************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:40:28 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.55032385 Isotope 1 5 : 0.00000000 0.00000000 -0.94967615 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9496761465 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.391663 0.000000 1.000000 0.000000 IC 4.391663 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 115076.92 MHz ( 3.838553 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 0.20453395 0.51987341 1.73411103 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.12 seconds Total CPU time used in HERMIT: 4.44 seconds Total wall time used in HERMIT: 1.12 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 -26.390174 -7.796950 -1.794735 -0.756209 -0.336197 -0.110835 Huckel EWMO eigenvalues for symmetry : 2 -0.829526 -0.210374 Huckel EWMO eigenvalues for symmetry : 3 -0.829526 -0.210374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:40:29 2020 Host name : nazare013.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.10 seconds WALL time used in FORMSUP is 0.52 seconds @ 1 -122.813956616 4.47D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.979495 @ MULPOP B -0.49; F 0.49; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.389608646 1.28D+00 -5.76D-01 5 1 1 0 Virial theorem: -V/T = 1.951830 @ MULPOP B -0.20; F 0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.434390116 2.88D-01 -4.48D-02 5 1 1 0 Virial theorem: -V/T = 1.968233 @ MULPOP B -0.22; F 0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.439158627 8.31D-02 -4.77D-03 5 1 1 0 Virial theorem: -V/T = 1.965309 @ MULPOP B -0.13; F 0.13; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.439712017 1.77D-02 -5.53D-04 5 1 1 0 Virial theorem: -V/T = 1.965947 @ MULPOP B -0.11; F 0.11; ----------------------------------------------------------------------------- @ 6 -123.439768156 3.59D-03 -5.61D-05 5 1 1 0 Virial theorem: -V/T = 1.965890 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 7 -123.439770627 5.74D-04 -2.47D-06 5 1 1 0 Virial theorem: -V/T = 1.965909 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 8 -123.439770679 7.67D-05 -5.13D-08 5 1 1 0 Virial theorem: -V/T = 1.965906 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 9 -123.439770679 9.32D-06 -7.47D-10 5 1 1 0 Virial theorem: -V/T = 1.965906 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 10 -123.439770679 1.09D-06 -8.38D-12 5 1 1 0 Virial theorem: -V/T = 1.965906 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 11 -123.439770679 3.33D-07 -9.66D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -123.439770679340 3.33D-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 -26.46097120 -7.65108581 -1.94654937 -1.00335949 -0.35541338 0.10178412 0.16905156 0.35114580 0.37771496 0.46221448 0.57229056 0.64381479 0.94643192 1.04263795 1.20178477 1.22278195 1.31785153 1.40366032 1.61480617 2.03976836 2.10112027 2.41479708 2.44509052 2.74487240 2.84925486 2 B1 -0.99796508 0.11254072 0.31171153 0.43862821 0.64277669 0.82845313 1.22979728 1.25527690 1.46231714 1.61975653 2.12638174 2.62086542 3.32311005 3.35079033 3.86820828 3.94581362 4.04680823 4.66550884 5.12815234 5.20775377 5.88041369 3 B2 -0.99796508 0.11254072 0.31171153 0.43862821 0.64277669 0.82845313 1.22979728 1.25527690 1.46231714 1.61975653 2.12638174 2.62086542 3.32311005 3.35079033 3.86820828 3.94581362 4.04680823 4.66550884 5.12815234 5.20775377 5.88041369 4 A2 0.37771496 1.04263795 1.20178477 2.10112027 2.41479708 3.42150261 3.71707506 4.04032790 5.05041295 5.59410167 6.86421805 11.79176923 12.56883555 15.03819053 16.16632199 31.53465149 E(LUMO) : 0.10178412 au (symmetry 1) - E(HOMO) : -0.35541338 au (symmetry 1) ------------------------------------------ gap : 0.45719750 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.274 0.817 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.439770679340 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -153.439770679340 @ Final gradient norm: 0.000000332931 Date and time (Linux) : Wed Jan 22 09:40:30 2020 Host name : nazare013.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 0.0002 0.9936 -0.0589 0.0266 0.0005 -0.1133 0.0977 2 B :s 0.0009 0.0155 0.5886 -0.5393 -0.6567 -0.6390 0.6877 3 B :s -0.0044 -0.0485 -0.1747 -0.0356 0.1198 -3.5952 3.5683 4 B :s 0.0004 -0.0005 -0.3517 0.3699 -0.1065 3.2526 -6.3185 5 B :s -0.0003 -0.0050 -0.1713 0.1851 -0.3753 6.1510 -6.0872 6 B :pz 0.0009 0.1089 0.7321 -0.8039 0.6822 0.2156 -0.1821 7 B :pz -0.0032 -0.0913 -0.2557 0.1088 -0.0595 0.2392 0.2246 8 B :pz -0.0004 -0.0497 -0.3606 0.3862 -0.1488 -2.1440 -3.0894 9 B :pz -0.0002 -0.0278 -0.1849 0.2091 -0.1003 1.0327 1.5063 10 B :dxx 0.0001 -0.0008 -0.0059 0.0086 -0.0087 0.1501 -0.1499 11 B :dyy 0.0001 -0.0008 -0.0059 0.0086 -0.0087 0.1501 -0.1499 12 B :dzz -0.0001 0.0053 0.0238 -0.0320 0.0046 0.1336 -0.1572 13 B :dxx 0.0000 -0.0025 0.0044 -0.0133 0.0317 -1.1355 1.4021 14 B :dyy 0.0000 -0.0025 0.0044 -0.0133 0.0317 -1.1355 1.4021 15 B :dzz 0.0002 -0.0181 0.0058 -0.0215 0.0550 -1.1101 1.2606 16 B :dxx -0.0000 -0.0003 0.0004 -0.0053 0.0223 -1.1669 1.3230 17 B :dyy -0.0000 -0.0003 0.0004 -0.0053 0.0223 -1.1669 1.3230 18 B :dzz 0.0000 0.0000 0.0050 -0.0115 0.0497 -1.1945 1.3224 19 B :fxxz 0.0001 0.0030 0.0052 -0.0008 0.0015 0.0146 0.0304 20 B :fyyz 0.0001 0.0030 0.0052 -0.0008 0.0015 0.0146 0.0304 21 B :fzzz 0.0001 0.0047 0.0145 -0.0121 0.0050 0.0136 0.0305 22 B :fxxz 0.0001 -0.0005 0.0035 -0.0052 0.0051 0.1850 0.2557 23 B :fyyz 0.0001 -0.0005 0.0035 -0.0052 0.0051 0.1850 0.2557 24 B :fzzz 0.0001 -0.0016 0.0064 -0.0082 0.0083 0.1944 0.2683 25 B :g500 0.0000 0.0000 -0.0002 0.0008 -0.0017 0.0479 -0.0563 26 B :g500 0.0000 0.0001 -0.0004 0.0015 -0.0034 0.0957 -0.1126 27 B :g500 -0.0000 0.0008 -0.0005 -0.0003 -0.0037 0.0913 -0.1048 28 B :g500 0.0000 0.0000 -0.0002 0.0008 -0.0017 0.0479 -0.0563 29 B :g500 -0.0000 0.0008 -0.0005 -0.0003 -0.0037 0.0913 -0.1048 30 B :g500 -0.0000 0.0010 0.0015 -0.0027 -0.0012 0.0447 -0.0467 31 F :s 1.0019 -0.0029 -0.0098 -0.0024 0.0006 0.0068 0.0032 32 F :s 0.0109 0.0362 0.9462 0.2018 0.1554 -0.0742 -0.0755 33 F :s 0.0007 0.0049 0.0031 0.0001 0.0151 -0.1052 -0.1228 34 F :s 0.0004 0.0023 -0.0407 0.1921 -0.0063 -0.0043 -0.0035 35 F :s -0.0056 -0.0012 -0.1221 0.1678 -0.1389 1.0057 1.8512 36 F :pz -0.0066 -0.0344 -0.2573 1.0166 -0.0565 -0.1186 -0.0184 37 F :pz 0.0031 0.0149 0.0314 -0.0035 0.0070 0.0341 0.0336 38 F :pz -0.0015 -0.0453 -0.0898 -0.1431 -0.0068 -0.2037 -0.2346 39 F :pz 0.0017 0.0045 0.0421 -0.0996 0.0601 -0.2530 -0.5547 45 F :dzz -0.0001 0.0060 0.0061 -0.0104 0.0068 -0.0121 -0.0111 46 F :dxx 0.0004 0.0063 0.0109 0.0086 0.0079 -0.0866 -0.1088 47 F :dyy 0.0004 0.0063 0.0109 0.0086 0.0079 -0.0866 -0.1088 48 F :dzz 0.0009 0.0115 0.0393 0.0037 0.0185 -0.0408 -0.0211 52 F :fxxz 0.0003 0.0056 0.0120 0.0020 0.0044 0.0133 0.0092 53 F :fyyz 0.0003 0.0056 0.0120 0.0020 0.0044 0.0133 0.0092 Orbital 8 9 10 11 12 13 14 1 B :s 0.0927 -0.0000 -0.2124 0.2101 -0.1577 0.3138 -0.0000 2 B :s 0.1916 -0.0000 -0.7333 0.5240 -0.7691 1.8296 -0.0000 3 B :s 1.3221 0.0000 -7.7768 8.4895 -6.3386 8.2655 -0.0000 4 B :s -17.6787 0.0000 0.4520 -23.2940 -10.3281 -33.9319 0.0000 5 B :s -2.9540 0.0000 7.3094 -7.3757 0.4559 -4.8693 -0.0000 6 B :pz 0.0254 -0.0000 -0.1222 0.6304 -0.2098 -0.2413 0.0000 7 B :pz -4.3690 0.0000 -0.8459 -0.1939 -6.6783 -6.2009 -0.0000 8 B :pz 1.8550 0.0000 -7.9508 -8.5476 8.2290 7.2930 -0.0000 9 B :pz -0.3093 -0.0000 1.1537 1.1294 0.4127 -0.6400 0.0000 10 B :dxx -0.1250 -0.1342 0.2900 -0.3747 0.1058 -0.4491 0.3086 11 B :dyy -0.1250 0.1342 0.2900 -0.3747 0.1058 -0.4491 -0.3086 12 B :dzz -0.1878 0.0000 0.2118 -0.3417 0.3133 -0.2717 -0.0000 13 B :dxx 1.4408 0.7582 -1.9802 3.4504 -0.1968 3.6089 -2.1779 14 B :dyy 1.4408 -0.7582 -1.9802 3.4504 -0.1968 3.6089 2.1779 15 B :dzz -0.0159 -0.0000 -2.5366 2.8125 -2.9227 1.2719 0.0000 16 B :dxx 1.5548 -0.6622 -1.5657 2.5706 -0.0479 2.2742 0.5313 17 B :dyy 1.5548 0.6622 -1.5657 2.5706 -0.0479 2.2742 -0.5313 18 B :dzz 0.1815 0.0000 -2.7608 2.2467 1.7617 1.2909 0.0000 19 B :fxxz 0.0310 -0.0014 0.0598 0.0776 0.0293 -0.0370 0.0102 20 B :fyyz 0.0310 0.0014 0.0598 0.0776 0.0293 -0.0370 -0.0102 21 B :fzzz -0.0308 -0.0000 0.0238 0.0751 0.0201 -0.0930 0.0000 22 B :fxxz -0.8110 -0.0246 0.3257 0.4977 -1.5142 -1.8471 -0.2292 23 B :fyyz -0.8110 0.0246 0.3257 0.4977 -1.5142 -1.8471 0.2292 24 B :fzzz -1.0223 -0.0000 0.2241 0.5025 -1.4019 -2.1281 0.0000 25 B :g500 -0.0557 -0.0634 0.0854 -0.1392 0.0019 -0.1549 0.1661 26 B :g500 -0.1114 -0.0000 