************************************************************************ *************** 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 13:32:46 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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 1.10064771 Isotope 1 5 : 0.00000000 0.00000000 -1.89935229 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 -1.8993522931 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.566650 0.000000 1.000000 0.000000 IC 17.566650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28769.23 MHz ( 0.959638 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.40906790 1.03974682 3.46822206 Time used in DERHAM is 0.14 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.70 seconds Total CPU time used in HERMIT: 5.04 seconds Total wall time used in HERMIT: 1.28 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 -26.383522 -7.697255 -1.662777 -0.796894 -0.423548 -0.221104 Huckel EWMO eigenvalues for symmetry : 2 -0.749109 -0.290791 Huckel EWMO eigenvalues for symmetry : 3 -0.749109 -0.290791 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:32:47 2020 Host name : nazare089.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.20 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -123.989965042 1.65D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.990614 @ MULPOP B 0.61; F -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.086344373 6.37D-01 -9.64D-02 5 1 1 0 Virial theorem: -V/T = 2.011141 @ MULPOP B 0.39; F -0.39; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.102255599 1.96D-01 -1.59D-02 5 1 1 0 Virial theorem: -V/T = 2.000895 @ MULPOP B 0.44; F -0.44; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.104834892 5.28D-02 -2.58D-03 5 1 1 0 Virial theorem: -V/T = 2.003211 @ MULPOP B 0.42; F -0.42; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.105370784 2.10D-02 -5.36D-04 5 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP B 0.42; F -0.42; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.105476175 4.51D-03 -1.05D-04 5 1 1 0 Virial theorem: -V/T = 2.003113 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 7 -124.105480095 6.02D-04 -3.92D-06 5 1 1 0 Virial theorem: -V/T = 2.003129 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 8 -124.105480161 7.35D-05 -6.59D-08 5 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 9 -124.105480162 6.90D-06 -7.48D-10 5 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 10 -124.105480162 1.28D-06 -4.89D-12 5 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 11 -124.105480162 3.73D-07 -1.99D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.105480161820 3.73D-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 -26.29347409 -7.78170766 -1.55433124 -0.72256689 -0.44708355 0.11967170 0.12945713 0.31679728 0.36379882 0.41807351 0.48809869 0.63510653 0.72027303 1.06154769 1.06386064 1.13334548 1.17023167 1.24715469 1.52829747 1.78899171 1.79692241 2.14280517 2.29949855 2.38464128 2.50554501 2 B1 -0.63686110 0.04180919 0.20305784 0.42720228 0.64725976 0.73470110 1.09165314 1.19544293 1.37403861 1.50607073 2.19817731 2.38099231 2.42771445 3.35570894 3.76676495 3.89528434 4.01672044 4.06181623 4.59267102 4.92509772 5.33674977 3 B2 -0.63686110 0.04180919 0.20305784 0.42720228 0.64725976 0.73470110 1.09165314 1.19544293 1.37403861 1.50607073 2.19817731 2.38099231 2.42771445 3.35570894 3.76676495 3.89528434 4.01672044 4.06181623 4.59267102 4.92509772 5.33674977 4 A2 0.36379882 1.06386064 1.17023167 1.79692241 2.38464128 3.35811881 3.40111597 3.92996381 4.90613152 5.01991869 5.47727684 11.98487595 12.03448143 15.01021299 15.39381041 31.44705001 E(LUMO) : 0.04180919 au (symmetry 3) - E(HOMO) : -0.44708355 au (symmetry 1) ------------------------------------------ gap : 0.48889275 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.598 0.966 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.105480161820 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -139.105480161820 @ Final gradient norm: 0.000000372650 Date and time (Linux) : Wed Jan 22 13:32:48 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 0.9986 -0.0057 0.0030 -0.0041 0.1493 -0.0523 2 B :s 0.0000 -0.0080 0.1053 -0.5241 -0.8352 0.9199 -0.5091 3 B :s -0.0000 -0.0092 -0.0010 -0.0678 0.0386 4.4848 -1.5178 4 B :s 0.0000 0.0180 -0.0240 0.1497 -0.0942 -4.9374 2.1014 5 B :s 0.0000 0.0023 -0.0159 0.1498 -0.0954 -8.2078 2.0299 6 B :pz 0.0001 0.0330 0.0992 -0.2338 0.4783 -0.2530 -0.2575 7 B :pz -0.0001 -0.0186 -0.0010 -0.0183 -0.0138 -0.1204 -0.6311 8 B :pz 0.0003 -0.0207 -0.0436 0.1337 -0.0312 0.7917 3.0426 9 B :pz -0.0000 -0.0082 -0.0203 0.0694 -0.0784 -0.2556 -1.5545 10 B :dxx -0.0000 0.0010 -0.0012 0.0041 -0.0035 -0.1907 0.0631 11 B :dyy -0.0000 0.0010 -0.0012 0.0041 -0.0035 -0.1907 0.0631 12 B :dzz 0.0000 0.0011 0.0045 -0.0027 0.0025 -0.1964 0.0734 13 B :dxx 0.0000 -0.0032 -0.0037 -0.0100 0.0088 1.5072 -0.5203 14 B :dyy 0.0000 -0.0032 -0.0037 -0.0100 0.0088 1.5072 -0.5203 15 B :dzz -0.0002 -0.0047 0.0016 -0.0393 0.0325 1.5543 -0.5345 16 B :dxx -0.0000 -0.0005 -0.0033 -0.0108 0.0095 1.5459 -0.4735 17 B :dyy -0.0000 -0.0005 -0.0033 -0.0108 0.0095 1.5459 -0.4735 18 B :dzz 0.0000 -0.0007 0.0012 -0.0038 0.0195 1.7223 -0.3605 19 B :fxxz -0.0000 0.0009 -0.0002 0.0001 -0.0002 -0.0014 -0.0149 20 B :fyyz -0.0000 0.0009 -0.0002 0.0001 -0.0002 -0.0014 -0.0149 21 B :fzzz -0.0000 0.0008 0.0017 -0.0023 0.0009 -0.0026 -0.0149 22 B :fxxz -0.0000 0.0008 0.0007 -0.0061 -0.0022 -0.0682 -0.3018 23 B :fyyz -0.0000 0.0008 0.0007 -0.0061 -0.0022 -0.0682 -0.3018 24 B :fzzz -0.0001 0.0005 0.0028 -0.0087 -0.0013 -0.0365 -0.2895 25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0006 -0.0621 0.0212 26 B :g500 -0.0000 0.0003 0.0001 0.0010 -0.0011 -0.1243 0.0425 27 B :g500 0.0000 0.0005 0.0002 0.0018 -0.0013 -0.1276 0.0451 28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0006 -0.0621 0.0212 29 B :g500 0.0000 0.0005 0.0002 0.0018 -0.0013 -0.1276 0.0451 30 B :g500 0.0000 0.0002 0.0007 0.0011 -0.0007 -0.0633 0.0240 31 F :s 1.0017 0.0001 -0.0080 0.0001 0.0002 0.0031 0.0097 32 F :s 0.0066 0.0008 0.9338 0.1733 0.0567 0.1093 0.1912 33 F :s -0.0000 -0.0003 0.0062 0.0115 -0.0035 -0.0195 -0.0733 34 F :s -0.0023 0.0001 -0.0053 -0.0038 0.0062 0.0985 0.0251 35 F :s -0.0029 0.0024 -0.0094 0.0329 0.0286 -0.3001 0.3584 36 F :pz -0.0043 -0.0012 -0.0445 0.7877 -0.3612 0.0191 -0.1561 37 F :pz 0.0023 0.0015 0.0033 -0.0036 0.0021 0.0388 0.0519 38 F :pz 0.0020 -0.0042 -0.0179 -0.0198 0.0042 -0.1992 -0.2281 39 F :pz 0.0010 -0.0004 0.0055 0.0072 -0.0322 0.3218 0.1474 46 F :dxx 0.0002 -0.0003 0.0042 0.0066 -0.0030 0.0065 -0.0534 47 F :dyy 0.0002 -0.0003 0.0042 0.0066 -0.0030 0.0065 -0.0534 48 F :dzz 0.0003 0.0007 0.0094 -0.0084 0.0023 -0.0166 -0.0493 52 F :fxxz -0.0001 0.0005 0.0015 0.0017 -0.0007 0.0218 0.0204 53 F :fyyz -0.0001 0.0005 0.0015 0.0017 -0.0007 0.0218 0.0204 54 F :fzzz -0.0001 0.0003 0.0004 0.0044 -0.0018 0.0223 0.0230 Orbital 8 9 10 11 12 13 14 1 B :s -0.0432 0.0000 0.1426 0.3036 0.0310 -0.0212 -0.2877 2 B :s -0.4419 0.0000 0.2429 0.8411 0.1003 -0.3016 -1.6496 3 B :s -1.3766 0.0000 5.6020 9.7712 0.6378 -1.3286 -10.0003 4 B :s 1.4793 -0.0000 -11.1389 -14.0061 -0.8315 4.7453 22.1788 5 B :s 2.4218 -0.0000 -3.3885 -10.0860 -0.9448 -1.8107 2.8535 6 B :pz -0.6776 0.0000 -0.4078 0.2367 1.0400 -0.8750 -0.1586 7 B :pz 0.9286 0.0000 0.6337 -0.4107 2.6840 -1.2147 -1.1841 8 B :pz -4.4328 0.0000 -4.4156 2.8042 -11.3528 6.7863 8.4911 9 B :pz 1.6515 -0.0000 0.4319 -0.0185 0.6916 -1.1297 0.0853 10 B :dxx 0.0359 -0.1305 -0.2053 -0.4300 0.0110 0.1251 0.4251 11 B :dyy 0.0359 0.1305 -0.2053 -0.4300 0.0110 0.1251 0.4251 12 B :dzz 0.0879 -0.0000 -0.2384 -0.4037 -0.1715 -0.1672 0.2976 13 B :dxx -0.3678 0.7465 1.7458 3.3656 -0.0583 -0.9274 -3.4489 14 B :dyy -0.3678 -0.7465 1.7458 3.3656 -0.0583 -0.9274 -3.4489 15 B :dzz -0.5804 0.0000 1.8945 3.2360 1.1229 0.8757 -2.7285 16 B :dxx -0.6365 -0.6621 1.5281 2.6738 0.3723 0.3607 -1.4132 17 B :dyy -0.6365 0.6621 1.5281 2.6738 0.3723 0.3607 -1.4132 18 B :dzz -0.2040 0.0000 -0.1384 3.8176 -0.5204 0.0056 0.4772 19 B :fxxz 0.0209 0.0003 -0.0007 0.0012 0.0525 -0.0183 -0.0047 20 B :fyyz 0.0209 -0.0003 -0.0007 0.0012 0.0525 -0.0183 -0.0047 21 B :fzzz 0.0252 0.0000 0.0081 -0.0069 0.0584 -0.0202 -0.0148 22 B :fxxz 0.4128 -0.0054 0.3365 -0.2070 1.1825 -0.5929 -0.5011 23 B :fyyz 0.4128 0.0054 0.3365 -0.2070 1.1825 -0.5929 -0.5011 24 B :fzzz 0.4592 0.0000 0.1186 -0.0744 1.2541 -0.3990 -0.2482 25 B :g500 0.0102 -0.0626 -0.0649 -0.1421 0.0124 0.0552 0.1424 26 B :g500 0.0205 -0.0000 -0.1299 -0.2842 0.0248 0.1105 0.2847 27 B :g500 0.0401 -0.0624 -0.1457 -0.2705 -0.0691 -0.0305 0.2369 28 B :g500 0.0102 0.0626 -0.0649 -0.1421 0.0124 0.0552 0.1424 29 B :g500 0.0401 0.0624 -0.1457 -0.2705 -0.0691 -0.0305 0.2369 30 B :g500 0.0341 -0.0000 -0.0987 -0.1193 -0.0705 -0.0690 0.1108 31 F :s -0.0100 0.0000 0.0125 -0.0186 0.0189 0.0383 -0.1242 32 F :s 0.0910 -0.0000 0.2715 -0.2009 0.0713 0.0598 -0.1333 33 F :s 0.1000 -0.0000 -0.1593 0.2117 -0.2600 -0.3896 1.6188 34 F :s 0.0264 0.0000 -0.6324 0.5648 -0.2665 0.3154 2.3753 35 F :s -0.5136 -0.0000 4.7539 -4.1222 2.2859 -0.5519 -16.3603 36 F :pz -0.4074 0.0000 -0.1096 -0.0121 -0.0229 -0.4408 -0.0261 37 F :pz -0.1188 -0.0000 -0.0002 0.0252 0.0148 0.3875 0.0041 38 F :pz 0.4782 0.0000 0.1912 -0.2073 -0.2023 -1.9065 -0.1079 39 F :pz -0.3198 0.0000 -1.9914 1.1954 0.5475 2.6056 3.8085 40 F :dxx 0.0041 -0.0006 -0.0024 0.0056 -0.0096 -0.0149 0.0466 41 F :dyy 0.0041 0.0006 -0.0024 0.0056 -0.0096 -0.0149 0.0466 42 F :dzz 0.0039 0.0000 -0.0058 0.0073 -0.0014 -0.0116 0.0512 43 F :dxx 0.0086 -0.0012 -0.0128 0.0191 -0.0166 -0.0228 0.1204 44 F :dyy 0.0086 0.0012 -0.0128 0.0191 -0.0166 -0.0228 0.1204 45 F :dzz 0.0029 -0.0000 -0.0125 0.0079 -0.0274 -0.0368 0.1155 46 F :dxx 0.0796 -0.0035 -0.2596 0.2813 -0.2055 -0.1644 1.5925 47 F :dyy 0.0796 0.0035 -0.2596 0.2813 -0.2055 -0.1644 1.5925 48 F :dzz 0.0427 -0.0000 -0.1015 0.1596 -0.2840 -0.3521 1.3819 49 F :fxxz -0.0013 -0.0001 -0.0053 0.0038 0.0043 0.0118 0.0021 50 F :fyyz -0.0013 0.0001 -0.0053 0.0038 0.0043 0.0118 0.0021 51 F :fzzz -0.0013 -0.0000 -0.0032 0.0022 0.0047 0.0108 0.0005 52 F :fxxz -0.0481 0.0013 -0.0197 0.0221 0.0392 0.2005 0.0012 53 F :fyyz -0.0481 -0.0013 -0.0197 0.0221 0.0392 0.2005 0.0012 54 F :fzzz -0.0475 -0.0000 -0.0365 0.0305 0.0280 0.2071 0.0203 55 F :g500 0.0010 -0.0002 -0.0005 0.0015 -0.0043 -0.0061 0.0155 56 F :g500 0.0020 -0.0000 -0.0010 0.0029 -0.0086 -0.0121 0.0309 57 F :g500 0.0030 -0.0002 -0.0046 0.0057 -0.0034 -0.0076 0.0356 58 F :g500 0.0010 0.0002 -0.0005 0.0015 -0.0043 -0.0061 0.0155 59 F :g500 0.0030 0.0002 -0.0046 0.0057 -0.0034 -0.0076 0.0356 60 F :g500 0.0018 0.0000 -0.0032 0.0040 0.0014 -0.0015 0.0196 Orbital 15 10 B :dxx -0.3495 11 B :dyy 0.3495 13 B :dxx 2.4409 14 B :dyy -2.4409 16 B :dxx -0.5806 17 B :dyy 0.5806 22 B :fxxz 0.0743 23 B :fyyz -0.0743 25 B :g500 -0.1848 27 B :g500 -0.1852 28 B :g500 0.1848 29 B :g500 0.1852 46 F :dxx 0.0318 47 F :dyy -0.0318 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1335 -0.7011 -0.5786 -0.1422 -1.3713 0.0254 0.0704 2 B :px -0.0033 -0.1524 0.9243 -0.0212 -2.5099 0.1807 -0.0007 3 B :px 0.0448 0.8085 -4.5071 0.1150 11.0973 -0.9343 -0.0248 4 B :px 0.0101 -0.6357 1.9104 -0.0975 -1.1231 -0.3722 0.1024 5 B :dxz -0.0056 0.0109 0.0046 -0.2937 0.0274 0.0556 0.6799 6 B :dxz -0.0165 -0.0607 -0.0451 1.7012 -0.2068 -0.4355 -4.7851 7 B :dxz -0.0193 0.0365 0.0402 -1.5615 0.1954 -0.7608 1.3448 8 B :fxxx -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008 9 B :fxyy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008 10 B :fxzz -0.0031 -0.0040 0.0232 0.0001 -0.0537 0.0147 0.0023 11 B :fxxx -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243 12 B :fxyy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243 13 B :fxzz -0.0108 -0.0797 0.4440 -0.0220 -1.1713 -0.0114 -0.0405 14 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586 15 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586 16 B :g500 -0.0014 0.0055 0.0033 -0.1407 0.0142 0.0337 0.3606 17 F :px -0.9389 0.2275 0.0518 0.2515 -0.0273 -0.3986 0.2970 18 F :px 0.0088 0.0287 -0.0204 -0.0151 -0.0204 0.8469 -0.2117 19 F :px -0.0039 -0.1388 0.0973 0.1000 0.0816 -3.8958 0.9411 20 F :px -0.0282 0.1260 -0.0192 0.3103 -0.1986 2.5469 -0.7427 22 F :dxz 0.0028 0.0013 0.0031 0.0031 -0.0009 0.0034 0.0108 23 F :dxz 0.0143 0.0032 0.0149 0.0083 -0.0048 -0.0211 0.0527 24 F :fxxx -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022 25 F :fxyy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022 26 F :fxzz -0.0007 0.0008 -0.0005 -0.0008 -0.0006 0.0166 -0.0038 27 F :fxxx 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884 28 F :fxyy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884 29 F :fxzz -0.0024 0.0148 -0.0120 -0.0134 -0.0073 0.4036 -0.0856 Orbital 8 9 10 11 1 B :px -0.0000 0.0843 1.1343 0.0293 2 B :px 0.0000 0.1998 -2.1062 0.0887 3 B :px -0.0000 -0.9135 10.0137 -0.1296 4 B :px 0.0000 -0.0725 -1.2475 0.2126 5 B :dxz -0.0000 -0.1146 0.0178 -0.5557 6 B :dxz -0.0000 0.8326 -0.0451 2.8250 7 B :dxz -0.0000 -0.7027 0.0892 0.2679 8 B :fxxx 0.0260 -0.0157 -0.0725 0.0123 9 B :fxyy -0.0779 -0.0157 -0.0725 0.0123 10 B :fxzz 0.0000 0.0839 -0.0790 -0.0578 11 B :fxxx -0.2174 0.2684 -1.4801 -0.0051 12 B :fxyy 0.6522 0.2684 -1.4801 -0.0051 13 B :fxzz 0.0000 -0.7501 -1.4290 0.5428 14 B :g500 -0.0011 -0.0580 0.0035 -0.2494 15 B :g500 0.0034 -0.0580 0.0035 -0.2494 16 B :g500 0.0000 -0.0770 0.0021 -0.2634 17 F :px 0.0000 0.1272 0.0545 -0.5710 18 F :px 0.0000 -0.1602 -0.0495 -1.3962 19 F :px -0.0000 0.6629 0.2178 6.0334 20 F :px 0.0000 0.6504 -0.2012 -1.6766 21 F :dxz -0.0000 0.0114 0.0027 0.0006 22 F :dxz -0.0000 0.0051 0.0041 0.1193 23 F :dxz 0.0000 -0.0217 0.0209 1.1675 24 F :fxxx 0.0001 -0.0003 -0.0002 -0.0279 25 F :fxyy -0.0002 -0.0003 -0.0002 -0.0279 26 F :fxzz 0.0000 -0.0077 -0.0015 -0.0268 27 F :fxxx -0.0009 -0.0739 -0.0210 -0.6539 28 F :fxyy 0.0028 -0.0739 -0.0210 -0.6539 29 F :fxzz 0.0000 -0.0322 -0.0149 -0.6655 30 F :g500 -0.0000 0.0036 0.0002 -0.0220 31 F :g500 0.0000 0.0036 0.0002 -0.0220 32 F :g500 -0.0000 0.0020 0.0003 -0.0221 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1335 -0.7011 -0.5786 -0.1422 -1.3713 0.0254 0.0704 2 B :py -0.0033 -0.1524 0.9243 -0.0212 -2.5099 0.1807 -0.0007 3 B :py 0.0448 0.8085 -4.5071 0.1150 11.0973 -0.9343 -0.0248 4 B :py 0.0101 -0.6357 1.9104 -0.0975 -1.1231 -0.3722 0.1024 5 B :dyz -0.0056 0.0109 0.0046 -0.2937 0.0274 0.0556 0.6799 6 B :dyz -0.0165 -0.0607 -0.0451 1.7012 -0.2068 -0.4355 -4.7851 7 B :dyz -0.0193 0.0365 0.0402 -1.5615 0.1954 -0.7608 1.3448 8 B :fxxy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008 9 B :fyyy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008 10 B :fyzz -0.0031 -0.0040 0.0232 0.0001 -0.0537 0.0147 0.0023 11 B :fxxy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243 12 B :fyyy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243 13 B :fyzz -0.0108 -0.0797 0.4440 -0.0220 -1.1713 -0.0114 -0.0405 14 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586 15 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586 16 B :g500 -0.0014 0.0055 0.0033 -0.1407 0.0142 0.0337 0.3606 17 F :py -0.9389 0.2275 0.0518 0.2515 -0.0273 -0.3986 0.2970 18 F :py 0.0088 0.0287 -0.0204 -0.0151 -0.0204 0.8469 -0.2117 19 F :py -0.0039 -0.1388 0.0973 0.1000 0.0816 -3.8958 0.9411 20 F :py -0.0282 0.1260 -0.0192 0.3103 -0.1986 2.5469 -0.7427 22 F :dyz 0.0028 0.0013 0.0031 0.0031 -0.0009 0.0034 0.0108 23 F :dyz 0.0143 0.0032 0.0149 0.0083 -0.0048 -0.0211 0.0527 24 F :fxxy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022 25 F :fyyy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022 26 F :fyzz -0.0007 0.0008 -0.0005 -0.0008 -0.0006 0.0166 -0.0038 27 F :fxxy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884 28 F :fyyy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884 29 F :fyzz -0.0024 0.0148 -0.0120 -0.0134 -0.0073 0.4036 -0.0856 Orbital 8 9 10 11 1 B :py -0.0000 0.0843 1.1343 0.0293 2 B :py 0.0000 0.1998 -2.1062 0.0887 3 B :py 0.0000 -0.9135 10.0137 -0.1296 4 B :py 0.0000 -0.0725 -1.2475 0.2126 5 B :dyz -0.0000 -0.1146 0.0178 -0.5557 6 B :dyz -0.0000 0.8326 -0.0451 2.8250 7 B :dyz -0.0000 -0.7027 0.0892 0.2679 8 B :fxxy -0.0779 -0.0157 -0.0725 0.0123 9 B :fyyy 0.0260 -0.0157 -0.0725 0.0123 10 B :fyzz 0.0000 0.0839 -0.0790 -0.0578 11 B :fxxy 0.6522 0.2684 -1.4801 -0.0051 12 B :fyyy -0.2174 0.2684 -1.4801 -0.0051 13 B :fyzz -0.0000 -0.7501 -1.4290 0.5428 14 B :g500 0.0034 -0.0580 0.0035 -0.2494 15 B :g500 -0.0011 -0.0580 0.0035 -0.2494 16 B :g500 0.0000 -0.0770 0.0021 -0.2634 17 F :py 0.0000 0.1272 0.0545 -0.5710 18 F :py 0.0000 -0.1602 -0.0495 -1.3962 19 F :py -0.0000 0.6629 0.2178 6.0334 20 F :py 0.0000 0.6504 -0.2012 -1.6766 21 F :dyz -0.0000 0.0114 0.0027 0.0006 22 F :dyz -0.0000 0.0051 0.0041 0.1193 23 F :dyz 0.0000 -0.0217 0.0209 1.1675 24 F :fxxy -0.0002 -0.0003 -0.0002 -0.0279 25 F :fyyy 0.0001 -0.0003 -0.0002 -0.0279 26 F :fyzz 0.0000 -0.0077 -0.0015 -0.0268 27 F :fxxy 0.0028 -0.0739 -0.0210 -0.6539 28 F :fyyy -0.0009 -0.0739 -0.0210 -0.6539 29 F :fyzz 0.0000 -0.0322 -0.0149 -0.6655 30 F :g500 0.0000 0.0036 0.0002 -0.0220 31 F :g500 -0.0000 0.0036 0.0002 -0.0220 32 F :g500 -0.0000 0.0020 0.0003 -0.0221 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2610 0.6990 0.1197 0.0069 -1.6133 0.0000 0.0142 2 B :dxy -1.4930 -4.8817 -0.8490 -0.1192 7.0279 -0.0000 -0.0267 3 B :dxy 1.3241 1.1611 0.1521 -0.1251 -0.8528 0.0000 -0.0317 4 B :fxyz -0.0005 0.0133 -0.1158 0.0512 -0.0179 -0.0000 -0.1768 5 B :fxyz 0.0108 -0.1486 0.9625 -0.5517 0.0312 0.0000 0.0402 6 B :g500 0.1252 0.3696 0.0633 -0.0010 -0.7298 -0.2887 0.1039 7 B :g500 0.1252 0.3696 0.0633 -0.0010 -0.7298 0.2887 0.1039 8 B :g500 0.1247 0.3705 0.0720 0.0430 -0.7344 -0.0000 -0.5980 10 F :dxy 0.0025 -0.0060 0.0156 0.1006 -0.0038 0.0000 0.0276 11 F :dxy 0.0070 -0.0636 0.2144 1.0808 -0.0580 -0.0000 0.2535 12 F :fxyz 0.0001 0.0013 -0.0037 -0.0001 -0.0013 -0.0000 -0.0262 13 F :fxyz -0.0026 -0.0019 0.0118 0.0023 0.0088 -0.0000 0.2578 14 F :g500 0.0003 0.0011 -0.0034 -0.0232 0.0014 -0.0003 -0.0044 15 F :g500 0.0003 0.0011 -0.0034 -0.0232 0.0014 0.0003 -0.0044 16 F :g500 0.0005 0.0012 -0.0046 -0.0226 0.0003 -0.0000 -0.0091 Orbital 8 9 10 1 B :dxy 0.0005 0.0248 0.3508 2 B :dxy -0.0367 2.1975 5.0869 3 B :dxy 0.0183 -0.2217 -0.4612 4 B :fxyz -1.1855 0.0916 -0.0411 5 B :fxyz 0.6050 0.1132 -0.0255 6 B :g500 -0.0149 -0.3021 -0.6369 7 B :g500 -0.0149 -0.3021 -0.6369 8 B :g500 0.1346 0.0115 -0.7335 9 F :dxy -0.0015 -0.0541 0.0215 10 F :dxy -0.0293 -0.0277 0.0096 11 F :dxy -0.1188 0.0367 -0.0380 12 F :fxyz -0.0064 -0.0779 0.0260 13 F :fxyz 0.0461 0.9494 -0.3195 14 F :g500 0.0002 -0.0360 0.0145 15 F :g500 0.0002 -0.0360 0.0145 16 F :g500 -0.0066 -0.0324 0.0096 Total CPU time used in SIRIUS : 2.70 seconds Total wall time used in SIRIUS : 0.99 seconds Date and time (Linux) : Wed Jan 22 13:32:48 2020 Host name : nazare089.