | | 2 3 | 2 1 | 81 | | 0.369835 | | 3 2 | 1 1 | 49 | | 0.564576 | | 3 2 | 2 1 | 50 | | 0.369835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030091 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.030091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027524 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4625592185597043 Iter. 1: Coupled cluster CC3 energy : -124.4740267351119059 Iter. 2: Coupled cluster CC3 energy : -124.4738413867344349 Iter. 3: Coupled cluster CC3 energy : -124.4742552572763117 Iter. 4: Coupled cluster CC3 energy : -124.4743556126769448 Iter. 5: Coupled cluster CC3 energy : -124.4743401367402953 Iter. 6: Coupled cluster CC3 energy : -124.4743409503275302 Iter. 7: Coupled cluster CC3 energy : -124.4743414974102507 Iter. 8: Coupled cluster CC3 energy : -124.4743413162588723 Iter. 9: Coupled cluster CC3 energy : -124.4743413260370204 CC3 energy converged to within 0.10D-07 is -124.474341326037 Final 2-norm of the CC vector function: 8.40461304D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083166601 Total RSTAR energy: -124.4625592186 Total CC3 energy: -124.4743413260 +--------------------------------------------+ ! 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= 0.504230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3033969936 8.2558521601 2 0.3473909036 9.4529873496 3 0.4928715917 13.4117182482 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.170944332470825 @@ 1 2 -124.126950422411412 @@ 1 3 -123.981469734325429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5744 % Double Excitation Contribution : 5.4256 % ||T1||/||T2|| : 4.1751 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 | | 0.940555 | | 1 1 | 2 3 | 112 | | 0.199569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102342 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071544 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.073979 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049684 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055849 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194499 Printed all double excitations greater than 0.046586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2365 % Double Excitation Contribution : 5.7635 % ||T1||/||T2|| : 4.0436 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 | | -0.199117 | | 1 1 | 2 3 | 112 | | 0.941201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097560 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.092224 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059663 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.065883 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.049114 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.049054 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.049114 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.049054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194151 Printed all double excitations greater than 0.048015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.7349 % Double Excitation Contribution : 37.2651 % ||T1||/||T2|| : 1.2975 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 | | 0.769907 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.237694 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.321034 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.237694 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.321034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.158411 Printed all double excitations greater than 0.122090 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= 0.492872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303433 8.256829 2 0.347405 9.453382 3 0.492941 13.413600 Converged root to diff. -0.000069 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.981400583457400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5781 % Double Excitation Contribution : 5.4219 % ||T1||/||T2|| : 4.1766 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 | | 0.940580 | | 1 1 | 2 3 | 112 | | 0.199528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.102287 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071543 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.073950 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049691 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055814 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2374 % Double Excitation Contribution : 5.7626 % ||T1||/||T2|| : 4.0439 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 | | -0.199136 | | 1 1 | 2 3 | 112 | | 0.941203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097559 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.092224 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059663 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.065882 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.049081 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.049049 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.049081 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.049049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194152 Printed all double excitations greater than 0.048011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8609 % Double Excitation Contribution : 37.1391 % ||T1||/||T2|| : 1.3010 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 | | 0.770710 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.237226 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.320446 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.237226 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.320446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.158570 Printed all double excitations greater than 0.121884 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= 0.347405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303859 8.268412 2 0.347632 9.459538 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= 0.347632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303858 8.268399 2 0.347631 9.459531 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.126709931868604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6307 % Double Excitation Contribution : 5.3693 % ||T1||/||T2|| : 4.1981 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 | | 0.940946 | | 1 1 | 2 3 | 112 | | 0.199021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101662 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071448 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.073569 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049731 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055226 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2747 % Double Excitation Contribution : 5.7253 % ||T1||/||T2|| : 4.0579 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 | | -0.199324 | | 1 1 | 2 3 | 112 | | 0.941346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097202 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.092039 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059569 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.065818 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.048793 | | 2 2 1 1 | 2 2 3 3 | 64 64 | 27958 | -0.048884 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.048793 | | 