0.1707 -0.2784 0.0037 -0.3098 0.0000 27 B :g500 -0.0530 -0.0668 0.1835 -0.2390 0.1635 -0.1746 0.1499 28 B :g500 -0.0557 0.0634 0.0854 -0.1392 0.0019 -0.1549 -0.1661 29 B :g500 -0.0530 0.0668 0.1835 -0.2390 0.1635 -0.1746 -0.1499 30 B :g500 -0.0131 0.0000 0.0890 -0.0978 0.1853 -0.0425 -0.0000 31 F :s 0.0281 0.0000 0.0478 0.0249 -0.0105 0.0299 -0.0000 32 F :s 0.0725 -0.0000 0.4170 0.2654 0.0085 0.2080 0.0000 33 F :s -0.4679 0.0000 -0.6618 -0.4627 -0.1140 -0.3929 0.0000 34 F :s 0.7178 -0.0000 0.0949 -0.2821 1.0250 -0.3594 0.0000 35 F :s 16.7798 -0.0000 14.2809 10.3977 14.1127 22.7108 -0.0000 36 F :pz 0.1820 -0.0000 0.1877 -0.0554 0.1125 -0.2251 0.0000 37 F :pz 0.0191 -0.0000 0.1338 0.0941 -0.0185 -0.0861 0.0000 38 F :pz -1.4510 0.0000 -1.3998 -0.8458 -1.3566 -0.9105 -0.0000 39 F :pz -3.5498 0.0000 -1.9287 -2.0878 -8.6373 -4.0168 -0.0000 40 F :dxx -0.0127 -0.0012 -0.0181 -0.0108 -0.0006 -0.0130 -0.0068 41 F :dyy -0.0127 0.0012 -0.0181 -0.0108 -0.0006 -0.0130 0.0068 42 F :dzz -0.0061 0.0000 -0.0112 -0.0031 0.0126 -0.0038 0.0000 43 F :dxx -0.0289 -0.0039 -0.0433 -0.0351 0.0078 -0.0296 -0.0062 44 F :dyy -0.0289 0.0039 -0.0433 -0.0351 0.0078 -0.0296 0.0062 45 F :dzz -0.0421 0.0000 -0.0643 -0.0320 -0.0583 -0.0189 -0.0000 46 F :dxx -0.4547 -0.0018 -0.6379 -0.4803 -0.0907 -0.5395 0.0067 47 F :dyy -0.4547 0.0018 -0.6379 -0.4803 -0.0907 -0.5395 -0.0067 48 F :dzz -0.2334 -0.0000 -0.4376 -0.2150 0.5841 -0.4740 0.0000 52 F :fxxz 0.0548 -0.0034 0.0784 0.0453 0.0081 0.0371 -0.0022 53 F :fyyz 0.0548 0.0034 0.0784 0.0453 0.0081 0.0371 0.0022 54 F :fzzz 0.0334 -0.0000 0.0595 0.0038 -0.0469 0.0299 0.0000 56 F :g500 -0.0127 0.0000 -0.0151 -0.0090 -0.0066 -0.0124 -0.0000 57 F :g500 -0.0041 -0.0003 -0.0106 -0.0073 0.0066 -0.0023 -0.0022 59 F :g500 -0.0041 0.0003 -0.0106 -0.0073 0.0066 -0.0023 0.0022 Orbital 15 10 B :dxx -0.1773 11 B :dyy 0.1773 13 B :dxx 1.0648 14 B :dyy -1.0648 16 B :dxx -0.2378 17 B :dyy 0.2378 19 B :fxxz 0.0179 20 B :fyyz -0.0179 22 B :fxxz -0.5460 23 B :fyyz 0.5460 25 B :g500 -0.0828 27 B :g500 -0.1336 28 B :g500 0.0828 29 B :g500 0.1336 46 F :dxx 0.1689 47 F :dyy -0.1689 52 F :fxxz -0.0344 53 F :fyyz 0.0344 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.6193 -0.1555 0.4998 0.1492 -0.9998 -0.9771 0.0000 2 B :px 0.0504 -0.5823 -1.0004 0.7529 -2.4977 -0.7400 -0.0000 3 B :px 0.3063 2.4393 3.8854 -6.7445 3.9978 10.2570 -0.0000 4 B :px 0.1514 -1.4807 -1.1865 0.9915 -0.7684 -0.4402 -0.0000 5 B :dxz -0.0404 -0.0007 -0.1887 -0.3090 -0.1795 -0.1184 0.0000 6 B :dxz -0.0628 -0.0085 0.7140 1.1145 -0.9294 2.8391 -0.0000 7 B :dxz -0.0030 -0.0508 -0.7162 -1.8018 -1.7614 1.2580 -0.0000 8 B :fxxx -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 0.0263 9 B :fxyy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 -0.0788 10 B :fxzz -0.0175 -0.0167 -0.0442 -0.0162 -0.1403 0.0647 -0.0000 11 B :fxxx -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 -0.2178 12 B :fxyy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 0.6535 13 B :fxzz -0.0194 -0.2698 -0.4560 0.3937 -1.0689 -0.4227 -0.0000 14 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 -0.0051 15 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 0.0152 16 B :g500 -0.0029 -0.0036 -0.0846 -0.1419 -0.0413 -0.1216 0.0000 17 F :px -0.9138 0.2008 -0.2371 0.3304 0.0487 0.3734 0.0000 18 F :px -0.0141 -0.0233 -0.0567 0.0726 0.0158 -0.2716 -0.0000 19 F :px 0.1211 0.1444 0.4007 0.0891 0.6307 0.6630 0.0000 20 F :px 0.0953 0.1348 0.0298 1.6708 4.1511 -4.9914 0.0000 21 F :dxz 0.0055 -0.0010 -0.0057 -0.0052 -0.0037 0.0125 0.0000 22 F :dxz 0.0174 0.0012 -0.0030 0.0114 0.0551 -0.0287 -0.0000 23 F :dxz -0.0008 -0.0270 -0.1373 -0.2729 -0.5549 0.6164 -0.0000 27 F :fxxx -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 0.0017 28 F :fxyy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 -0.0050 29 F :fxzz -0.0099 -0.0075 -0.0151 0.0602 0.0825 -0.2117 -0.0000 32 F :g500 0.0016 -0.0007 -0.0022 -0.0060 -0.0098 0.0109 0.0000 Orbital 8 9 10 11 1 B :px 0.2166 0.8988 0.4974 0.3086 2 B :px -1.3316 -3.8049 1.6860 1.7615 3 B :px -4.0395 7.8183 4.4128 5.8878 4 B :px 0.0907 -1.1861 -0.3912 -0.2610 5 B :dxz -1.0516 0.1625 -0.4059 0.0987 6 B :dxz 3.2926 -3.5212 6.0504 2.9742 7 B :dxz -1.9308 -0.6919 0.6574 0.8025 8 B :fxxx 0.0583 -0.0495 -0.0362 -0.1278 9 B :fxyy 0.0583 -0.0495 -0.0362 -0.1278 10 B :fxzz -0.1836 -0.2109 0.1273 0.1937 11 B :fxxx 0.4033 -1.2704 -0.5801 -0.6012 12 B :fxyy 0.4033 -1.2704 -0.5801 -0.6012 13 B :fxzz -0.5876 -2.3782 1.2631 -0.3026 14 B :g500 -0.3591 0.1657 -0.3269 -0.1948 15 B :g500 -0.3591 0.1657 -0.3269 -0.1948 16 B :g500 -0.4744 0.0670 -0.1964 -0.1286 17 F :px -0.3162 0.2260 -0.4890 -0.4792 18 F :px -0.1910 -0.9653 1.6590 -1.2623 19 F :px 2.1669 5.1795 -8.4639 3.8069 20 F :px 3.2497 2.6891 -2.9398 -3.9821 21 F :dxz -0.0197 -0.0222 0.0055 0.0443 22 F :dxz 0.0480 -0.0024 -0.0572 -0.0208 23 F :dxz -1.1131 -0.8972 0.6400 2.0416 24 F :fxxx 0.0017 -0.0078 0.0118 -0.0221 25 F :fxyy 0.0017 -0.0078 0.0118 -0.0221 26 F :fxzz -0.0021 -0.0045 0.0139 -0.0133 27 F :fxxx -0.0602 -0.3788 0.6451 -0.5344 28 F :fxyy -0.0602 -0.3788 0.6451 -0.5344 29 F :fxzz 0.0336 -0.3139 0.5721 -0.7546 30 F :g500 -0.0103 -0.0076 0.0145 0.0076 31 F :g500 -0.0103 -0.0076 0.0145 0.0076 32 F :g500 -0.0194 -0.0105 0.0153 0.0290 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.6193 -0.1555 0.4998 0.1492 -0.9998 -0.9771 0.0000 2 B :py 0.0504 -0.5823 -1.0004 0.7529 -2.4977 -0.7400 -0.0000 3 B :py 0.3063 2.4393 3.8854 -6.7445 3.9978 10.2570 -0.0000 4 B :py 0.1514 -1.4807 -1.1865 0.9915 -0.7684 -0.4402 -0.0000 5 B :dyz -0.0404 -0.0007 -0.1887 -0.3090 -0.1795 -0.1184 0.0000 6 B :dyz -0.0628 -0.0085 0.7140 1.1145 -0.9294 2.8391 -0.0000 7 B :dyz -0.0030 -0.0508 -0.7162 -1.8018 -1.7614 1.2580 -0.0000 8 B :fxxy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 -0.0788 9 B :fyyy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 0.0263 10 B :fyzz -0.0175 -0.0167 -0.0442 -0.0162 -0.1403 0.0647 -0.0000 11 B :fxxy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 0.6535 12 B :fyyy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 -0.2178 13 B :fyzz -0.0194 -0.2698 -0.4560 0.3937 -1.0689 -0.4227 -0.0000 14 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 0.0152 15 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 -0.0051 16 B :g500 -0.0029 -0.0036 -0.0846 -0.1419 -0.0413 -0.1216 0.0000 17 F :py -0.9138 0.2008 -0.2371 0.3304 0.0487 0.3734 0.0000 18 F :py -0.0141 -0.0233 -0.0567 0.0726 0.0158 -0.2716 -0.0000 19 F :py 0.1211 0.1444 0.4007 0.0891 0.6307 0.6630 0.0000 20 F :py 0.0953 0.1348 0.0298 1.6708 4.1511 -4.9914 0.0000 21 F :dyz 0.0055 -0.0010 -0.0057 -0.0052 -0.0037 0.0125 0.0000 22 F :dyz 0.0174 0.0012 -0.0030 0.0114 0.0551 -0.0287 -0.0000 23 F :dyz -0.0008 -0.0270 -0.1373 -0.2729 -0.5549 0.6164 0.0000 27 F :fxxy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 -0.0050 28 F :fyyy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 0.0017 29 F :fyzz -0.0099 -0.0075 -0.0151 0.0602 0.0825 -0.2117 -0.0000 32 F :g500 0.0016 -0.0007 -0.0022 -0.0060 -0.0098 0.0109 0.0000 Orbital 8 9 10 11 1 B :py 0.2166 0.8988 0.4974 0.3086 2 B :py -1.3316 -3.8049 1.6860 1.7615 3 B :py -4.0395 7.8183 4.4128 5.8878 4 B :py 0.0907 -1.1861 -0.3912 -0.2610 5 B :dyz -1.0516 0.1625 -0.4059 0.0987 6 B :dyz 3.2926 -3.5212 6.0504 2.9742 7 B :dyz -1.9308 -0.6919 0.6574 0.8025 8 B :fxxy 0.0583 -0.0495 -0.0362 -0.1278 9 B :fyyy 0.0583 -0.0495 -0.0362 -0.1278 10 B :fyzz -0.1836 -0.2109 0.1273 0.1937 11 B :fxxy 0.4033 -1.2704 -0.5801 -0.6012 12 B :fyyy 0.4033 -1.2704 -0.5801 -0.6012 13 B :fyzz -0.5876 -2.3782 1.2631 -0.3026 14 B :g500 -0.3591 0.1657 -0.3269 -0.1948 15 B :g500 -0.3591 0.1657 -0.3269 -0.1948 16 B :g500 -0.4744 0.0670 -0.1964 -0.1286 17 F :py -0.3162 0.2260 -0.4890 -0.4792 18 F :py -0.1910 -0.9653 1.6590 -1.2623 19 F :py 2.1669 5.1795 -8.4639 3.8069 20 F :py 3.2497 2.6891 -2.9398 -3.9821 21 F :dyz -0.0197 -0.0222 0.0055 0.0443 22 F :dyz 0.0480 -0.0024 -0.0572 -0.0208 23 F :dyz -1.1131 -0.8972 0.6400 2.0416 24 F :fxxy 0.0017 -0.0078 0.0118 -0.0221 25 F :fyyy 0.0017 -0.0078 0.0118 -0.0221 26 F :fyzz -0.0021 -0.0045 0.0139 -0.0133 27 F :fxxy -0.0602 -0.3788 0.6451 -0.5344 28 F :fyyy -0.0602 -0.3788 0.6451 -0.5344 29 F :fyzz 0.0336 -0.3139 0.5721 -0.7546 30 F :g500 -0.0103 -0.0076 0.0145 0.0076 31 F :g500 -0.0103 -0.0076 0.0145 0.0076 32 F :g500 -0.0194 -0.0105 0.0153 0.0290 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2685 -0.6172 -0.3545 -0.3310 1.5805 0.0000 -0.2471 2 B :dxy -1.5165 4.3558 2.1296 3.0056 -6.4638 -0.0000 0.0479 3 B :dxy 1.3244 -1.0625 -0.4755 -0.2739 0.8220 0.0000 -0.0479 4 B :fxyz 0.0029 -0.0204 0.0358 0.2114 0.1623 -0.0000 0.2485 5 B :fxyz 0.0491 0.4583 -1.0919 1.0658 0.2391 0.0000 -0.7922 6 B :g500 0.1268 -0.3321 -0.1656 -0.2071 0.6980 -0.2888 0.0479 7 B :g500 0.1268 -0.3321 -0.1656 -0.2071 0.6980 0.2888 0.0479 8 B :g500 0.1336 -0.2999 -0.2672 0.0017 0.7806 0.0000 -0.9058 9 F :dxy 0.0024 0.0136 -0.0085 -0.0057 0.0070 0.0000 0.0248 10 F :dxy 0.0077 0.0124 0.0078 -0.1268 0.0073 0.0000 -0.0514 11 F :dxy 0.0036 -0.0134 0.3379 -2.1515 -0.6400 -0.0000 1.2364 12 F :fxyz -0.0019 -0.0025 0.0099 -0.0169 -0.0149 -0.0000 0.0280 13 F :fxyz 0.0067 0.0044 -0.0687 0.1889 0.0681 0.0000 -0.3804 14 F :g500 -0.0001 0.0035 -0.0037 0.0256 0.0063 0.0010 0.0232 15 F :g500 -0.0001 0.0035 -0.0037 0.0256 0.0063 -0.0010 0.0232 16 F :g500 0.0006 0.0043 -0.0065 0.0075 0.0029 0.0000 0.0285 Orbital 8 9 10 1 B :dxy 0.0191 0.1871 0.2737 2 B :dxy 1.6939 5.3583 1.1585 3 B :dxy -0.0832 -0.5089 -0.0444 4 B :fxyz 1.3159 -0.3526 0.2515 5 B :fxyz 0.3784 -0.0815 0.5076 6 B :g500 -0.1995 -0.6901 -0.0629 7 B :g500 -0.1995 -0.6901 -0.0629 8 B :g500 0.6700 -0.8172 -0.0045 9 F :dxy 0.0235 0.0054 0.2106 10 F :dxy 0.1419 -0.0318 -0.0171 11 F :dxy -1.9631 0.4631 -1.6240 12 F :fxyz -0.0174 0.0146 -0.0641 13 F :fxyz 0.2478 -0.3112 0.8956 14 F :g500 0.0109 0.0027 0.1321 15 F :g500 0.0109 0.0027 0.1321 16 F :g500 -0.0435 0.0127 0.1266 Total CPU time used in SIRIUS : 2.38 seconds Total wall time used in SIRIUS : 0.84 seconds Date and time (Linux) : Wed Jan 22 09:40:30 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -123.8511085129265155 Iter. 1: Coupled cluster CC2 energy : -123.8510672269262614 Iter. 2: Coupled cluster CC2 energy : -123.8529963911921499 Iter. 3: Coupled cluster CC2 energy : -123.8532072904427395 Iter. 4: Coupled cluster CC2 energy : -123.8531410372421107 Iter. 5: Coupled cluster CC2 energy : -123.8531371486289459 Iter. 6: Coupled cluster CC2 energy : -123.8531404292726279 Iter. 7: Coupled cluster CC2 energy : -123.8531402822479919 Iter. 8: Coupled cluster CC2 energy : -123.8531401984304381 Iter. 9: Coupled cluster CC2 energy : -123.8531402170104911 Iter. 10: Coupled cluster CC2 energy : -123.8531402214991033 CC2 energy converged to within 0.10D-07 is -123.853140221499 Final 2-norm of the CC vector function: 2.06163512D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4397706793 Total MP2 energy: -123.8511085129 Total CC2 energy: -123.8531402215 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2777276581 7.5573540100 2 0.3395380301 9.2392997902 3 0.4845694548 13.1858056106 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.575412563409401 @@ 1 2 -123.513602191427296 @@ 1 3 -123.368570766711770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3427 % Double Excitation Contribution : 2.6573 % ||T1||/||T2|| : 6.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.969090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.080784 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.050429 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.046877 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.050389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.032602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6526 % Double Excitation Contribution : 2.3474 % ||T1||/||T2|| : 6.4498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.970721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.061883 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.082431 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.038042 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.039892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3282 % Double Excitation Contribution : 2.6718 % ||T1||/||T2|| : 6.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.976588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.044410 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.069174 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.034142 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.038471 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.045360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032691 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2541017111 6.9144592882 2 0.3047355249 8.2922754503 3 0.4475049298 12.1772285817 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.599038510435037 @@ 1 2 -123.548404696606980 @@ 1 3 -123.405635291661440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4803 % Double Excitation Contribution (+/-): 0.0890 % / 0.4307 % ||T1||/||T2|| : 13.8353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.953711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026847 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.023723 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019081 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.014860 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5781 % Double Excitation Contribution (+/-): 0.0508 % / 0.3711 % ||T1||/||T2|| : 15.3625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.031383 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.016850 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015522 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4326 % Double Excitation Contribution (+/-): 0.0842 % / 0.4831 % ||T1||/||T2|| : 13.2385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.206684 | | 1 1 | 3 5 | 223 | | 0.954287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.015077 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.037774 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.021562 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.015505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015065 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2719354883 7.3997410513 2 0.4160078098 11.3201483475 3 0.5459492699 14.8560353427 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.581204733240511 @@ 2 2 -123.437132411673815 @@ 2 3 -123.307190951588439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6684 % Double Excitation Contribution : 3.3316 % ||T1||/||T2|| : 5.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.968311 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.084623 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.074462 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.060490 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.041884 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.041763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6111 % Double Excitation Contribution : 2.3889 % ||T1||/||T2|| : 6.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.958798 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.057087 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.039884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3567 % Double Excitation Contribution : 3.6433 % ||T1||/||T2|| : 5.1427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.968651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.043389 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069354 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.069163 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.056129 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.049470 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.051974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038175 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2082311178 5.6662569520 2 0.3555321309 9.6745214129 3 0.5423702540 14.7586453650 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.644909103659685 @@ 2 2 -123.497608090598987 @@ 2 3 -123.310769967523925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6588 % Double Excitation Contribution (+/-): 0.0539 % / 0.2873 % ||T1||/||T2|| : 17.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.829854 | | 2 1 | 2 5 | 126 | | -0.533113 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.018857 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.019201 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.012009 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.014292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199658 Printed all double excitations greater than 0.011683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4474 % Double Excitation Contribution (+/-): 0.0754 % / 0.4772 % ||T1||/||T2|| : 13.4148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.537586 | | 2 1 | 2 5 | 126 | | 0.808591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025755 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019623 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016881 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.017086 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4179 % Double Excitation Contribution (+/-): 0.0797 % / 0.5023 % ||T1||/||T2|| : 13.