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 -26.2935 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7817 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 : -124.4691574267238536 Iter. 1: Coupled cluster CC2 energy : -124.4686875082204978 Iter. 2: Coupled cluster CC2 energy : -124.4748564819463752 Iter. 3: Coupled cluster CC2 energy : -124.4779571782041785 Iter. 4: Coupled cluster CC2 energy : -124.4783085359165966 Iter. 5: Coupled cluster CC2 energy : -124.4783625677263359 Iter. 6: Coupled cluster CC2 energy : -124.4784133983482377 Iter. 7: Coupled cluster CC2 energy : -124.4784245926377082 Iter. 8: Coupled cluster CC2 energy : -124.4784212365500480 Iter. 9: Coupled cluster CC2 energy : -124.4784209367481225 Iter. 10: Coupled cluster CC2 energy : -124.4784207446303412 Iter. 11: Coupled cluster CC2 energy : -124.4784206261825688 Iter. 12: Coupled cluster CC2 energy : -124.4784205211312411 Iter. 13: Coupled cluster CC2 energy : -124.4784204735783533 Iter. 14: Coupled cluster CC2 energy : -124.4784204466376281 Iter. 15: Coupled cluster CC2 energy : -124.4784204376689445 CC2 energy converged to within 0.10D-07 is -124.478420437669 Final 2-norm of the CC vector function: 8.63685560D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1054801618 Total MP2 energy: -124.4691574267 Total CC2 energy: -124.4784204377 +--------------------------------------------+ ! 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.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2857959210 7.7769026125 2 0.2924282900 7.9573785543 3 0.3534387414 9.6175573877 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.192624516648834 @@ 1 2 -124.185992147624361 @@ 1 3 -124.124981696241178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6983 % Double Excitation Contribution : 8.3017 % ||T1||/||T2|| : 3.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.638888 | | 2 2 | 2 1 | 167 | | -0.212140 | | 3 3 | 1 1 | 197 | | 0.638918 | | 3 3 | 2 1 | 198 | | 0.212153 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | 0.058266 | | 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | -0.058269 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.089875 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.058651 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.089879 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.058654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0175 % Double Excitation Contribution : 9.9825 % ||T1||/||T2|| : 3.0029 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 | | 0.208964 | | 2 2 | 1 1 | 166 | | 0.597228 | | 2 2 | 2 1 | 167 | | 0.197687 | | 3 3 | 1 1 | 197 | | 0.597265 | | 3 3 | 2 1 | 198 | | 0.197703 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.085730 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.144281 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.085736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.189755 Printed all double excitations greater than 0.063190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3135 % Double Excitation Contribution : 4.6865 % ||T1||/||T2|| : 4.5098 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 | | 0.877266 | | 1 1 | 3 3 | 113 | | 0.203163 | | 2 2 | 1 1 | 166 | | -0.210716 | | 3 3 | 1 1 | 197 | | -0.210713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062784 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.048369 | | 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.045680 | | 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.045680 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.055493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043297 -------------------------- 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.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2739429420 7.4543666469 2 0.2790407118 7.5930840188 3 0.2820850410 7.6759244319 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.204477495650053 @@ 1 2 -124.199379725877023 @@ 1 3 -124.196335396620384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3483 % Double Excitation Contribution (+/-): 1.3099 % / 1.3418 % ||T1||/||T2|| : 6.0590 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 | | 0.257390 | | 1 1 | 3 3 | 113 | | 0.201796 | | 2 2 | 1 1 | 166 | | 0.608520 | | 2 2 | 2 1 | 167 | | 0.199483 | | 3 3 | 1 1 | 197 | | 0.608457 | | 3 3 | 2 1 | 198 | | 0.199454 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.063790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6637 % Double Excitation Contribution (+/-): 0.5650 % / 0.7713 % ||T1||/||T2|| : 8.5927 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 | | 0.395235 | | 1 1 | 2 3 | 112 | | 0.578552 | | 1 1 | 3 3 | 113 | | 0.470043 | | 2 2 | 1 1 | 166 | | -0.334416 | | 3 3 | 1 1 | 197 | | -0.334297 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.035281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8010 % Double Excitation Contribution (+/-): 0.9486 % / 2.2504 % ||T1||/||T2|| : 5.5009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.655740 | | 2 2 | 2 1 | 167 | | -0.214705 | | 3 3 | 1 1 | 197 | | 0.655926 | | 3 3 | 2 1 | 198 | | 0.214735 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.076903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035771 ******************************************************************************* -------------------------- 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. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2152450609 5.8571160510 2 0.4050897965 11.0230540929 3 0.4113890621 11.1944658298 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.263175376787132 @@ 2 2 -124.073330641139108 @@ 2 3 -124.067031375523186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9926 % Double Excitation Contribution : 4.0074 % ||T1||/||T2|| : 4.8942 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 | | 0.909109 | | 2 1 | 2 3 | 64 | | 0.284097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.044377 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047282 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.041543 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.046766 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.054431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195952 Printed all double excitations greater than 0.040037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1539 % Double Excitation Contribution : 7.8461 % ||T1||/||T2|| : 3.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.462678 | | 1 2 | 2 1 | 95 | | 0.559197 | | 1 2 | 3 1 | 96 | | 0.244002 | | 2 1 | 1 2 | 32 | | -0.519631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.070567 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.058572 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.061612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9812 % Double Excitation Contribution : 6.0188 % ||T1||/||T2|| : 3.9515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.314889 | | 1 2 | 2 1 | 95 | | -0.326772 | | 2 1 | 1 2 | 32 | | -0.416899 | | 2 1 | 1 3 | 63 | | -0.332427 | | 2 1 | 2 3 | 64 | | 0.614123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.193888 Printed all double excitations greater than 0.049067 ******************************************************************************* -------------------------- 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. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1122915653 3.0556089281 2 0.3679402973 10.0121647963 3 0.3954756331 10.7614393993 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.366128872325021 @@ 2 2 -124.110480140362426 @@ 2 3 -124.082944804521105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5826 % Double Excitation Contribution (+/-): 0.1002 % / 0.3172 % ||T1||/||T2|| : 15.4467 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 | | 0.903682 | | 2 1 | 2 3 | 64 | | 0.396652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.013309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.012921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4070 % Double Excitation Contribution (+/-): 0.7544 % / 1.8385 % ||T1||/||T2|| : 6.1291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.871094 | | 2 1 | 2 2 | 33 | | -0.320811 | | 2 1 | 2 3 | 64 | | -0.202719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039792 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042353 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.034694 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4561 % Double Excitation Contribution (+/-): 0.7384 % / 1.8054 % ||T1||/||T2|| : 6.1895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.543740 | | 1 2 | 2 1 | 95 | | 0.697532 | | 1 2 | 3 1 | 96 | | 0.336589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.040634 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.035885 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.032246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031899 ******************************************************************************* -------------------------- 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.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2152450609 5.8571160510 2 0.4050897965 11.0230540929 3 0.4113890621 11.1944658298 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.263175376787146 @@ 3 2 -124.073330641139151 @@ 3 3 -124.067031375523214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9926 % Double Excitation Contribution : 4.0074 % ||T1||/||T2|| : 4.8942 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 | | 0.909109 | | 3 1 | 2 3 | 64 | | 0.284097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.044377 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054431 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.041543 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.046766 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.047282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195952 Printed all double excitations greater than 0.040037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1539 % Double Excitation Contribution : 7.8461 % ||T1||/||T2|| : 3.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.462678 | | 1 3 | 2 1 | 111 | | 0.559197 | | 1 3 | 3 1 | 112 | | 0.244002 | | 3 1 | 1 2 | 32 | | -0.519631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.061612 | | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.058572 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.070567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9812 % Double Excitation Contribution : 6.0188 % ||T1||/||T2|| : 3.9515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.314889 | | 1 3 | 2 1 | 111 | | -0.326772 | | 3 1 | 1 2 | 32 | | -0.416899 | | 3 1 | 1 3 | 63 | | -0.332427 | | 3 1 | 2 3 | 64 | | 0.614123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.074213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.193888 Printed all double excitations greater than 0.049067 ******************************************************************************* -------------------------- 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.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1122915653 3.0556089281 2 0.3679402973 10.0121647963 3 0.3954756331 10.7614393993 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.366128872325035 @@ 3 2 -124.110480140362426 @@ 3 3 -124.082944804521162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5826 % Double Excitation Contribution (+/-): 0.1002 % / 0.3172 % ||T1||/||T2|| : 15.4467 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 | | 0.903682 | | 3 1 | 2 3 | 64 | | 0.396652 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.013309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.012921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4070 % Double Excitation Contribution (+/-): 0.7544 % / 1.8385 % ||T1||/||T2|| : 6.1291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.871094 | | 3 1 | 2 2 | 33 | | -0.320811 | | 3 1 | 2 3 | 64 | | -0.202719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042520 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.034694 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.042353 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4561 % Double Excitation Contribution (+/-): 0.7384 % / 1.8054 % ||T1||/||T2|| : 6.1895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.543740 | | 1 3 | 2 1 | 111 | | 0.697532 | | 1 3 | 3 1 | 112 | | 0.336589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.032246 | | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.035885 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.040634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031899 ******************************************************************************* -------------------------- 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. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2857962160 7.7769106395 2 0.2871971391 7.8150316968 3 0.5135270983 13.9737831744 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.192624221664005 @@ 4 2 -124.191223298542539 @@ 4 3 -123.964893339357417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1677 % Double Excitation Contribution : 9.8323 % ||T1||/||T2|| : 3.0283 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 | | 0.633548 | | 2 3 | 2 1 | 81 | | 0.210370 | | 3 2 | 1 1 | 49 | | 0.633548 | | 3 2 | 2 1 | 50 | | 0.210370 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.092722 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.085526 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.085526 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.092722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.189913 Printed all double excitations greater than 0.062713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7915 % Double Excitation Contribution : 9.2085 % ||T1||/||T2|| : 3.1400 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 | | -0.635955 | | 2 3 | 2 1 | 81 | | -0.209761 | | 3 2 | 1 1 | 49 | | 0.635955 | | 3 2 | 2 1 | 50 | | 0.209761 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.082320 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.082320 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.082320 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.082320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.190569 Printed all double excitations greater than 0.060691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4255 % Double Excitation Contribution : 9.5745 % ||T1||/||T2|| : 3.0732 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 | | 0.216073 | | 2 3 | 2 1 | 81 | | -0.627737 | | 3 2 | 1 1 | 49 | | 0.216073 | | 3 2 | 2 1 | 50 | | -0.627737 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.089172 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.080203 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.080203 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.089172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.190185 Printed all double excitations greater than 0.061885 ******************************************************************************* -------------------------- 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. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2820862479 7.6759572709 2 0.2868290258 7.8050148239 3 0.5142545026 13.9935768510 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.196334189809292 @@ 4 2 -124.191591411857857 @@ 4 3 -123.964165935103821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8011 % Double Excitation Contribution (+/-): 0.9485 % / 2.2503 % ||T1||/||T2|| : 5.5010 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 | | 0.655836 | | 2 3 | 2 1 | 81 | | 0.214714 | | 3 2 | 1 1 | 49 | | 0.655836 | | 3 2 | 2 1 | 50 | | 0.214714 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040318 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.036587 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.036587 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5563 % Double Excitation Contribution (+/-): 0.9760 % / 2.4677 % ||T1||/||T2|| : 5.2952 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 | | -0.656147 | | 2 3 | 2 1 | 81 | | -0.215248 | | 3 2 | 1 1 | 49 | | 0.656147 | | 3 2 | 2 1 | 50 | | 0.215248 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046171 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.038705 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038705 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.046171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2882 % Double Excitation Contribution (+/-): 1.2208 % / 2.4911 % ||T1||/||T2|| : 5.0932 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 | | 0.217610 | | 2 3 | 2 1 | 81 | | -0.650673 | | 3 2 | 1 1 | 49 | | 0.217610 | | 3 2 | 2 1 | 50 | | -0.650673 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.046081 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.041436 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.041436 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.046081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038532 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 : -124.4784204376689445 Iter. 1: Coupled cluster CCSD energy : -124.4637843205988048 Iter. 2: Coupled cluster CCSD energy : -124.4727009488730261 Iter. 3: Coupled cluster CCSD energy : -124.4781888627380226 Iter. 4: Coupled cluster CCSD energy : -124.4774689633302529 Iter. 5: Coupled cluster CCSD energy : -124.4775600205511807 Iter. 6: Coupled cluster CCSD energy : -124.4774830799309910 Iter. 7: Coupled cluster CCSD energy : -124.4774571019344336 Iter. 8: Coupled cluster CCSD energy : -124.4774524952155019 Iter. 9: Coupled cluster CCSD energy : -124.4774534310967056 Iter. 10: Coupled cluster CCSD energy : -124.4774519915374640 Iter. 11: Coupled cluster CCSD energy : -124.4774520654874976 Iter. 12: Coupled cluster CCSD energy : -124.4774519642822384 Iter. 13: Coupled cluster CCSD energy : -124.4774519776357806 Iter. 14: Coupled cluster CCSD energy : -124.4774519304499449 Iter. 15: Coupled cluster CCSD energy : -124.4774519240933017 CCSD energy converged to within 0.10D-07 is -124.477451924093 Final 2-norm of the CC vector function: 1.61321515D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1054801618 Total RSTAR energy: -124.4784204377 Total CCSD energy: -124.4774519241 +--------------------------------------------+ ! 