3 3 1 1 | 2 2 3 3 | 64 64 | 41488 | -0.048884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194190 Printed all double excitations greater than 0.047855 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303979 8.271677 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303978 8.271670 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.170363027406424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6449 % Double Excitation Contribution : 5.3551 % ||T1||/||T2|| : 4.2040 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 | | 0.941023 | | 1 1 | 2 3 | 112 | | 0.198971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101478 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071446 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.073465 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049750 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.055071 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.055071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046282 -------------------------- 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= 0.472557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2763064748 7.5186816443 2 0.3204118408 8.7188497051 3 0.4691742517 12.7668808238 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.198034851281022 @@ 1 2 -124.153929485249009 @@ 1 3 -124.005167074361822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9194 % Double Excitation Contribution (+/-): 0.1638 % / 0.9168 % ||T1||/||T2|| : 9.5677 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 | | 0.950260 | | 1 1 | 3 3 | 113 | | -0.217175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031053 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027876 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024405 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027896 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025656 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0653 % Double Excitation Contribution (+/-): 0.0788 % / 0.8559 % ||T1||/||T2|| : 10.2949 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 | | 0.970289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042952 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026784 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.024267 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.026103 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6481 % Double Excitation Contribution (+/-): 0.1729 % / 1.1790 % ||T1||/||T2|| : 8.5423 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 | | 0.227338 | | 1 1 | 3 3 | 113 | | 0.934151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055494 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.023947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023254 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= 0.469174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276312 7.518838 2 0.320414 8.718919 3 0.469178 12.766995 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.005162883553183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9194 % Double Excitation Contribution (+/-): 0.1638 % / 0.9168 % ||T1||/||T2|| : 9.5678 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 | | 0.950258 | | 1 1 | 3 3 | 113 | | -0.217179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031052 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027876 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024404 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027896 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025656 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0653 % Double Excitation Contribution (+/-): 0.0788 % / 0.8559 % ||T1||/||T2|| : 10.2948 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 | | 0.970287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042953 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026784 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.024267 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.026103 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6481 % Double Excitation Contribution (+/-): 0.1729 % / 1.1790 % ||T1||/||T2|| : 8.5423 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 | | 0.227348 | | 1 1 | 3 3 | 113 | | 0.934148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.055494 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.023947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023254 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= 0.320414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276687 7.529041 2 0.320609 8.724213 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= 0.320609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276687 7.529033 2 0.320609 8.724209 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.153732520393703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.1617 % / 0.9080 % ||T1||/||T2|| : 9.6170 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 | | 0.950175 | | 1 1 | 3 3 | 113 | | -0.217462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.030879 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027784 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024368 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027881 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025386 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0717 % Double Excitation Contribution (+/-): 0.0779 % / 0.8504 % ||T1||/||T2|| : 10.3307 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 | | 0.970202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042804 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026772 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.024185 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.026068 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.021711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019270 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276787 7.531763 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276787 7.531759 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.197554249743789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9327 % Double Excitation Contribution (+/-): 0.1612 % / 0.9061 % ||T1||/||T2|| : 9.6280 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 | | 0.950179 | | 1 1 | 3 3 | 113 | | -0.217499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.030841 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027748 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.024347 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027877 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025339 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020662 ******************************************************************************* -------------------------- 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= 0.558984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2546476630 6.9293153971 2 0.3789915608 10.3128849738 3 0.5495482016 14.9539672561 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.219693662999418 @@ 2 2 -124.095349765217037 @@ 2 3 -123.924793124419864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0508 % Double Excitation Contribution : 5.9492 % ||T1||/||T2|| : 