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.977573 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.026830 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.028667 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.018861 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.016289 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.016774 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.015812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015258 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2719354883 7.3997410513 2 0.4160078098 11.3201483475 3 0.5459492699 14.8560353427 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.581204733240511 @@ 3 2 -123.437132411673673 @@ 3 3 -123.307190951588325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6684 % Double Excitation Contribution : 3.3316 % ||T1||/||T2|| : 5.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.968311 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.084623 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.074462 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.060490 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.041884 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.041763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6111 % Double Excitation Contribution : 2.3889 % ||T1||/||T2|| : 6.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.958798 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.057087 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.039884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3567 % Double Excitation Contribution : 3.6433 % ||T1||/||T2|| : 5.1427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.968651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.043389 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069354 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.069163 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.056129 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.049470 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.051974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038175 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2082311178 5.6662569520 2 0.3555321309 9.6745214129 3 0.5423702540 14.7586453650 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.644909103659700 @@ 3 2 -123.497608090598888 @@ 3 3 -123.310769967523854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6588 % Double Excitation Contribution (+/-): 0.0539 % / 0.2873 % ||T1||/||T2|| : 17.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.829854 | | 3 1 | 2 5 | 126 | | -0.533113 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.018857 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.019201 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.012009 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.014292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199658 Printed all double excitations greater than 0.011683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4474 % Double Excitation Contribution (+/-): 0.0754 % / 0.4772 % ||T1||/||T2|| : 13.4148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.537586 | | 3 1 | 2 5 | 126 | | 0.808591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025755 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019623 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016881 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.017086 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4179 % Double Excitation Contribution (+/-): 0.0797 % / 0.5023 % ||T1||/||T2|| : 13.0693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.977573 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.026830 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.028667 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.018861 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.016289 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.016774 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.015812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015258 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4768442428 12.9755918985 2 0.7870401274 21.4164512949 3 0.7873880893 21.4259198210 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.376295978721060 @@ 4 2 -123.066100094113438 @@ 4 3 -123.065752132171824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1445 % Double Excitation Contribution : 3.8555 % ||T1||/||T2|| : 4.9937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.977569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078584 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.047829 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.047830 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.047191 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.070530 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.052440 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.063204 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9065 % Double Excitation Contribution : 5.0935 % ||T1||/||T2|| : 4.3166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.608895 | | 2 3 | 2 1 | 113 | | -0.278288 | | 3 2 | 1 1 | 81 | | 0.608720 | | 3 2 | 2 1 | 82 | | -0.278201 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.076169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8739 % Double Excitation Contribution : 4.1261 % ||T1||/||T2|| : 4.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.605722 | | 2 3 | 2 1 | 113 | | -0.288760 | | 3 2 | 1 1 | 81 | | -0.605769 | | 3 2 | 2 1 | 82 | | 0.288778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.024190 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.024185 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.009053 | | 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | 0.009195 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016192 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015476 | | 4 2 2 1 | 10 2 1 5 | 165 126 | 28415 | -0.008331 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.009053 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.009195 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016191 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.015474 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008330 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016193 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.015476 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009052 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008331 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.009194 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016191 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015474 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.009052 | | 3 1 1 2 | 2 26 5 1 | 126 181 | 40806 | -0.008331 | | 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | 0.009194 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.009447 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.017803 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014434 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.018746 | | 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.010092 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.017040 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.013160 | | 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | -0.013507 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.029139 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.009448 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.029900 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.014964 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.029510 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.023956 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.030454 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022679 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.013395 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.011970 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.009888 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.014477 