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 0.3107238036 8.4552248022 2 0.3294415449 8.9645604542 3 0.3674458874 9.9987112196 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.166728120521356 @@ 1 2 -124.148010379148502 @@ 1 3 -124.110006036648201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3712 % Double Excitation Contribution : 8.6288 % ||T1||/||T2|| : 3.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.637181 | | 2 2 | 2 1 | 167 | | -0.206784 | | 3 3 | 1 1 | 197 | | 0.637181 | | 3 3 | 2 1 | 198 | | 0.206784 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.058922 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.058922 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.060960 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.060960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.058750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3801 % Double Excitation Contribution : 6.6199 % ||T1||/||T2|| : 3.7558 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 | | 0.226164 | | 1 1 | 2 3 | 112 | | 0.528476 | | 1 1 | 3 3 | 113 | | 0.265725 | | 2 2 | 1 1 | 166 | | 0.479295 | | 3 3 | 1 1 | 197 | | 0.479295 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.063318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.193267 Printed all double excitations greater than 0.051458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0895 % Double Excitation Contribution : 9.9105 % ||T1||/||T2|| : 3.0150 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 | | -0.240372 | | 1 1 | 2 3 | 112 | | 0.691848 | | 2 2 | 1 1 | 166 | | -0.376981 | | 3 3 | 1 1 | 197 | | -0.376981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068164 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.080808 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.106023 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.080808 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.106023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.189831 Printed all double excitations greater than 0.062962 -------------------------- 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 0.2840837498 7.7303120632 2 0.2959065740 8.0520274758 3 0.3060145102 8.3270784108 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.193368174307764 @@ 1 2 -124.181545350078167 @@ 1 3 -124.171437413897294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0070 % Double Excitation Contribution (+/-): 0.1927 % / 0.8003 % ||T1||/||T2|| : 9.9852 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 | | 0.434755 | | 1 1 | 2 3 | 112 | | 0.680448 | | 1 1 | 3 3 | 113 | | 0.551479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.004203 | | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.008518 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005388 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.004248 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008218 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004145 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (-) 6959 | -0.004010 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.007439 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007270 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.007689 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.008871 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.010021 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.012775 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.005201 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005426 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.004460 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | 0.004396 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.006123 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.004276 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008677 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (+) 6613 | 0.004117 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | 0.004162 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.004390 | | 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | 0.004033 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004311 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004379 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (-) 6963 | 0.004094 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.018022 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.009081 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006265 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.009901 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005427 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.016719 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007114 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008980 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010469 | | 1 1 1 1 | 9 2 3 3 | 119 112 | (-) 7133 | 0.004481 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007999 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.004013 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.008788 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009158 | | 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | 0.004098 | | 1 1 1 1 | 13 8 3 3 | 123 118 | (-) 7621 | 0.004374 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.005490 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.006795 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.008304 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.012307 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005100 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.004395 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005765 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004752 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.006026 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.010484 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.004950 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.005166 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.004431 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.004397 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.007193 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.007267 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.004247 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.006141 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005493 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004673 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.005485 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.004491 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004571 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.005490 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.006795 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.008304 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.012307 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005100 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.004395 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005765 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004752 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.006026 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.010484 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.004950 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.005166 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.004431 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.004397 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.007193 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.007267 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.004247 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.006141 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005493 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004673 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.005485 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.004491 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004571 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.011332 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.005412 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008660 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005708 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.007743 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.004010 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.005727 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | 0.004256 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.004178 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.004627 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.013523 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007077 | | 2 2 1 1 | 8 1 3 3 | 70 63 | (-) 28356 | -0.004223 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007232 | | 2 2 1 1 | 6 2 3 3 | 68 64 | (-) 28220 | 0.004126 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.006118 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.008055 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.005663 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.004406 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.004013 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.011332 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.005412 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008660 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005708 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.007743 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.004010 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.005727 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | 0.004256 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.004178 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.004627 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.013523 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007077 | | 3 3 1 1 | 8 1 3 3 | 70 63 | (-) 41886 | -0.004223 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007232 | | 3 3 1 1 | 6 2 3 3 | 68 64 | (-) 41750 | 0.004126 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.006118 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.008055 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.005663 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.004406 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.004013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.003986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5877 % Double Excitation Contribution (+/-): 0.9768 % / 1.4355 % ||T1||/||T2|| : 6.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.653738 | | 2 2 | 2 1 | 167 | | 0.210183 | | 3 3 | 1 1 | 197 | | 0.653739 | | 3 3 | 2 1 | 198 | | 0.210183 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.032607 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.032607 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.038424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4589 % Double Excitation Contribution (+/-): 0.7159 % / 1.8253 % ||T1||/||T2|| : 6.1929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.657038 | | 2 2 | 2 1 | 167 | | -0.210990 | | 3 3 | 1 1 | 197 | | 0.657038 | | 3 3 | 2 1 | 198 | | 0.210990 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.032158 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.032158 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.045867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031882 ******************************************************************************* -------------------------- 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 0.2186332964 5.9493146291 2 0.4142282413 11.2717238242 3 0.4186864147 11.3930368940 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.258818627706660 @@ 2 2 -124.063223682810460 @@ 2 3 -124.058765509389971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0531 % Double Excitation Contribution : 5.9469 % ||T1||/||T2|| : 3.9769 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 | | 0.901225 | | 2 1 | 2 3 | 64 | | 0.288962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.055850 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.088201 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052329 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.057881 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.193962 Printed all double excitations greater than 0.048773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4650 % Double Excitation Contribution : 10.5350 % ||T1||/||T2|| : 2.9141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.306578 | | 1 2 | 2 1 | 95 | | 0.433409 | | 1 2 | 3 1 | 96 | | 0.235672 | | 2 1 | 1 2 | 32 | | -0.630652 | | 2 1 | 2 2 | 33 | | -0.211507 | | 2 1 | 2 3 | 64 | | 0.242173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.109354 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100615 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.098821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.189172 Printed all double excitations greater than 0.064915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1475 % Double Excitation Contribution : 7.8525 % ||T1||/||T2|| : 3.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.329389 | | 1 2 | 2 1 | 95 | | -0.464710 | | 1 2 | 3 1 | 96 | | -0.251545 | | 2 1 | 1 3 | 63 | | -0.260889 | | 2 1 | 2 3 | 64 | | 0.651665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096949 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.089394 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057599 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.057371 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.063575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191987 Printed all double excitations greater than 0.056045 ******************************************************************************* -------------------------- 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 0.1197532602 3.2586519746 2 0.3781343303 10.2895585439 3 0.4044884577 11.0066908299 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.357698663861200 @@ 2 2 -124.099317593823613 @@ 2 3 -124.072963466430949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4190 % Double Excitation Contribution (+/-): 0.0854 % / 0.4957 % ||T1||/||T2|| : 13.0808 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 | | 0.902740 | | 2 1 | 2 3 | 64 | | 0.396088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020128 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.022658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3375 % Double Excitation Contribution (+/-): 0.5202 % / 2.1422 % ||T1||/||T2|| : 6.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.858666 | | 2 1 | 2 2 | 33 | | -0.323152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.033813 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.049975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7816 % Double Excitation Contribution (+/-): 0.3969 % / 1.8215 % ||T1||/||T2|| : 6.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.468797 | | 1 2 | 2 1 | 95 | | 0.693297 | | 1 2 | 3 1 | 96 | | 0.404508 | | 1 2 | 5 1 | 98 | | 0.209609 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.033492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029789 ******************************************************************************* -------------------------- 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 0.2186332964 5.9493146291 2 0.4142282413 11.2717238242 3 0.4186864147 11.3930368940 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.258818627706688 @@ 3 2 -124.063223682810474 @@ 3 3 -124.058765509389957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0531 % Double Excitation Contribution : 5.9469 % ||T1||/||T2|| : 3.9769 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 | | 0.901225 | | 3 1 | 2 3 | 64 | | 0.288962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.055850 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.088201 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052329 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.057881 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.193962 Printed all double excitations greater than 0.048773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4650 % Double Excitation Contribution : 10.5350 % ||T1||/||T2|| : 2.9141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.306578 | | 1 3 | 2 1 | 111 | | 0.433409 | | 1 3 | 3 1 | 112 | | 0.235672 | | 3 1 | 1 2 | 32 | | -0.630652 | | 3 1 | 2 2 | 33 | | -0.211507 | | 3 1 | 2 3 | 64 | | 0.242173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.109354 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100615 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.189172 Printed all double excitations greater than 0.064915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1475 % Double Excitation Contribution : 7.8525 % ||T1||/||T2|| : 3.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.329389 | | 1 3 | 2 1 | 111 | | -0.464710 | | 1 3 | 3 1 | 112 | | -0.251545 | | 3 1 | 1 3 | 63 | | -0.260889 | | 3 1 | 2 3 | 64 | | 0.651665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096949 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.089394 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057599 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.057371 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.063575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.191987 Printed all double excitations greater than 0.056045 ******************************************************************************* -------------------------- 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 0.1197532602 3.2586519746 2 0.3781343303 10.2895585439 3 0.4044884577 11.0066908299 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.357698663861228 @@ 3 2 -124.099317593823628 @@ 3 3 -124.072963466430934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4190 % Double Excitation Contribution (+/-): 0.0854 % / 0.4957 % ||T1||/||T2|| : 13.0808 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 | | 0.902740 | | 3 1 | 2 3 | 64 | | 0.396088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020128 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.022658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3375 % Double Excitation Contribution (+/-): 0.5202 % / 2.1422 % ||T1||/||T2|| : 6.