3.9760 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 | | 0.910200 | | 2 1 | 2 3 | 64 | | 0.314846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.096159 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080806 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.051137 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193960 Printed all double excitations greater than 0.048782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4219 % Double Excitation Contribution : 6.5781 % ||T1||/||T2|| : 3.7685 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 | | -0.309402 | | 2 1 | 2 3 | 64 | | 0.889516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104981 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124387 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068826 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193310 Printed all double excitations greater than 0.051296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4901 % Double Excitation Contribution : 30.5099 % ||T1||/||T2|| : 1.5092 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 | | 0.810826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.227609 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.252258 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.120354 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.207483 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.242010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.166721 Printed all double excitations greater than 0.110472 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= 0.549548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254667 6.929842 2 0.379009 10.313368 3 0.549598 14.955325 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.924743235700049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0515 % Double Excitation Contribution : 5.9485 % ||T1||/||T2|| : 3.9763 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 | | 0.910197 | | 2 1 | 2 3 | 64 | | 0.314870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.096134 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080801 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.051127 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193960 Printed all double excitations greater than 0.048779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4219 % Double Excitation Contribution : 6.5781 % ||T1||/||T2|| : 3.7685 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 | | -0.309403 | | 2 1 | 2 3 | 64 | | 0.889516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104968 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124396 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068828 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193310 Printed all double excitations greater than 0.051296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5571 % Double Excitation Contribution : 30.4429 % ||T1||/||T2|| : 1.5116 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 | | 0.811219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.227141 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.252011 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.120290 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.207052 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.241813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.166802 Printed all double excitations greater than 0.110350 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= 0.379009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255032 6.939783 2 0.379353 10.322708 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= 0.379353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255032 6.939767 2 0.379352 10.322692 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.094989349235135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0982 % Double Excitation Contribution : 5.9018 % ||T1||/||T2|| : 3.9930 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 | | 0.910307 | | 2 1 | 2 3 | 64 | | 0.315297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.095495 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080581 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.050915 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4875 % Double Excitation Contribution : 6.5125 % ||T1||/||T2|| : 3.7888 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 | | -0.309776 | | 2 1 | 2 3 | 64 | | 0.889713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104018 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.123750 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068697 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.051805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193378 Printed all double excitations greater than 0.051039 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255269 6.946228 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255269 6.946218 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.219072517674732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1271 % Double Excitation Contribution : 5.8729 % ||T1||/||T2|| : 4.0034 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 | | 0.910412 | | 2 1 | 2 3 | 64 | | 0.315472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.095103 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080444 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.050788 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048468 ******************************************************************************* -------------------------- 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= 0.560755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1605530035 4.3688694642 2 0.3564394710 9.6992113921 3 0.5569928938 15.1565476348 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.313788322541939 @@ 2 2 -124.117901855068681 @@ 2 3 -123.917348432260084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3858 % Double Excitation Contribution (+/-): 0.0769 % / 0.5373 % ||T1||/||T2|| : 12.7207 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 | | 0.797954 | | 2 1 | 2 3 | 64 | | 0.581671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026854 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017063 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016723 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution (+/-): 0.1265 % / 1.1823 % ||T1||/||T2|| : 8.6835 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 | | -0.585466 | | 2 1 | 2 3 | 64 | | 0.777688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023518 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023079 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026868 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.047682 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029038 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6536 % Double Excitation Contribution (+/-): 0.1673 % / 3.1791 % ||T1||/||T2|| : 5.3743 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 | | 0.970973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.070756 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.049933 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040680 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.037472 