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.011443 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.011811 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.011517 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.014477 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010387 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.010622 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.010360 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.009208 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.009447 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.029898 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | 0.014963 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.029507 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.023953 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.030451 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022678 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.013395 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.011969 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.011334 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.009447 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.008515 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010360 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.009209 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.017801 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014433 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.018745 | | 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.010092 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.017040 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.013160 | | 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | 0.013506 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.029507 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.025582 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033575 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025996 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.014064 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.014269 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.011516 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.014476 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.010387 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.010622 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.009448 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.029510 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.025584 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033578 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.025997 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.014065 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.014271 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.011335 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.009447 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.008515 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.029139 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.009887 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.014476 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.011443 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.011811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.008125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4636884614 12.6176048764 2 0.7731259828 21.0378281613 3 0.7859988537 21.3881167972 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.389451760118234 @@ 4 2 -123.080014238675759 @@ 4 3 -123.067141367776344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5341 % Double Excitation Contribution (+/-): 0.0616 % / 0.4043 % ||T1||/||T2|| : 14.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.991135 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.025894 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.023571 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.018817 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017286 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6677 % Double Excitation Contribution (+/-): 0.3833 % / 0.9490 % ||T1||/||T2|| : 8.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.590258 | | 2 3 | 2 1 | 113 | | 0.320606 | | 3 2 | 1 1 | 81 | | -0.590301 | | 3 2 | 2 1 | 82 | | 0.320629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.011915 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.011907 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005542 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006740 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008277 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.004681 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.008030 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008278 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.004681 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.008030 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005540 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006740 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007752 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008459 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006141 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006880 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.008286 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.008928 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.004797 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.007462 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008156 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.006155 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.006294 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | -0.005833 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | 0.006478 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.011292 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013528 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005817 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.011862 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.014096 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.005753 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.007160 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012015 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.005262 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.010605 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011962 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014126 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010177 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010709 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | -0.006822 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | 0.006377 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | -0.005446 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005723 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.005179 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006952 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006301 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.006369 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006911 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005335 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.005634 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004964 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.011861 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.014095 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.005752 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.007159 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012015 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.010605 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014125 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010707 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006376 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005723 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.006344 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005745 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007505 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.004863 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (+) 89044 | 0.004700 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.004825 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011962 