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.858666 | | 3 1 | 2 2 | 33 | | -0.323152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.033813 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.049975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7816 % Double Excitation Contribution (+/-): 0.3969 % / 1.8215 % ||T1||/||T2|| : 6.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.468797 | | 1 3 | 2 1 | 111 | | 0.693297 | | 1 3 | 3 1 | 112 | | 0.404508 | | 1 3 | 5 1 | 114 | | 0.209609 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.033492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029789 ******************************************************************************* -------------------------- 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 0.3107248216 8.4552525053 2 0.3141181858 8.5475906421 3 0.4142999934 11.2736762979 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.166727102449968 @@ 4 2 -124.163333738259198 @@ 4 3 -124.063151930717780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0662 % Double Excitation Contribution : 9.9338 % ||T1||/||T2|| : 3.0111 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 | | 0.632609 | | 2 3 | 2 1 | 81 | | 0.205319 | | 3 2 | 1 1 | 49 | | 0.632609 | | 3 2 | 2 1 | 50 | | 0.205319 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.121061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7238 % Double Excitation Contribution : 7.2762 % ||T1||/||T2|| : 3.5698 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 | | -0.642584 | | 2 3 | 2 1 | 81 | | -0.207029 | | 3 2 | 1 1 | 49 | | 0.642584 | | 3 2 | 2 1 | 50 | | 0.207029 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.059524 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.059524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192586 Printed all double excitations greater than 0.053949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6050 % Double Excitation Contribution : 84.3950 % ||T1||/||T2|| : 0.4300 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 | | 0.108140 | | 3 2 | 1 1 | 49 | | 0.108140 | | 4 1 | 1 3 | 33 | | -0.342137 | | 4 1 | 2 3 | 34 | | 0.103528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.766757 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.312319 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.312319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.079006 Printed all double excitations greater than 0.183733 ******************************************************************************* -------------------------- 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 0.3060142085 8.3270702024 2 0.3099058271 8.4329665299 3 0.3996079602 10.8738857381 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.171437715547881 @@ 4 2 -124.167546097000070 @@ 4 3 -124.077843963904428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4589 % Double Excitation Contribution (+/-): 0.7158 % / 1.8253 % ||T1||/||T2|| : 6.1929 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 | | 0.657043 | | 2 3 | 2 1 | 81 | | 0.210977 | | 3 2 | 1 1 | 49 | | 0.657043 | | 3 2 | 2 1 | 50 | | 0.210977 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.032158 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.032158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4581 % Double Excitation Contribution (+/-): 0.7401 % / 2.8018 % ||T1||/||T2|| : 5.2185 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 | | -0.655252 | | 2 3 | 2 1 | 81 | | -0.211207 | | 3 2 | 1 1 | 49 | | 0.655252 | | 3 2 | 2 1 | 50 | | 0.211207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.071732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4664 % Double Excitation Contribution (+/-): 2.3253 % / 84.2084 % ||T1||/||T2|| : 0.3945 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 | | -0.246645 | | 3 2 | 1 1 | 49 | | 0.246645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.756664 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.324919 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.324919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.073393 Printed all double excitations greater than 0.186047 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 : -124.4774519240933017 Iter. 1: Coupled cluster CC3 energy : -124.4945063511511876 Iter. 2: Coupled cluster CC3 energy : -124.4935833363335433 Iter. 3: Coupled cluster CC3 energy : -124.4944553925670760 Iter. 4: Coupled cluster CC3 energy : -124.4948824609736135 Iter. 5: Coupled cluster CC3 energy : -124.4948505122015661 Iter. 6: Coupled cluster CC3 energy : -124.4948224305310731 Iter. 7: Coupled cluster CC3 energy : -124.4948309481084294 Iter. 8: Coupled cluster CC3 energy : -124.4948293203206902 Iter. 9: Coupled cluster CC3 energy : -124.4948291897776471 Iter. 10: Coupled cluster CC3 energy : -124.4948292834260002 Iter. 11: Coupled cluster CC3 energy : -124.4948292571120874 Iter. 12: Coupled cluster CC3 energy : -124.4948292453908891 Iter. 13: Coupled cluster CC3 energy : -124.4948292398889151 CC3 energy converged to within 0.10D-07 is -124.494829239889 Final 2-norm of the CC vector function: 1.48892119D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1054801618 Total RSTAR energy: -124.4774519241 Total CC3 energy: -124.4948292399 +--------------------------------------------+ ! 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= 0.367446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2945503605 8.0151230276 2 0.3081174505 8.3843023272 3 0.3561427438 9.6911370347 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.200278879431437 @@ 1 2 -124.186711789394337 @@ 1 3 -124.138686496103773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2924 % Double Excitation Contribution : 14.7076 % ||T1||/||T2|| : 2.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.611821 | | 2 2 | 2 1 | 167 | | -0.211563 | | 3 3 | 1 1 | 197 | | 0.611821 | | 3 3 | 2 1 | 198 | | 0.211563 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.083771 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.083771 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.098815 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.098815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.184708 Printed all double excitations greater than 0.076701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7779 % Double Excitation Contribution : 14.2221 % ||T1||/||T2|| : 2.4559 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 | | 0.254409 | | 1 1 | 2 3 | 112 | | 0.391707 | | 1 1 | 3 3 | 113 | | 0.231697 | | 2 2 | 1 1 | 166 | | 0.498559 | | 3 3 | 1 1 | 197 | | 0.498559 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086451 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.154493 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.086451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8988 Printed all single excitations greater than 0.185233 Printed all double excitations greater than 0.075424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7495 % Double Excitation Contribution : 13.2505 % ||T1||/||T2|| : 2.5587 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 | | 0.816905 | | 2 2 | 1 1 | 166 | | -0.229699 | | 3 3 | 1 1 | 197 | | -0.229699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.087120 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.075708 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.103311 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.121354 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.103311 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.121354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9149 Printed all single excitations greater than 0.186279 Printed all double excitations greater than 0.072803 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= 0.356143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294671 8.018407 2 0.308325 8.389962 3 0.356219 9.693218 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.138610033913409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3425 % Double Excitation Contribution : 14.6575 % ||T1||/||T2|| : 2.4130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.612016 | | 2 2 | 2 1 | 167 | | -0.211584 | | 3 3 | 1 1 | 197 | | 0.612016 | | 3 3 | 2 1 | 198 | | 0.211584 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.083609 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.083609 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.098451 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.098451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.184762 Printed all double excitations greater than 0.076570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8624 % Double Excitation Contribution : 14.1376 % ||T1||/||T2|| : 2.4644 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 | | 0.254206 | | 1 1 | 2 3 | 112 | | 0.392414 | | 1 1 | 3 3 | 113 | | 0.231836 | | 2 2 | 1 1 | 166 | | 0.498752 | | 3 3 | 1 1 | 197 | | 0.498752 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086042 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.153547 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.086042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8990 Printed all single excitations greater than 0.185324 Printed all double excitations greater than 0.075200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7664 % Double Excitation Contribution : 13.2336 % ||T1||/||T2|| : 2.5606 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 | | 0.816317 | | 2 2 | 1 1 | 166 | | -0.230742 | | 3 3 | 1 1 | 197 | | -0.230742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.087007 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.075484 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.103245 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.121310 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.103245 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.121310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.186297 Printed all double excitations greater than 0.072756 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= 0.308325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295182 8.032311 2 0.309154 8.412505 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= 0.309154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295171 8.032023 2 0.309141 8.412149 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.185688443461558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5542 % Double Excitation Contribution : 14.4458 % ||T1||/||T2|| : 2.4336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.612883 | | 2 2 | 2 1 | 167 | | -0.211531 | | 3 3 | 1 1 | 197 | | 0.612883 | | 3 3 | 2 1 | 198 | | 0.211531 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.082926 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.082926 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.097054 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.097054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.184991 Printed all double excitations greater than 0.076015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1960 % Double Excitation Contribution : 13.8040 % ||T1||/||T2|| : 2.4989 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 | | 0.253168 | | 1 1 | 2 3 | 112 | | 0.395135 | | 1 1 | 3 3 | 113 | | 0.232390 | | 2 2 | 1 1 | 166 | | 0.499590 | | 3 3 | 1 1 | 197 | | 0.499590 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.084429 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.149880 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.084429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9001 Printed all single excitations greater than 0.185684 Printed all double excitations greater than 0.074307 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295317 8.035998 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295317 8.035987 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 -124.199512134940107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6172 % Double Excitation Contribution : 14.3828 % ||T1||/||T2|| : 2.4398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.613137 | | 2 2 | 2 1 | 167 | | -0.211534 | | 3 3 | 1 1 | 197 | | 0.613137 | | 3 3 | 2 1 | 198 | | 0.211534 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.082735 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.082735 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.096647 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.096647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.185059 Printed all double excitations greater than 0.075849 -------------------------- 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= 0.306015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788253930 7.5872248959 2 0.2853462686 7.7646669467 3 0.2930832492 7.9752009007 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.216003846907867 @@ 1 2 -124.209482971329308 @@ 1 3 -124.201745990645762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5598 % Double Excitation Contribution (+/-): 0.3234 % / 1.1168 % ||T1||/||T2|| : 8.2726 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 | | 0.437796 | | 1 1 | 2 3 | 112 | | 0.683751 | | 1 1 | 3 3 | 113 | | 0.539531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.009768 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005748 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005043 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008785 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004972 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.008826 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007782 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008016 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.010497 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011252 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013790 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006157 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005649 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.007079 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005709 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009545 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004982 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019492 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.010099 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006402 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.010419 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005505 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017910 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007277 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009323 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011108 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008138 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.009711 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009473 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008291 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009818 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011707 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017988 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007638 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005105 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006865 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004995 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.007366 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.014826 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005518 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005763 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.008734 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006738 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.006222 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006203 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.012386 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.011392 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.007197 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.009471 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.004954 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.009998 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004997 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.007862 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005766 | | 2 1 2 1 | 1 6 1 3 | 166 116 | (+) 13811 | -0.005032 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004904 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008291 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009818 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011707 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017988 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007638 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005105 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006865 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004995 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.007366 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.014826 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005518 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005763 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.008734 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006738 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.006222 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006203 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.012386 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.011392 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.007197 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.009471 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.004954 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.009998 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004997 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.007862 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005766 | | 3 1 3 1 | 1 6 1 3 | 197 116 | (+) 19422 | -0.005032 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004904 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.007665 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.016870 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.007660 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009340 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005846 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010473 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005000 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006092 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005313 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005086 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014183 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007164 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007437 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005023 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.010146 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.013060 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008664 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.006835 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005430 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.016870 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.007660 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009340 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005846 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010473 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005000 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006092 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005313 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005086 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014183 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007164 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007437 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005023 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.010146 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.013060 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008664 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.006835 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.004800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2242 % Double Excitation Contribution (+/-): 2.3091 % / 2.4668 % ||T1||/||T2|| : 4.4653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.642138 | | 2 2 | 2 1 | 167 | | 0.217845 | | 3 3 | 1 1 | 197 | | 0.642138 | | 3 3 | 2 1 | 198 | | 0.217845 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.045172 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045172 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.080505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.043707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9419 % Double Excitation Contribution (+/-): 1.3915 % / 3.6666 % ||T1||/||T2|| : 4.