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.074582 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.058498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036586 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= 0.556993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160557 4.368970 2 0.356444 9.699327 3 0.556997 15.156671 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.917343894643025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3858 % Double Excitation Contribution (+/-): 0.0769 % / 0.5373 % ||T1||/||T2|| : 12.7207 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 | | 0.797951 | | 2 1 | 2 3 | 64 | | 0.581676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026854 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017063 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016723 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution (+/-): 0.1265 % / 1.1823 % ||T1||/||T2|| : 8.6835 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 | | -0.585468 | | 2 1 | 2 3 | 64 | | 0.777687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023518 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023079 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026868 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.047681 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029039 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6536 % Double Excitation Contribution (+/-): 0.1673 % / 3.1791 % ||T1||/||T2|| : 5.3743 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 | | 0.970973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.070755 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.049933 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040680 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.037472 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.074582 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.058497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036586 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= 0.356444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160815 4.376003 2 0.356833 9.709933 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= 0.356833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160815 4.375994 2 0.356833 9.709923 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.117508207818560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3914 % Double Excitation Contribution (+/-): 0.0762 % / 0.5324 % ||T1||/||T2|| : 12.7791 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 | | 0.797735 | | 2 1 | 2 3 | 64 | | 0.582010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026668 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017008 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016681 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7063 % Double Excitation Contribution (+/-): 0.1243 % / 1.1695 % ||T1||/||T2|| : 8.7347 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 | | -0.585833 | | 2 1 | 2 3 | 64 | | 0.777500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023430 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023081 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026472 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.047423 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028982 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.029609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022749 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161036 4.382025 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161036 4.382020 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.313305045403354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3962 % Double Excitation Contribution (+/-): 0.0756 % / 0.5282 % ||T1||/||T2|| : 12.8305 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 | | 0.797620 | | 2 1 | 2 3 | 64 | | 0.582208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026509 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016968 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016641 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015541 ******************************************************************************* -------------------------- 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= 0.558984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2546476630 6.9293153971 2 0.3789915608 10.3128849738 3 0.5495482016 14.9539672561 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.219693662999390 @@ 3 2 -124.095349765216937 @@ 3 3 -123.924793124419807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0508 % Double Excitation Contribution : 5.9492 % ||T1||/||T2|| : 3.9760 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 | | 0.910200 | | 3 1 | 2 3 | 64 | | 0.314846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.096159 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080806 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.051137 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193960 Printed all double excitations greater than 0.048782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4219 % Double Excitation Contribution : 6.5781 % ||T1||/||T2|| : 3.7685 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 | | -0.309402 | | 3 1 | 2 3 | 64 | | 0.889516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104981 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124387 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068826 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193310 Printed all double excitations greater than 0.051296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4901 % Double Excitation Contribution : 30.5099 % ||T1||/||T2|| : 1.5092 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 | | 0.810826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.227609 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.252258 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.120354 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.207483 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.242010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.166721 Printed all double excitations greater than 0.110472 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= 0.549548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254667 6.929842 2 0.379009 10.313368 3 0.549598 14.955325 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.924743235699992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0515 % Double Excitation Contribution : 5.9485 % ||T1||/||T2|| : 3.9763 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 | | 0.910197 | | 3 1 | 2 3 | 64 | | 0.314870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.096134 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080801 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.051127 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193960 Printed all double excitations greater than 0.048779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4219 % Double Excitation Contribution : 6.5781 % ||T1||/||T2|| : 3.7685 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 | | -0.309403 | | 3 1 | 2 3 | 64 | | 