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004964 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007752 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008459 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006141 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006880 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.008285 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.008927 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.004796 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.007460 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008154 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.006154 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.006293 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.005834 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.006478 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013732 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.012054 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015956 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012692 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.006845 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006932 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.005263 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.006910 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005335 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.005634 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013731 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.012054 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015957 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012694 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | 0.006846 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006932 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.006346 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005747 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007505 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.004863 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (+) 78597 | -0.004700 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.004825 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.011290 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013527 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005816 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.005178 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006951 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006300 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.006368 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010175 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.006821 | | 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.005446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.004617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3079 % Double Excitation Contribution (+/-): 0.4254 % / 1.2667 % ||T1||/||T2|| : 7.6222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.612924 | | 2 3 | 2 1 | 113 | | -0.292998 | | 3 2 | 1 1 | 81 | | -0.612921 | | 3 2 | 2 1 | 82 | | 0.293000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.038766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.026016 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -123.8531402214991033 Iter. 1: Coupled cluster CCSD energy : -123.8578344822313824 Iter. 2: Coupled cluster CCSD energy : -123.8635352981739999 Iter. 3: Coupled cluster CCSD energy : -123.8631548279967092 Iter. 4: Coupled cluster CCSD energy : -123.8629816773523089 Iter. 5: Coupled cluster CCSD energy : -123.8629985049395543 Iter. 6: Coupled cluster CCSD energy : -123.8629977497881214 Iter. 7: Coupled cluster CCSD energy : -123.8629974115560373 Iter. 8: Coupled cluster CCSD energy : -123.8629975412030007 Iter. 9: Coupled cluster CCSD energy : -123.8629975993464001 Iter. 10: Coupled cluster CCSD energy : -123.8629976033484894 CCSD energy converged to within 0.10D-07 is -123.862997603348 Final 2-norm of the CC vector function: 7.95456585D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4397706793 Total RSTAR energy: -123.8531402215 Total CCSD energy: -123.8629976033 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2770036890 7.5376538097 2 0.3368256508 9.1654921960 3 0.4823608944 13.1257076259 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.585993914321122 @@ 1 2 -123.526171952538334 @@ 1 3 -123.380636708930368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8546 % Double Excitation Contribution : 4.1454 % ||T1||/||T2|| : 4.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.962304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.088562 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067584 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.072325 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066992 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043459 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195811 Printed all double excitations greater than 0.040721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7029 % Double Excitation Contribution : 4.2971 % ||T1||/||T2|| : 4.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.962401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.084370 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.103513 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057238 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.071544 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2690 % Double Excitation Contribution : 4.7310 % ||T1||/||T2|| : 4.4874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.965663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.052647 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.097444 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.047666 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050114 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.063459 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.045669 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.045669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043502 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550878030 6.9412922152 2 0.3055279937 8.3138396240 3 0.4474198085 12.1749123131 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.607909800331910 @@ 1 2 -123.557469609627390 @@ 1 3 -123.415577794817892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2088 % Double Excitation Contribution (+/-): 0.0933 % / 0.6979 % ||T1||/||T2|| : 11.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.955308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.034129 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.028733 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023648 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020339 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2778 % Double Excitation Contribution (+/-): 0.0487 % / 0.6735 % ||T1||/||T2|| : 11.7250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041022 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025985 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022582 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029420 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0763 % Double Excitation Contribution (+/-): 0.0852 % / 0.8385 % ||T1||/||T2|| : 10.3569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.200984 | | 1 1 | 3 5 | 223 | | 0.953910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.048720 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.030846 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021458 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020548 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.019960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019221 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697456593 7.3401527742 2 0.4154821304 11.3058438836 3 0.5397721304 14.6879468265 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.593251944046202 @@ 2 2 -123.447515472914176 @@ 2 3 -123.323225472934951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6463 % Double Excitation Contribution : 5.3537 % ||T1||/||T2|| : 4.