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.645157 | | 2 2 | 2 1 | 167 | | -0.219499 | | 3 3 | 1 1 | 197 | | 0.645157 | | 3 3 | 2 1 | 198 | | 0.219499 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.045257 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045257 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.089323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044980 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= 0.293083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278886 7.588862 2 0.285417 7.766597 3 0.293175 7.977710 Converged root to diff. -0.000092 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.201653795746424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5618 % Double Excitation Contribution (+/-): 0.3226 % / 1.1156 % ||T1||/||T2|| : 8.2783 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 | | 0.437812 | | 1 1 | 2 3 | 112 | | 0.683756 | | 1 1 | 3 3 | 113 | | 0.539556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.009758 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005745 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005039 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008781 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004968 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.008818 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007778 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008017 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.010491 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011242 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013785 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006152 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005647 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.007076 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005708 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009544 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004979 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019486 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.010095 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006401 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.010418 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005505 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017908 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007276 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009322 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011107 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008138 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.009709 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009472 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008272 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009799 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011686 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017949 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007625 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005100 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006857 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004992 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.007362 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.014797 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005506 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005758 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.008721 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006741 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.006212 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006202 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.012369 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.011394 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.007188 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.009464 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.004949 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.009980 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004996 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.007853 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005767 | | 2 1 2 1 | 1 6 1 3 | 166 116 | (+) 13811 | -0.005027 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004903 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008272 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009799 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011686 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017949 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007625 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005100 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006857 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004992 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.007362 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.014797 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005506 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005758 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.008721 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006741 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.006212 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006202 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.012369 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.011394 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.007188 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.009464 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.004949 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.009980 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004996 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.007853 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005767 | | 3 1 3 1 | 1 6 1 3 | 197 116 | (+) 19422 | -0.005027 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004903 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.007608 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.016856 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.007656 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009339 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005847 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010468 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.005000 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006091 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005309 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005085 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014181 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007163 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007436 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005023 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.010137 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.013054 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008661 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.006833 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005429 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.016856 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.007656 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009339 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005847 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010468 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.005000 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006091 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005309 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005085 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014181 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007163 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007436 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005023 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.010137 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.013054 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008661 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.006833 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.004797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2464 % Double Excitation Contribution (+/-): 2.2942 % / 2.4594 % ||T1||/||T2|| : 4.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.642243 | | 2 2 | 2 1 | 167 | | 0.217862 | | 3 3 | 1 1 | 197 | | 0.642243 | | 3 3 | 2 1 | 198 | | 0.217862 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.045087 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045087 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.080045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9655 % Double Excitation Contribution (+/-): 1.3854 % / 3.6491 % ||T1||/||T2|| : 4.3432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.645255 | | 2 2 | 2 1 | 167 | | -0.219480 | | 3 3 | 1 1 | 197 | | 0.645255 | | 3 3 | 2 1 | 198 | | 0.219480 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.045158 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045158 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.088870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194901 Printed all double excitations greater than 0.044875 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= 0.285417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278930 7.590076 2 0.285468 7.767968 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.209361673502798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5644 % Double Excitation Contribution (+/-): 0.3219 % / 1.1137 % ||T1||/||T2|| : 8.2860 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 | | 0.437791 | | 1 1 | 2 3 | 112 | | 0.683727 | | 1 1 | 3 3 | 113 | | 0.539604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.009754 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005745 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005036 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008779 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004965 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.008812 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007778 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008014 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.010482 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011233 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013781 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006147 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005646 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.007068 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005702 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009542 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004976 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019479 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.010088 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006401 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.010415 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005505 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017904 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007275 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009320 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011104 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008137 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.009706 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009471 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008252 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009774 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011655 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017911 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007609 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005095 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006852 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004993 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.007344 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.014778 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005500 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005755 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.008706 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006718 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.006201 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006184 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.012349 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.011366 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.007173 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.009443 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.004940 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.009972 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004996 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.007847 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005761 | | 2 1 2 1 | 1 6 1 3 | 166 116 | (+) 13811 | -0.005023 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004902 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008252 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009774 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011655 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017911 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007609 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005095 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006852 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004993 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.007344 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.014778 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005500 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005755 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.008706 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006718 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.006201 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006184 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.012349 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.011366 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.007173 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.009443 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.004940 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.009972 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004996 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.007847 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005761 | | 3 1 3 1 | 1 6 1 3 | 197 116 | (+) 19422 | -0.005023 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004902 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.007592 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.016828 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.007647 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009337 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005847 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010455 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.004996 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006091 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005304 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005084 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014177 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007162 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007435 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005019 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.010115 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.013026 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008645 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.006821 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005423 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.016828 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.007647 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009337 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005847 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010455 