0.889516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104968 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.124396 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068828 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193310 Printed all double excitations greater than 0.051296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5571 % Double Excitation Contribution : 30.4429 % ||T1||/||T2|| : 1.5116 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 | | 0.811219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.227141 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.252011 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.120290 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.207052 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.241813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.166802 Printed all double excitations greater than 0.110350 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= 0.379009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255032 6.939783 2 0.379353 10.322708 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= 0.379353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255032 6.939767 2 0.379352 10.322692 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.094989349235036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0982 % Double Excitation Contribution : 5.9018 % ||T1||/||T2|| : 3.9930 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 | | 0.910307 | | 3 1 | 2 3 | 64 | | 0.315297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.095495 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080581 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.050915 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4875 % Double Excitation Contribution : 6.5125 % ||T1||/||T2|| : 3.7888 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 | | -0.309776 | | 3 1 | 2 3 | 64 | | 0.889713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.104018 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.123750 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.068697 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.051805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193378 Printed all double excitations greater than 0.051039 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255269 6.946228 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255269 6.946218 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.219072517674704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1271 % Double Excitation Contribution : 5.8729 % ||T1||/||T2|| : 4.0034 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 | | 0.910412 | | 3 1 | 2 3 | 64 | | 0.315472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.095103 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.080444 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.050788 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048468 ******************************************************************************* -------------------------- 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= 0.560755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1605530035 4.3688694642 2 0.3564394710 9.6992113921 3 0.5569928938 15.1565476348 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.313788322541896 @@ 3 2 -124.117901855068581 @@ 3 3 -123.917348432259999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3858 % Double Excitation Contribution (+/-): 0.0769 % / 0.5373 % ||T1||/||T2|| : 12.7207 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 | | 0.797954 | | 3 1 | 2 3 | 64 | | 0.581671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026854 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017063 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016723 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution (+/-): 0.1265 % / 1.1823 % ||T1||/||T2|| : 8.6835 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 | | -0.585466 | | 3 1 | 2 3 | 64 | | 0.777688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023518 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023079 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026868 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.047682 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029038 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6536 % Double Excitation Contribution (+/-): 0.1673 % / 3.1791 % ||T1||/||T2|| : 5.3743 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 | | 0.970973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.070756 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.049933 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040680 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.037472 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.074582 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.058498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036586 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= 0.556993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160557 4.368970 2 0.356444 9.699327 3 0.556997 15.156671 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.917343894642954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3858 % Double Excitation Contribution (+/-): 0.0769 % / 0.5373 % ||T1||/||T2|| : 12.7207 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 | | 0.797951 | | 3 1 | 2 3 | 64 | | 0.581676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026854 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017063 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016723 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution (+/-): 0.1265 % / 1.1823 % ||T1||/||T2|| : 8.6835 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 | | -0.585468 | | 3 1 | 2 3 | 64 | | 0.777687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023518 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023079 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026868 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.047681 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029039 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6536 % Double Excitation Contribution (+/-): 0.1673 % / 3.1791 % ||T1||/||T2|| : 5.3743 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 | | 0.970973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.070755 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.049933 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040680 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.037472 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.074582 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.058497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036586 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= 0.356444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160815 4.376003 2 0.356833 9.709933 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= 0.356833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160815 4.375994 2 0.356833 9.709923 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.117508207818474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3914 % Double Excitation Contribution (+/-): 0.0762 % / 0.5324 % ||T1||/||T2|| : 12.7791 