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.957109 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.100225 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.095125 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.078318 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060032 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.057791 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.056827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1011 % Double Excitation Contribution : 3.8989 % ||T1||/||T2|| : 4.9647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.950382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.041425 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.042660 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.040214 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.060807 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.055407 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4833 % Double Excitation Contribution : 8.5167 % ||T1||/||T2|| : 3.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.940209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.130520 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.065236 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.123003 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.066945 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.085640 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.059465 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.068915 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.059978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191294 Printed all double excitations greater than 0.058367 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094331880 5.6989669451 2 0.3548918596 9.6570987458 3 0.5399719548 14.6933843253 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.653564415342672 @@ 2 2 -123.508105743704093 @@ 2 3 -123.323025648524265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4161 % Double Excitation Contribution (+/-): 0.0548 % / 0.5290 % ||T1||/||T2|| : 13.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.831981 | | 2 1 | 2 5 | 126 | | -0.527749 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026729 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026966 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.018910 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020477 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016119 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.017613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0429 % Double Excitation Contribution (+/-): 0.0773 % / 0.8799 % ||T1||/||T2|| : 10.1724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.528770 | | 2 1 | 2 5 | 126 | | 0.811831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.039446 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028424 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026313 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025565 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.019919 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8400 % Double Excitation Contribution (+/-): 0.0799 % / 1.0802 % ||T1||/||T2|| : 9.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.975538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023275 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.036540 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.042314 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027870 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.025504 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.025270 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021541 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697456593 7.3401527742 2 0.4154821304 11.3058438836 3 0.5397721304 14.6879468265 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.593251944046230 @@ 3 2 -123.447515472914048 @@ 3 3 -123.323225472934752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6463 % Double Excitation Contribution : 5.3537 % ||T1||/||T2|| : 4.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.957109 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.100225 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.095125 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.078318 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060032 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.057791 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.056827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1011 % Double Excitation Contribution : 3.8989 % ||T1||/||T2|| : 4.9647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.950382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.041425 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.042660 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.040214 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.060807 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.055407 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.042660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4833 % Double Excitation Contribution : 8.5167 % ||T1||/||T2|| : 3.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.940209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.130520 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.065236 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.123003 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.066945 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.085640 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.059465 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.068915 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.059978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191294 Printed all double excitations greater than 0.058367 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094331880 5.6989669451 2 0.3548918596 9.6570987458 3 0.5399719548 14.6933843253 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.653564415342686 @@ 3 2 -123.508105743704022 @@ 3 3 -123.323025648524080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4161 % Double Excitation Contribution (+/-): 0.0548 % / 0.5290 % ||T1||/||T2|| : 13.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.831981 | | 3 1 | 2 5 | 126 | | -0.527749 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026729 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026966 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.018910 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020477 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016119 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.017613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0429 % Double Excitation Contribution (+/-): 0.0773 % / 0.8799 % ||T1||/||T2|| : 10.1724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.528770 | | 3 1 | 2 5 | 126 | | 0.811831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.039446 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028424 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026313 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025565 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.019919 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8400 % Double Excitation Contribution (+/-): 0.0799 % / 1.0802 % ||T1||/||T2|| : 9.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.975538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023275 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.036540 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.042314 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027870 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.025504 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.025270 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021541 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4649301035 12.6513916762 2 0.6321485243 17.2016363725 3 0.7183081041 19.5461578012 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.398067499882799 @@ 4 2 -123.230849079047985 @@ 4 3 -123.144689499271337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4038 % Double Excitation Contribution : 12.5962 % ||T1||/||T2|| : 2.6342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.930755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.156696 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.149473 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.149473 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.132019 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.085478 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.072763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.186980 Printed all double excitations greater than 0.070982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4551 % Double Excitation Contribution : 88.5449 % ||T1||/||T2|| : 0.3597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.109661 | | 3 2 | 1 1 | 81 | | -0.109661 | | 4 1 | 1 5 | 65 | | 0.277658 | | 4 1 | 3 5 | 67 | | -0.076053 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.564701 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.465805 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.465805 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.230544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.067691 Printed all double excitations greater than 0.188197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2920 % Double Excitation Contribution : 94.7080 % ||T1||/||T2|| : 0.