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.004996 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006091 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005304 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005084 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014177 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007162 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007435 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005019 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.010115 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.013026 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008645 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.006821 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.004793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2605 % Double Excitation Contribution (+/-): 2.2850 % / 2.4544 % ||T1||/||T2|| : 4.4832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.642309 | | 2 2 | 2 1 | 167 | | 0.217841 | | 3 3 | 1 1 | 197 | | 0.642309 | | 3 3 | 2 1 | 198 | | 0.217841 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.045031 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.045031 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.079770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195203 Printed all double excitations greater than 0.043541 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278949 7.590582 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.215880470707887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5644 % Double Excitation Contribution (+/-): 0.3219 % / 1.1137 % ||T1||/||T2|| : 8.2860 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 | | 0.437791 | | 1 1 | 2 3 | 112 | | 0.683727 | | 1 1 | 3 3 | 113 | | 0.539604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.009754 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.005745 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005036 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.008779 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.004965 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.008812 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.007778 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008014 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.010482 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.011233 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.013781 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006147 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005646 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | -0.007068 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.005702 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.009542 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.004976 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019479 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.010088 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.006401 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.010415 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.005505 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017904 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.007275 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009320 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011104 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008137 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.009706 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.009471 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008252 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009774 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011655 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017911 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.007609 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | 0.005095 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.006852 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004993 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.007344 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.014778 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005500 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005755 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.008706 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.006718 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.006201 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.006184 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.012349 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.011366 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.007173 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.009443 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.004940 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.009972 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | -0.004996 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.007847 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.005761 | | 2 1 2 1 | 1 6 1 3 | 166 116 | (+) 13811 | -0.005023 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | -0.004902 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008252 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009774 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011655 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017911 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.007609 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | 0.005095 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.006852 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004993 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.007344 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.014778 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005500 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005755 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.008706 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.006718 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.006201 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.006184 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.012349 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.011366 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.007173 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.009443 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.004940 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.009972 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | -0.004996 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.007847 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.005761 | | 3 1 3 1 | 1 6 1 3 | 197 116 | (+) 19422 | -0.005023 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | -0.004902 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.007592 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.016828 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.007647 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.009337 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.005847 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.010455 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | 0.004996 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006091 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005304 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005084 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014177 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007162 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.007435 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005019 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.010115 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.013026 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008645 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.006821 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005423 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.016828 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.007647 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.009337 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.005847 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.010455 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | 0.004996 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006091 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005304 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005084 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014177 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007162 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.007435 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005019 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.010115 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.013026 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008645 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.006821 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.004793 ******************************************************************************* -------------------------- 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= 0.418686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2161684678 5.8822432315 2 0.3937601882 10.7147597674 3 0.4117402424 11.2040219299 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.278660772083626 @@ 2 2 -124.101069051700193 @@ 2 3 -124.083088997515759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5978 % Double Excitation Contribution : 7.4022 % ||T1||/||T2|| : 3.5369 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 | | 0.896603 | | 2 1 | 2 3 | 64 | | 0.279111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060173 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092271 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055360 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066507 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059917 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192455 Printed all double excitations greater than 0.054414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7023 % Double Excitation Contribution : 25.2977 % ||T1||/||T2|| : 1.7184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.206704 | | 2 1 | 1 2 | 32 | | -0.690311 | | 2 1 | 2 2 | 33 | | -0.232364 | | 2 1 | 1 3 | 63 | | -0.206096 | | 2 1 | 2 3 | 64 | | 0.290725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142019 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.129969 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.150485 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.252864 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.110208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.172861 Printed all double excitations greater than 0.100594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0558 % Double Excitation Contribution : 12.9442 % ||T1||/||T2|| : 2.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.325244 | | 1 2 | 2 1 | 95 | | -0.501372 | | 1 2 | 3 1 | 96 | | -0.292598 | | 2 1 | 1 3 | 63 | | -0.225550 | | 2 1 | 2 3 | 64 | | 0.581985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094514 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105943 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.072934 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.081165 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.075712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.186607 Printed all double excitations greater than 0.071956 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= 0.411740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216192 5.882884 2 0.393883 10.718107 3 0.411775 11.204973 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.083054040534222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6035 % Double Excitation Contribution : 7.3965 % ||T1||/||T2|| : 3.5383 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 | | 0.896623 | | 2 1 | 2 3 | 64 | | 0.279119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060172 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092274 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055350 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066473 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059825 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192461 Printed all double excitations greater than 0.054393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7917 % Double Excitation Contribution : 25.2083 % ||T1||/||T2|| : 1.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.207215 | | 2 1 | 1 2 | 32 | | -0.690669 | | 2 1 | 2 2 | 33 | | -0.232468 | | 2 1 | 1 3 | 63 | | -0.206274 | | 2 1 | 2 3 | 64 | | 0.290527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.141988 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.130041 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.149836 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.252067 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.109883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.172964 Printed all double excitations greater than 0.100416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0772 % Double Excitation Contribution : 12.9228 % ||T1||/||T2|| : 2.5958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.325307 | | 1 2 | 2 1 | 95 | | -0.501420 | | 1 2 | 3 1 | 96 | | -0.292576 | | 2 1 | 1 3 | 63 | | -0.225638 | | 2 1 | 2 3 | 64 | | 0.582069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094523 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105906 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.072759 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.081088 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.075590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.186630 Printed all double excitations greater than 0.071897 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= 0.393883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216250 5.884448 2 0.394185 10.726317 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= 0.394185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216249 5.884425 2 0.394180 10.726187 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.100649111416104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6205 % Double Excitation Contribution : 7.3795 % ||T1||/||T2|| : 3.5427 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 | | 0.896685 | | 2 1 | 2 3 | 64 | | 0.279217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060135 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092256 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055326 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066389 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059549 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.054331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0310 % Double Excitation Contribution : 24.9690 % ||T1||/||T2|| : 1.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | 0.209066 | | 2 1 | 1 2 | 32 | | -0.690667 | | 2 1 | 2 2 | 33 | | -0.232544 | | 2 1 | 1 3 | 63 | | -0.207007 | | 2 1 | 2 3 | 64 | | 0.291596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142267 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.130204 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.148154 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.249878 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.108737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.173241 Printed all double excitations greater than 0.099938 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216782 5.898929 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216780 5.898895 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.278048822655478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7649 % Double Excitation Contribution : 7.2351 % ||T1||/||T2|| : 3.5807 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 | | 0.897112 | | 2 1 | 2 3 | 64 | | 0.280233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.059892 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092110 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055075 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.065642 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.057250 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053796 ******************************************************************************* -------------------------- 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= 0.404488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210422667 3.2937276247 2 0.3638731206 9.9014912883 3 0.3992271594 10.8635236220 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.373786973192622 @@ 2 2 -124.130956119288300 @@ 2 3 -124.095602080470869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1961 % Double Excitation Contribution (+/-): 0.1304 % / 0.6735 % ||T1||/||T2|| : 11.1079 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 | | 0.904846 | | 2 1 | 2 3 | 64 | | 0.389663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022487 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0333 % Double Excitation Contribution (+/-): 1.8327 % / 6.1339 % ||T1||/||T2|| : 3.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.863868 | | 2 1 | 2 2 | 33 | | -0.332467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.086160 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.105460 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067933 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.086725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.191868 Printed all double excitations greater than 0.056451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4855 % Double Excitation Contribution (+/-): 1.3379 % / 5.1766 % ||T1||/||T2|| : 3.7882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.424891 | | 1 2 | 2 1 | 95 | | 0.703385 | | 1 2 | 3 1 | 96 | | 0.442140 | | 1 2 | 5 1 | 98 | | 0.204926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.065220 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058079 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.057153 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.077079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051047 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= 0.399227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121047 3.293845 2 0.363952 9.903645 3 0.399269 10.864649 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.095560719693324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1964 % Double Excitation Contribution (+/-): 0.1303 % / 0.6733 % ||T1||/||T2|| : 11.1104 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 | | 0.904842 | | 2 1 | 2 3 | 64 | | 0.389676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022490 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0849 % Double Excitation Contribution (+/-): 1.8167 % / 6.0984 % ||T1||/||T2|| : 3.