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 | | 0.797735 | | 3 1 | 2 3 | 64 | | 0.582010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026668 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017008 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016681 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7063 % Double Excitation Contribution (+/-): 0.1243 % / 1.1695 % ||T1||/||T2|| : 8.7347 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 | | -0.585833 | | 3 1 | 2 3 | 64 | | 0.777500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.023430 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.023081 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026472 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.047423 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028982 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.029609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022749 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161036 4.382025 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161036 4.382020 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.313305045403311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3962 % Double Excitation Contribution (+/-): 0.0756 % / 0.5282 % ||T1||/||T2|| : 12.8305 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 | | 0.797620 | | 3 1 | 2 3 | 64 | | 0.582208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026509 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016968 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016641 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.018027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015541 ******************************************************************************* -------------------------- 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= 0.573652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4337213150 11.8021573425 2 0.5327155776 14.4959282556 3 0.5690764662 15.4853583674 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.040620011038527 @@ 4 2 -123.941625748477620 @@ 4 3 -123.905264859807630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1461 % Double Excitation Contribution : 62.8539 % ||T1||/||T2|| : 0.7688 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 | | 0.583543 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.488189 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382410 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382410 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.248257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.121895 Printed all double excitations greater than 0.158561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2621 % Double Excitation Contribution : 31.7379 % ||T1||/||T2|| : 1.4666 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 | | 0.212528 | | 3 2 | 1 1 | 49 | | 0.212528 | | 4 1 | 1 3 | 33 | | 0.746616 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.328208 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.246232 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.246232 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.112869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.165242 Printed all double excitations greater than 0.112673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9948 % Double Excitation Contribution : 9.0052 % ||T1||/||T2|| : 3.1788 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 | | 0.557368 | | 2 3 | 2 1 | 81 | | 0.353321 | | 3 2 | 1 1 | 49 | | -0.557368 | | 3 2 | 2 1 | 50 | | -0.353321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.075184 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.075184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060017 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= 0.569076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433757 11.803134 2 0.532737 14.496500 3 0.569086 15.485624 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.905255111412615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1643 % Double Excitation Contribution : 62.8357 % ||T1||/||T2|| : 0.7691 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 | | 0.583718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.488112 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382352 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382352 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.248230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.121925 Printed all double excitations greater than 0.158538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2474 % Double Excitation Contribution : 31.7526 % ||T1||/||T2|| : 1.4661 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 | | 0.212543 | | 3 2 | 1 1 | 49 | | 0.212543 | | 4 1 | 1 3 | 33 | | 0.746505 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.328302 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.246305 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.246305 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.112917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.165224 Printed all double excitations greater than 0.112699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9988 % Double Excitation Contribution : 9.0012 % ||T1||/||T2|| : 3.1796 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 | | 0.557391 | | 2 3 | 2 1 | 81 | | 0.353316 | | 3 2 | 1 1 | 49 | | -0.557391 | | 3 2 | 2 1 | 50 | | -0.353316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.075176 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.075176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190787 Printed all double excitations greater than 0.060004 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= 0.532737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434041 11.810864 2 0.532917 14.501398 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= 0.532917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434040 11.810827 2 0.532916 14.501376 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.941425529300204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3393 % Double Excitation Contribution : 62.6607 % ||T1||/||T2|| : 0.7719 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 | | 0.585208 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.487197 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.381875 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.381875 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.248071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.122212 Printed all double excitations greater than 0.158317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.1905 % Double Excitation Contribution : 31.8095 % ||T1||/||T2|| : 1.4641 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 | | 0.213442 | | 3 2 | 1 1 | 49 | | 0.213442 | | 4 1 | 1 3 | 33 | | 0.745400 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.328546 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.246728 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.246728 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.113385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.165155 Printed all double excitations greater than 0.112800 