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.864017 | | 2 1 | 2 2 | 33 | | -0.332520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.085496 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.104808 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067883 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.086123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5917 % Double Excitation Contribution (+/-): 1.3079 % / 5.1005 % ||T1||/||T2|| : 3.8216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.425394 | | 1 2 | 2 1 | 95 | | 0.703570 | | 1 2 | 3 1 | 96 | | 0.442060 | | 1 2 | 5 1 | 98 | | 0.204998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.063617 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.056644 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.056754 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.075180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193486 Printed all double excitations greater than 0.050629 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= 0.363952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121096 3.295179 2 0.364450 9.917198 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= 0.364450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121096 3.295177 2 0.364452 9.917247 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.130377106577910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2011 % Double Excitation Contribution (+/-): 0.1293 % / 0.6696 % ||T1||/||T2|| : 11.1430 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 | | 0.904799 | | 2 1 | 2 3 | 64 | | 0.389816 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022454 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4084 % Double Excitation Contribution (+/-): 1.7180 % / 5.8737 % ||T1||/||T2|| : 3.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.864893 | | 2 1 | 2 2 | 33 | | -0.332859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.081341 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.100562 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067577 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.082293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.055106 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121377 3.302849 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121377 3.302848 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 -124.373451820907107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2274 % Double Excitation Contribution (+/-): 0.1237 % / 0.6489 % ||T1||/||T2|| : 11.3326 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 | | 0.904546 | | 2 1 | 2 3 | 64 | | 0.390627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022266 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017580 ******************************************************************************* -------------------------- 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= 0.418686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2161684678 5.8822432315 2 0.3937601882 10.7147597674 3 0.4117402424 11.2040219299 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.278660772083654 @@ 3 2 -124.101069051700208 @@ 3 3 -124.083088997515759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5978 % Double Excitation Contribution : 7.4022 % ||T1||/||T2|| : 3.5369 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 | | 0.896603 | | 3 1 | 2 3 | 64 | | 0.279111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059917 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060173 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092271 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055360 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066507 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192455 Printed all double excitations greater than 0.054414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7023 % Double Excitation Contribution : 25.2977 % ||T1||/||T2|| : 1.7184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.206704 | | 3 1 | 1 2 | 32 | | -0.690311 | | 3 1 | 2 2 | 33 | | -0.232364 | | 3 1 | 1 3 | 63 | | -0.206096 | | 3 1 | 2 3 | 64 | | 0.290725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142019 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.129969 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.252864 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.150485 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.110208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.172861 Printed all double excitations greater than 0.100594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0558 % Double Excitation Contribution : 12.9442 % ||T1||/||T2|| : 2.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.325244 | | 1 3 | 2 1 | 111 | | -0.501372 | | 1 3 | 3 1 | 112 | | -0.292598 | | 3 1 | 1 3 | 63 | | -0.225550 | | 3 1 | 2 3 | 64 | | 0.581985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094514 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105943 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.072934 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.081165 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.075712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.186607 Printed all double excitations greater than 0.071956 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= 0.411740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216192 5.882884 2 0.393883 10.718107 3 0.411775 11.204973 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.083054040534236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6035 % Double Excitation Contribution : 7.3965 % ||T1||/||T2|| : 3.5383 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 | | 0.896623 | | 3 1 | 2 3 | 64 | | 0.279119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059825 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060172 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092274 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055350 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066473 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192461 Printed all double excitations greater than 0.054393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7917 % Double Excitation Contribution : 25.2083 % ||T1||/||T2|| : 1.7225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.207215 | | 3 1 | 1 2 | 32 | | -0.690669 | | 3 1 | 2 2 | 33 | | -0.232468 | | 3 1 | 1 3 | 63 | | -0.206274 | | 3 1 | 2 3 | 64 | | 0.290527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.141988 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.130041 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.252067 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.149836 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.109883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.172964 Printed all double excitations greater than 0.100416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0772 % Double Excitation Contribution : 12.9228 % ||T1||/||T2|| : 2.5958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.325307 | | 1 3 | 2 1 | 111 | | -0.501420 | | 1 3 | 3 1 | 112 | | -0.292576 | | 3 1 | 1 3 | 63 | | -0.225638 | | 3 1 | 2 3 | 64 | | 0.582069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.094523 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105906 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.072759 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.081088 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.075590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.186630 Printed all double excitations greater than 0.071897 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= 0.393883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216250 5.884448 2 0.394185 10.726317 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= 0.394185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216249 5.884425 2 0.394180 10.726187 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.100649111416118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6205 % Double Excitation Contribution : 7.3795 % ||T1||/||T2|| : 3.5427 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 | | 0.896685 | | 3 1 | 2 3 | 64 | | 0.279217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059549 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.060135 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092256 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055326 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066389 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.054331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0310 % Double Excitation Contribution : 24.9690 % ||T1||/||T2|| : 1.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | 0.209066 | | 3 1 | 1 2 | 32 | | -0.690667 | | 3 1 | 2 2 | 33 | | -0.232544 | | 3 1 | 1 3 | 63 | | -0.207007 | | 3 1 | 2 3 | 64 | | 0.291596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.142267 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.130204 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.249878 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.148154 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.108737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.173241 Printed all double excitations greater than 0.099938 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216782 5.898929 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216780 5.898895 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.278048822655492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7649 % Double Excitation Contribution : 7.2351 % ||T1||/||T2|| : 3.5807 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 | | 0.897112 | | 3 1 | 2 3 | 64 | | 0.280233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.057250 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.059892 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.092110 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055075 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.065642 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053796 ******************************************************************************* -------------------------- 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= 0.404488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210422667 3.2937276247 2 0.3638731206 9.9014912883 3 0.3992271594 10.8635236220 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.373786973192637 @@ 3 2 -124.130956119288314 @@ 3 3 -124.095602080470854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1961 % Double Excitation Contribution (+/-): 0.1304 % / 0.6735 % ||T1||/||T2|| : 11.1079 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 | | 0.904846 | | 3 1 | 2 3 | 64 | | 0.389663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022487 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0333 % Double Excitation Contribution (+/-): 1.8327 % / 6.1339 % ||T1||/||T2|| : 3.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.863868 | | 3 1 | 2 2 | 33 | | -0.332467 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067933 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.105460 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.086160 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.086725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.191868 Printed all double excitations greater than 0.056451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4855 % Double Excitation Contribution (+/-): 1.3379 % / 5.1766 % ||T1||/||T2|| : 3.7882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.424891 | | 1 3 | 2 1 | 111 | | 0.703385 | | 1 3 | 3 1 | 112 | | 0.442140 | | 1 3 | 5 1 | 114 | | 0.204926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.057153 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.058079 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.065220 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.077079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051047 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= 0.399227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121047 3.293845 2 0.363952 9.903645 3 0.399269 10.864649 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.095560719693324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1964 % Double Excitation Contribution (+/-): 0.1303 % / 0.6733 % ||T1||/||T2|| : 11.1104 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 | | 0.904842 | | 3 1 | 2 3 | 64 | | 0.389676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022490 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0849 % Double Excitation Contribution (+/-): 1.8167 % / 6.0984 % ||T1||/||T2|| : 3.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.864017 | | 3 1 | 2 2 | 33 | | -0.332520 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067883 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.104808 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.085496 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.086123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5917 % Double Excitation Contribution (+/-): 1.3079 % / 5.1005 % ||T1||/||T2|| : 3.8216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.425394 | | 1 3 | 2 1 | 111 | | 0.703570 | | 1 3 | 3 1 | 112 | | 0.442060 | | 1 3 | 5 1 | 114 | | 0.204998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.056754 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.056644 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.063617 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.075180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193486 Printed all double excitations greater than 0.050629 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= 0.363952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121096 3.295179 2 0.364450 9.917198 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= 0.364450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121096 3.295177 2 0.364452 9.917247 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.130377106577924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2011 % Double Excitation Contribution (+/-): 0.1293 % / 0.6696 % ||T1||/||T2|| : 11.1430 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 | | 0.904799 | | 3 1 | 2 3 | 64 | | 0.389816 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022454 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4084 % Double Excitation Contribution (+/-): 1.7180 % / 5.8737 % ||T1||/||T2|| : 3.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.864893 | | 3 1 | 2 2 | 33 | | -0.332859 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.067577 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.100562 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.081341 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.082293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.055106 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121377 3.302849 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121377 3.302848 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 -124.373451820907135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2274 % Double Excitation Contribution (+/-): 0.1237 % / 0.6489 % ||T1||/||T2|| : 11.3326 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 | | 0.904546 | | 3 1 | 2 3 | 64 | | 0.390627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022266 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.025257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017580 ******************************************************************************* -------------------------- 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= 0.414300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2940115719 8.0004618443 2 0.2978258622 8.1042539641 3 0.3753103621 10.2127144616 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.200817668020065 @@ 4 2 -124.197003377685263 @@ 4 3 -124.119518877769494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4965 % Double Excitation Contribution : 17.5035 % ||T1||/||T2|| : 2.1710 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 | | 0.601597 | | 2 3 | 2 1 | 81 | | 0.208388 | | 3 2 | 1 1 | 49 | | 0.601597 | | 3 2 | 2 1 | 50 | | 0.208388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.140597 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.101612 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096030 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.096030 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.101612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.181655 Printed all double excitations greater than 0.083674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4284 % Double Excitation Contribution : 14.5716 % ||T1||/||T2|| : 2.4213 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 | | -0.612982 | | 2 3 | 2 1 | 81 | | -0.211027 | | 3 2 | 1 1 | 49 | | 0.612982 | | 3 2 | 2 1 | 50 | | 0.211027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.084625 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.084625 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.096067 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.096067 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.096067 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.096067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.184855 Printed all double excitations greater than 0.076346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6234 % Double Excitation Contribution : 89.3766 % ||T1||/||T2|| : 0.3448 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 | | 0.112105 | | 3 2 | 1 1 | 49 | | 0.112105 | | 4 1 | 1 3 | 33 | | -0.259622 | | 4 1 | 2 3 | 34 | | 0.090223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.801479 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.315758 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.315758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.065187 Printed all double excitations greater than 0.189078 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= 0.375310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294464 8.012772 2 0.298244 8.115641 3 0.376087 10.233861 