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434771 11.830725 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434766 11.830586 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.039575293371513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7882 % Double Excitation Contribution : 62.2118 % ||T1||/||T2|| : 0.7794 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 | | 0.589027 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.484927 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.380611 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.380611 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.247605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.122944 Printed all double excitations greater than 0.157749 ******************************************************************************* -------------------------- 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= 0.558623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4480252234 12.1913864908 2 0.4800814503 13.0636807970 3 0.5556135021 15.1190124767 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.026316102596311 @@ 4 2 -123.994259875705694 @@ 4 3 -123.918727823980021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2889 % Double Excitation Contribution (+/-): 0.7815 % / 84.9296 % ||T1||/||T2|| : 0.4083 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 | | -0.219814 | | 2 3 | 2 1 | 81 | | -0.144463 | | 3 2 | 1 1 | 49 | | 0.219814 | | 3 2 | 2 1 | 50 | | 0.144463 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.559760 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.446672 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.446672 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.075601 Printed all double excitations greater than 0.185161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6458 % Double Excitation Contribution (+/-): 0.1228 % / 1.2314 % ||T1||/||T2|| : 8.5350 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 | | 0.978487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027711 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027711 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045585 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.031680 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032035 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.029175 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2430 % Double Excitation Contribution (+/-): 0.5288 % / 2.2282 % ||T1||/||T2|| : 5.9390 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 | | 0.561815 | | 2 3 | 2 1 | 81 | | 0.368297 | | 3 2 | 1 1 | 49 | | 0.561815 | | 3 2 | 2 1 | 50 | | 0.368297 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.038744 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.038744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033208 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= 0.555614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448056 12.192223 2 0.480084 13.063756 3 0.555605 15.118790 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.918735993129076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2889 % Double Excitation Contribution (+/-): 0.7815 % / 84.9296 % ||T1||/||T2|| : 0.4083 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 | | -0.219814 | | 2 3 | 2 1 | 81 | | -0.144463 | | 3 2 | 1 1 | 49 | | 0.219814 | | 3 2 | 2 1 | 50 | | 0.144463 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.559760 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.446672 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.446672 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.075601 Printed all double excitations greater than 0.185161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6458 % Double Excitation Contribution (+/-): 0.1228 % / 1.2314 % ||T1||/||T2|| : 8.5350 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 | | 0.978484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027710 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027710 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045585 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.031680 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032035 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.029175 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2430 % Double Excitation Contribution (+/-): 0.5288 % / 2.2282 % ||T1||/||T2|| : 5.9390 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 | | 0.561814 | | 2 3 | 2 1 | 81 | | 0.368297 | | 3 2 | 1 1 | 49 | | 0.561814 | | 3 2 | 2 1 | 50 | | 0.368297 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.038744 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.038744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033208 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= 0.480084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448931 12.216044 2 0.480212 13.067244 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= 0.480212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448930 12.216011 2 0.480212 13.067241 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.994129037961613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4352 % Double Excitation Contribution (+/-): 0.7740 % / 84.7907 % ||T1||/||T2|| : 0.4107 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 | | -0.220896 | | 2 3 | 2 1 | 81 | | -0.145273 | | 3 2 | 1 1 | 49 | | 0.220896 | | 3 2 | 2 1 | 50 | | 0.145273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.558937 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.446485 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.446485 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.075987 Printed all double excitations greater than 0.185002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6515 % Double Excitation Contribution (+/-): 0.1219 % / 1.2266 % ||T1||/||T2|| : 8.5530 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 | | 0.978501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027648 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027648 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.045479 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.031648 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032010 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.029132 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.027606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023225 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449275 12.225404 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449272 12.225316 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.025069206792978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4890 % Double Excitation Contribution (+/-): 0.7713 % / 84.7397 % ||T1||/||T2|| : 0.4116 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 | | -0.221298 | | 2 3 | 2 1 | 81 | | -0.145564 | | 3 2 | 1 1 | 49 | | 0.221298 | | 3 2 | 2 1 | 50 | | 0.145564 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.558635 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.446422 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.446422 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.076129 Printed all double excitations greater than 0.184944 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1083166601 Total MP2 energy: -124.4533127469 Total CC2 energy: -124.4566463029 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3072643 | 8.36109 | 67436.716 | 97.24 | | ^1A1 | 2 | 0.3513642 | 9.56111 | 77115.523 | 97.50 | | ^1A1 | 3 | 0.5076884 | 13.81490 | 111424.717 | 97.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2769127 | 7.53518 | 60775.318 | 99.46 | | ^3A1 | 2 | 0.3187507 | 8.67365 | 69957.692 | 99.55 | | ^3A1 | 3 | 0.4708047 | 12.81125 | 103329.684 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2578807 | 7.01729 | 56598.276 | 96.98 | | ^1B1 | 2 | 0.3816691 | 10.38574 | 83766.688 | 97.08 | | ^1B1 | 3 | 0.5690950 | 15.48586 | 124901.916 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1569305 | 4.27030 | 34442.273 | 99.69 | | ^3B1 | 2 | 0.3579301 | 9.73977 | 78556.581 | 99.38 | | ^3B1 | 3 | 0.5615966 | 15.28182 | 123256.196 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2578807 | 7.01729 | 56598.276 | 96.98 | | ^1B2 | 2 | 0.3816691 | 10.38574 | 83766.688 | 97.08 | | ^1B2 | 3 | 0.5690950 | 15.48586 | 124901.916 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1569305 | 4.27030 | 34442.273 | 99.69 | | ^3B2 | 2 | 0.3579301 | 9.73977 | 78556.581 | 99.38 | | ^3B2 | 3 | 0.5615966 | 15.28182 | 123256.196 | 99.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4945607 | 13.45768 | 108543.516 | 95.73 | | ^1A2 | 2 | 0.5710895 | 15.54014 | 125339.666 | 95.18 | | ^1A2 | 3 | 0.5724701 | 15.57770 | 125642.663 | 94.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4825431 | 13.13067 | 105905.978 | 99.49 | | ^3A2 | 2 | 0.5580112 | 15.18426 | 122469.309 | 98.50 | | ^3A2 | 3 | 0.5702799 | 15.51811 | 125161.979 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1493820153 2 ^1A1 -124.1052821232 3 ^1A1 -123.9489579317 1 ^3A1 -124.1797335770 2 ^3A1 -124.1378955997 3 ^3A1 -123.9858416186 1 ^1B1 -124.1987655801 2 ^1B1 -124.0749771878 3 ^1B1 -123.8875512939 1 ^3B1 -124.2997157591 2 ^3B1 -124.0987161789 3 ^3B1 -123.8950497458 1 ^1B2 -124.1987655801 2 ^1B2 -124.0749771878 3 ^1B2 -123.8875512939 1 ^3B2 -124.2997157591 2 ^3B2 -124.0987161789 3 ^3B2 -123.8950497458 1 ^1A2 -123.9620856487 2 ^1A2 -123.8855567593 3 ^1A2 -123.8841762044 1 ^3A2 -123.9741031560 2 ^3A2 -123.8986350698 3 ^3A2 -123.8863663604 Total SCF energy: -124.1083166601 Total RSTAR energy: -124.4566463029 Total CCSD energy: -124.4625592186 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3081711 | 8.38576 | 67635.744 | 95.44 | | ^1A1 | 2 | 0.3498026 | 9.51861 | 76772.792 | 94.94 | | ^1A1 | 3 | 0.5042296 | 13.72079 | 110665.609 | 88.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2802089 | 7.62487 | 61498.747 | 99.11 | | ^3A1 | 2 | 0.3219189 | 8.75986 | 70653.032 | 99.19 | | ^3A1 | 3 | 0.4725567 | 12.85892 | 103714.204 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2572102 | 6.99905 | 56451.115 | 94.78 | | ^1B1 | 2 | 0.3816921 | 10.38637 | 83771.737 | 94.38 | | ^1B1 | 3 | 0.5589840 | 15.21073 | 122682.803 | 83.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1607903 | 4.37533 | 35289.391 | 99.48 | | ^3B1 | 2 | 0.3591443 | 9.77281 | 78823.055 | 98.89 | | ^3B1 | 3 | 0.5607554 | 15.25893 | 123071.575 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2572102 | 6.99905 | 56451.115 | 94.78 | | ^1B2 | 2 | 0.3816921 | 10.38637 | 83771.737 | 94.38 | | ^1B2 | 3 | 0.5589840 | 15.21073 | 122682.803 | 83.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1607903 | 4.37533 | 35289.391 | 99.48 | | ^3B2 | 2 | 0.3591443 | 9.77281 | 78823.055 | 98.89 | | ^3B2 | 3 | 0.5607554 | 15.25893 | 123071.575 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4545371 | 12.36858 | 99759.369 | 54.12 | | ^1A2 | 2 | 0.5463919 | 14.86808 | 119919.157 | 65.29 | | ^1A2 | 3 | 0.5736523 | 15.60987 | 125902.136 | 93.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4824007 | 13.12679 | 105874.725 | 98.86 | | ^3A2 | 2 | 0.4849472 | 13.19608 | 106433.600 | 25.91 | | ^3A2 | 3 | 0.5586231 | 15.20091 | 122603.595 | 98.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1543880930 2 ^1A1 -124.1127566368 3 ^1A1 -123.9583295962 1 ^3A1 -124.1823503053 2 ^3A1 -124.1406403166 3 ^3A1 -123.9900025292 1 ^1B1 -124.2053490113 2 ^1B1 -124.0808670951 3 ^1B1 -123.9035752343 1 ^3B1 -124.3017689226 2 ^3B1 -124.1034149519 3 ^3B1 -123.9018038570 1 ^1B2 -124.2053490113 2 ^1B2 -124.0808670951 3 ^1B2 -123.9035752343 1 ^3B2 -124.3017689226 2 ^3B2 -124.1034149519 3 ^3B2 -123.9018038570 1 ^1A2 -124.0080220837 2 ^1A2 -123.9161673291 3 ^1A2 -123.8889068740 1 ^3A2 -123.9801584708 2 ^3A2 -123.9776120515 3 ^3A2 -123.9039361331 Total SCF energy: -124.1083166601 Total RSTAR energy: -124.4625592186 Total CC3 energy: -124.4743413260 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3039783 | 8.27167 | 66715.524 | 94.64 | | ^1A1 | 2 | 0.3476314 | 9.45953 | 76296.271 | 94.27 | | ^1A1 | 3 | 0.4929407 | 13.41360 | 108187.987 | 62.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2767871 | 7.53176 | 60747.741 | 98.93 | | ^3A1 | 2 | 0.3206088 | 8.72421 | 70365.499 | 99.07 | | ^3A1 | 3 | 0.4691784 | 12.76699 | 102972.765 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2552688 | 6.94622 | 56025.027 | 94.13 | | ^1B1 | 2 | 0.3793520 | 10.32269 | 83258.134 | 93.49 | | ^1B1 | 3 | 0.5495981 | 14.95532 | 120622.837 | 69.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1610363 | 4.38202 | 35343.378 | 99.40 | | ^3B1 | 2 | 0.3568331 | 9.70992 | 78315.816 | 98.71 | | ^3B1 | 3 | 0.5569974 | 15.15667 | 122246.805 | 96.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2552688 | 6.94622 | 56025.027 | 94.13 | | ^1B2 | 2 | 0.3793520 | 10.32269 | 83258.134 | 93.49 | | ^1B2 | 3 | 0.5495981 | 14.95532 | 120622.837 | 69.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1610363 | 4.38202 | 35343.378 | 99.40 | | ^3B2 | 2 | 0.3568331 | 9.70992 | 78315.816 | 98.71 | | ^3B2 | 3 | 0.5569974 | 15.15667 | 122246.805 | 96.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4347660 | 11.83059 | 95420.114 | 37.79 | | ^1A2 | 2 | 0.5329158 | 14.50138 | 116961.497 | 68.19 | | ^1A2 | 3 | 0.5690862 | 15.48562 | 124899.986 | 91.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4492721 | 12.22532 | 98603.832 | 14.49 | | ^3A2 | 2 | 0.4802123 | 13.06724 | 105394.414 | 98.65 | | ^3A2 | 3 | 0.5556053 | 15.11879 | 121941.275 | 97.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1703630274 2 ^1A1 -124.1267099319 3 ^1A1 -123.9814005835 1 ^3A1 -124.1975542497 2 ^3A1 -124.1537325204 3 ^3A1 -124.0051628836 1 ^1B1 -124.2190725177 2 ^1B1 -124.0949893492 3 ^1B1 -123.9247432357 1 ^3B1 -124.3133050454 2 ^3B1 -124.1175082078 3 ^3B1 -123.9173438946 1 ^1B2 -124.2190725177 2 ^1B2 -124.0949893492 3 ^1B2 -123.9247432357 1 ^3B2 -124.3133050454 2 ^3B2 -124.1175082078 3 ^3B2 -123.9173438946 1 ^1A2 -124.0395752934 2 ^1A2 -123.9414255293 3 ^1A2 -123.9052551114 1 ^3A2 -124.0250692068 2 ^3A2 -123.9941290380 3 ^3A2 -123.9187359931 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 37384.905 9413.880 Date and time (Linux) : Wed Jan 22 15:18:40 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 23 minutes 12 seconds Total wall time used in DALTON: 2 hours 36 minutes 56 seconds Date and time (Linux) : Wed Jan 22 15:18:40 2020 Host name : nazare034.cluster