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= 0.376087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294457 8.012579 2 0.298238 8.115457 3 0.376072 10.233447 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.118756974094026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7372 % Double Excitation Contribution : 17.2628 % ||T1||/||T2|| : 2.1893 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 | | 0.602563 | | 2 3 | 2 1 | 81 | | 0.208435 | | 3 2 | 1 1 | 49 | | 0.602563 | | 3 2 | 2 1 | 50 | | 0.208435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.139742 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.100401 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.094781 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.094781 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.100401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.181920 Printed all double excitations greater than 0.083097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6544 % Double Excitation Contribution : 14.3456 % ||T1||/||T2|| : 2.4435 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 | | -0.613880 | | 2 3 | 2 1 | 81 | | -0.211035 | | 3 2 | 1 1 | 49 | | 0.613880 | | 3 2 | 2 1 | 50 | | 0.211035 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.084049 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.084049 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.094718 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.094718 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.094718 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.094718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.185099 Printed all double excitations greater than 0.075751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7036 % Double Excitation Contribution : 89.2964 % ||T1||/||T2|| : 0.3462 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 | | 0.112241 | | 3 2 | 1 1 | 49 | | 0.112241 | | 4 1 | 1 3 | 33 | | -0.260989 | | 4 1 | 2 3 | 34 | | 0.090487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.801128 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.315884 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.315884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.065433 Printed all double excitations greater than 0.188994 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= 0.298238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295283 8.035059 2 0.299007 8.136395 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= 0.299007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295274 8.034816 2 0.299001 8.136239 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.195827950809999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1679 % Double Excitation Contribution : 16.8321 % ||T1||/||T2|| : 2.2228 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 | | 0.604301 | | 2 3 | 2 1 | 81 | | 0.208497 | | 3 2 | 1 1 | 49 | | 0.604301 | | 3 2 | 2 1 | 50 | | 0.208497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.138240 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.098220 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.092530 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092530 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.098220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.182393 Printed all double excitations greater than 0.082054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0628 % Double Excitation Contribution : 13.9372 % ||T1||/||T2|| : 2.4850 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 | | -0.615496 | | 2 3 | 2 1 | 81 | | -0.211060 | | 3 2 | 1 1 | 49 | | 0.615496 | | 3 2 | 2 1 | 50 | | 0.211060 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.083000 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.083000 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.092271 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.092271 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092271 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.092271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.185540 Printed all double excitations greater than 0.074665 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295313 8.035870 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.199516437567738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1864 % Double Excitation Contribution : 16.8136 % ||T1||/||T2|| : 2.2243 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 | | 0.604369 | | 2 3 | 2 1 | 81 | | 0.208519 | | 3 2 | 1 1 | 49 | | 0.604369 | | 3 2 | 2 1 | 50 | | 0.208519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.138195 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.098115 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.092424 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092424 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.098115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.182413 Printed all double excitations greater than 0.082009 ******************************************************************************* -------------------------- 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= 0.399608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2922967472 7.9537990905 2 0.2939080446 7.9976447247 3 0.3468667820 9.4387252739 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.202532492721488 @@ 4 2 -124.200921195263192 @@ 4 3 -124.147962457918752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7455 % Double Excitation Contribution (+/-): 1.4380 % / 3.8165 % ||T1||/||T2|| : 4.2463 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 | | 0.644303 | | 2 3 | 2 1 | 81 | | 0.219857 | | 3 2 | 1 1 | 49 | | 0.644303 | | 3 2 | 2 1 | 50 | | 0.219857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.046006 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.046006 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.048879 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.048879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194675 Printed all double excitations greater than 0.045845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8260 % Double Excitation Contribution (+/-): 1.5556 % / 5.6184 % ||T1||/||T2|| : 3.5971 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 | | -0.639005 | | 2 3 | 2 1 | 81 | | -0.219296 | | 3 2 | 1 1 | 49 | | 0.639005 | | 3 2 | 2 1 | 50 | | 0.219296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.105460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192693 Printed all double excitations greater than 0.053568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2044 % Double Excitation Contribution (+/-): 5.0213 % / 74.7742 % ||T1||/||T2|| : 0.5032 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 | | -0.298539 | | 2 3 | 2 1 | 81 | | -0.098794 | | 3 2 | 1 1 | 49 | | 0.298539 | | 3 2 | 2 1 | 50 | | 0.098794 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.707829 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.297935 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.297935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.089899 Printed all double excitations greater than 0.178657 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= 0.346867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292754 7.966247 2 0.294475 8.013082 3 0.348266 9.476792 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= 0.348266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292734 7.965697 2 0.294486 8.013378 3 0.348231 9.475848 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.146598206180172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8568 % Double Excitation Contribution (+/-): 1.4108 % / 3.7324 % ||T1||/||T2|| : 4.2945 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 | | 0.644788 | | 2 3 | 2 1 | 81 | | 0.219652 | | 3 2 | 1 1 | 49 | | 0.644788 | | 3 2 | 2 1 | 50 | | 0.219652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.045563 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.045563 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.047904 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.047904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194789 Printed all double excitations greater than 0.045357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9952 % Double Excitation Contribution (+/-): 1.5221 % / 5.4827 % ||T1||/||T2|| : 3.6436 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 | | -0.639698 | | 2 3 | 2 1 | 81 | | -0.219160 | | 3 2 | 1 1 | 49 | | 0.639698 | | 3 2 | 2 1 | 50 | | 0.219160 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.103679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0155 % Double Excitation Contribution (+/-): 4.9414 % / 75.0430 % ||T1||/||T2|| : 0.5002 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 | | -0.297233 | | 2 3 | 2 1 | 81 | | -0.097978 | | 3 2 | 1 1 | 49 | | 0.297233 | | 3 2 | 2 1 | 50 | | 0.097978 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.709730 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.298940 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.298940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.089477 Printed all double excitations greater than 0.178868 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= 0.294486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293177 7.977744 2 0.294995 8.027218 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= 0.294995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293181 7.977873 2 0.294999 8.027343 Converged root to diff. -0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.199829785412135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9637 % Double Excitation Contribution (+/-): 1.3852 % / 3.6511 % ||T1||/||T2|| : 4.3423 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 | | 0.645250 | | 2 3 | 2 1 | 81 | | 0.219467 | | 3 2 | 1 1 | 49 | | 0.645250 | | 3 2 | 2 1 | 50 | | 0.219467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.045145 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.045145 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046972 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.046972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1522 % Double Excitation Contribution (+/-): 1.4928 % / 5.3551 % ||T1||/||T2|| : 3.6882 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 | | -0.640364 | | 2 3 | 2 1 | 81 | | -0.218964 | | 3 2 | 1 1 | 49 | | 0.640364 | | 3 2 | 2 1 | 50 | | 0.218964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.101951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.193031 Printed all double excitations greater than 0.052337 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293182 7.977881 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.201647514272324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9658 % Double Excitation Contribution (+/-): 1.3847 % / 3.6495 % ||T1||/||T2|| : 4.3433 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 | | 0.645261 | | 2 3 | 2 1 | 81 | | 0.219462 | | 3 2 | 1 1 | 49 | | 0.645261 | | 3 2 | 2 1 | 50 | | 0.219462 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.045141 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.045141 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046953 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.046953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194901 Printed all double excitations greater than 0.044874 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1054801618 Total MP2 energy: -124.4691574267 Total CC2 energy: -124.4784204377 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2857959 | 7.77690 | 62724.954 | 91.70 | | ^1A1 | 2 | 0.2924283 | 7.95738 | 64180.591 | 90.02 | | ^1A1 | 3 | 0.3534387 | 9.61756 | 77570.837 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2739429 | 7.45437 | 60123.526 | 97.35 | | ^3A1 | 2 | 0.2790407 | 7.59308 | 61242.357 | 98.66 | | ^3A1 | 3 | 0.2820850 | 7.67592 | 61910.510 | 96.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2152451 | 5.85712 | 47240.830 | 95.99 | | ^1B1 | 2 | 0.4050898 | 11.02305 | 88906.933 | 92.15 | | ^1B1 | 3 | 0.4113891 | 11.19447 | 90289.462 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1122916 | 3.05561 | 24645.150 | 99.58 | | ^3B1 | 2 | 0.3679403 | 10.01216 | 80753.560 | 97.41 | | ^3B1 | 3 | 0.3954756 | 10.76144 | 86796.868 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2152451 | 5.85712 | 47240.830 | 95.99 | | ^1B2 | 2 | 0.4050898 | 11.02305 | 88906.933 | 92.15 | | ^1B2 | 3 | 0.4113891 | 11.19447 | 90289.462 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1122916 | 3.05561 | 24645.150 | 99.58 | | ^3B2 | 2 | 0.3679403 | 10.01216 | 80753.560 | 97.41 | | ^3B2 | 3 | 0.3954756 | 10.76144 | 86796.868 | 97.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2857962 | 7.77691 | 62725.019 | 90.17 | | ^1A2 | 2 | 0.2871971 | 7.81503 | 63032.486 | 90.79 | | ^1A2 | 3 | 0.5135271 | 13.97378 | 112706.170 | 90.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2820862 | 7.67596 | 61910.775 | 96.80 | | ^3A2 | 2 | 0.2868290 | 7.80501 | 62951.694 | 96.56 | | ^3A2 | 3 | 0.5142545 | 13.99358 | 112865.816 | 96.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1926245166 2 ^1A1 -124.1859921476 3 ^1A1 -124.1249816962 1 ^3A1 -124.2044774957 2 ^3A1 -124.1993797259 3 ^3A1 -124.1963353966 1 ^1B1 -124.2631753768 2 ^1B1 -124.0733306411 3 ^1B1 -124.0670313755 1 ^3B1 -124.3661288723 2 ^3B1 -124.1104801404 3 ^3B1 -124.0829448045 1 ^1B2 -124.2631753768 2 ^1B2 -124.0733306411 3 ^1B2 -124.0670313755 1 ^3B2 -124.3661288723 2 ^3B2 -124.1104801404 3 ^3B2 -124.0829448045 1 ^1A2 -124.1926242217 2 ^1A2 -124.1912232985 3 ^1A2 -123.9648933394 1 ^3A2 -124.1963341898 2 ^3A2 -124.1915914119 3 ^3A2 -123.9641659351 Total SCF energy: -124.1054801618 Total RSTAR energy: -124.4784204377 Total CCSD energy: -124.4774519241 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3107238 | 8.45522 | 68195.992 | 91.37 | | ^1A1 | 2 | 0.3294415 | 8.96456 | 72304.061 | 93.38 | | ^1A1 | 3 | 0.3674459 | 9.99871 | 80645.050 | 90.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2840837 | 7.73031 | 62349.176 | 99.01 | | ^3A1 | 2 | 0.2959066 | 8.05203 | 64943.986 | 97.59 | | ^3A1 | 3 | 0.3060145 | 8.32708 | 67162.421 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2186333 | 5.94931 | 47984.462 | 94.05 | | ^1B1 | 2 | 0.4142282 | 11.27172 | 90912.590 | 89.46 | | ^1B1 | 3 | 0.4186864 | 11.39304 | 91891.046 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1197533 | 3.25865 | 26282.802 | 99.42 | | ^3B1 | 2 | 0.3781343 | 10.28956 | 82990.892 | 97.34 | | ^3B1 | 3 | 0.4044885 | 11.00669 | 88774.954 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2186333 | 5.94931 | 47984.462 | 94.05 | | ^1B2 | 2 | 0.4142282 | 11.27172 | 90912.590 | 89.46 | | ^1B2 | 3 | 0.4186864 | 11.39304 | 91891.046 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1197533 | 3.25865 | 26282.802 | 99.42 | | ^3B2 | 2 | 0.3781343 | 10.28956 | 82990.892 | 97.34 | | ^3B2 | 3 | 0.4044885 | 11.00669 | 88774.954 | 97.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3107248 | 8.45525 | 68196.215 | 90.07 | | ^1A2 | 2 | 0.3141182 | 8.54759 | 68940.972 | 92.72 | | ^1A2 | 3 | 0.4143000 | 11.27368 | 90928.337 | 15.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3060142 | 8.32707 | 67162.355 | 97.46 | | ^3A2 | 2 | 0.3099058 | 8.43297 | 68016.467 | 96.46 | | ^3A2 | 3 | 0.3996080 | 10.87389 | 87703.809 | 13.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1667281205 2 ^1A1 -124.1480103791 3 ^1A1 -124.1100060366 1 ^3A1 -124.1933681743 2 ^3A1 -124.1815453501 3 ^3A1 -124.1714374139 1 ^1B1 -124.2588186277 2 ^1B1 -124.0632236828 3 ^1B1 -124.0587655094 1 ^3B1 -124.3576986639 2 ^3B1 -124.0993175938 3 ^3B1 -124.0729634664 1 ^1B2 -124.2588186277 2 ^1B2 -124.0632236828 3 ^1B2 -124.0587655094 1 ^3B2 -124.3576986639 2 ^3B2 -124.0993175938 3 ^3B2 -124.0729634664 1 ^1A2 -124.1667271024 2 ^1A2 -124.1633337383 3 ^1A2 -124.0631519307 1 ^3A2 -124.1714377155 2 ^3A2 -124.1675460970 3 ^3A2 -124.0778439639 Total SCF energy: -124.1054801618 Total RSTAR energy: -124.4774519241 Total CC3 energy: -124.4948292399 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2953171 | 8.03599 | 64814.612 | 85.62 | | ^1A1 | 2 | 0.3091408 | 8.41215 | 67848.562 | 86.20 | | ^1A1 | 3 | 0.3562192 | 9.69322 | 78181.078 | 86.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2789488 | 7.59058 | 61222.178 | 98.56 | | ^3A1 | 2 | 0.2854676 | 7.76797 | 62652.888 | 95.26 | | ^3A1 | 3 | 0.2931754 | 7.97771 | 64344.572 | 94.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2167804 | 5.89890 | 47577.802 | 92.76 | | ^1B1 | 2 | 0.3941801 | 10.72619 | 86512.538 | 75.03 | | ^1B1 | 3 | 0.4117752 | 11.20497 | 90374.209 | 87.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1213774 | 3.30285 | 26639.264 | 99.23 | | ^3B1 | 2 | 0.3644521 | 9.91725 | 79987.997 | 92.41 | | ^3B1 | 3 | 0.3992685 | 10.86465 | 87629.310 | 93.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2167804 | 5.89890 | 47577.802 | 92.76 | | ^1B2 | 2 | 0.3941801 | 10.72619 | 86512.538 | 75.03 | | ^1B2 | 3 | 0.4117752 | 11.20497 | 90374.209 | 87.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1213774 | 3.30285 | 26639.264 | 99.23 | | ^3B2 | 2 | 0.3644521 | 9.91725 | 79987.997 | 92.41 | | ^3B2 | 3 | 0.3992685 | 10.86465 | 87629.310 | 93.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2953128 | 8.03587 | 64813.668 | 83.19 | | ^1A2 | 2 | 0.2990013 | 8.13624 | 65623.197 | 86.06 | | ^1A2 | 3 | 0.3760723 | 10.23345 | 82538.321 | 10.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2931817 | 7.97788 | 64345.951 | 94.97 | | ^3A2 | 2 | 0.2949995 | 8.02734 | 64744.896 | 93.15 | | ^3A2 | 3 | 0.3482310 | 9.47585 | 76427.877 | 20.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1995121349 2 ^1A1 -124.1856884435 3 ^1A1 -124.1386100339 1 ^3A1 -124.2158804707 2 ^3A1 -124.2093616735 3 ^3A1 -124.2016537957 1 ^1B1 -124.2780488227 2 ^1B1 -124.1006491114 3 ^1B1 -124.0830540405 1 ^3B1 -124.3734518209 2 ^3B1 -124.1303771066 3 ^3B1 -124.0955607197 1 ^1B2 -124.2780488227 2 ^1B2 -124.1006491114 3 ^1B2 -124.0830540405 1 ^3B2 -124.3734518209 2 ^3B2 -124.1303771066 3 ^3B2 -124.0955607197 1 ^1A2 -124.1995164376 2 ^1A2 -124.1958279508 3 ^1A2 -124.1187569741 1 ^3A2 -124.2016475143 2 ^3A2 -124.1998297854 3 ^3A2 -124.1465982062 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 54727.410 13753.999 Date and time (Linux) : Wed Jan 22 17:22:02 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 12 minutes 15 seconds Total wall time used in DALTON: 3 hours 49 minutes 17 seconds Date and time (Linux) : Wed Jan 22 17:22:02 2020 Host name : nazare089.cluster