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.160096 | | 3 2 | 1 1 | 81 | | 0.160096 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.637809 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.637809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.046009 Printed all double excitations greater than 0.194636 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4615850359 12.5603677581 2 0.6000158509 16.3272618501 3 0.7231295447 19.6773558755 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.401412567425282 @@ 4 2 -123.262981752479533 @@ 4 3 -123.139868058607064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0236 % Double Excitation Contribution (+/-): 0.0664 % / 0.9100 % ||T1||/||T2|| : 10.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988803 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.039299 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.036740 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030692 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.026926 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.020659 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9417 % Double Excitation Contribution (+/-): 0.2894 % / 90.7689 % ||T1||/||T2|| : 0.3134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.178369 | | 2 3 | 2 1 | 113 | | 0.105631 | | 3 2 | 1 1 | 81 | | 0.178369 | | 3 2 | 2 1 | 82 | | -0.105631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.554759 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.477220 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.477220 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.296513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.059805 Printed all double excitations greater than 0.190849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8714 % Double Excitation Contribution (+/-): 0.2831 % / 69.8455 % ||T1||/||T2|| : 0.6526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.359676 | | 3 2 | 1 1 | 81 | | -0.359676 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.545214 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.545214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.109309 Printed all double excitations greater than 0.167486 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -123.8629976033484894 Iter. 1: Coupled cluster CC3 energy : -123.8726908669481759 Iter. 2: Coupled cluster CC3 energy : -123.8727272447382148 Iter. 3: Coupled cluster CC3 energy : -123.8729939858429248 Iter. 4: Coupled cluster CC3 energy : -123.8730328322070022 Iter. 5: Coupled cluster CC3 energy : -123.8730222094417286 Iter. 6: Coupled cluster CC3 energy : -123.8730231096392913 Iter. 7: Coupled cluster CC3 energy : -123.8730232352246787 Iter. 8: Coupled cluster CC3 energy : -123.8730231433271456 Iter. 9: Coupled cluster CC3 energy : -123.8730231501730827 CC3 energy converged to within 0.10D-07 is -123.873023150173 Final 2-norm of the CC vector function: 4.65226689D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4397706793 Total RSTAR energy: -123.8629976033 Total CC3 energy: -123.8730231502 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.482361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2747460941 7.4762215280 2 0.3352736370 9.1232597520 3 0.4800535954 13.0629228256 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.598277056025807 @@ 1 2 -123.537749513168819 @@ 1 3 -123.392969554780151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1198 % Double Excitation Contribution : 4.8802 % ||T1||/||T2|| : 4.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.099371 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070566 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076294 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074710 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2363 % Double Excitation Contribution : 4.7637 % ||T1||/||T2|| : 4.4712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.960540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.090034 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107891 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059523 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073830 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1828 % Double Excitation Contribution : 5.8172 % ||T1||/||T2|| : 4.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.960268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.054827 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.102507 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049328 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.051521 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.064861 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.048584 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.061409 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.048584 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.061409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194096 Printed all double excitations greater than 0.048238 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= 0.480054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274748 7.476264 2 0.335275 9.123286 3 0.480055 13.062974 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.392967664348376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1198 % Double Excitation Contribution : 4.8802 % ||T1||/||T2|| : 4.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.099371 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070567 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076294 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074710 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2363 % Double Excitation Contribution : 4.7637 % ||T1||/||T2|| : 4.4712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.960540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.090034 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107891 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059523 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073830 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1828 % Double Excitation Contribution : 5.8172 % ||T1||/||T2|| : 4.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.960268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.054827 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.102507 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049328 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.051521 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.064861 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.048584 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.061409 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.048584 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.061409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194096 Printed all double excitations greater than 0.048238 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= 0.335275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274911 7.480711 2 0.335368 9.125818 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.537655490408113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1587 % Double Excitation Contribution : 4.8413 % ||T1||/||T2|| : 4.4335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.098715 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070393 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076084 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074311 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195099 Printed all double excitations greater than 0.044006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2568 % Double Excitation Contribution : 4.7432 % ||T1||/||T2|| : 4.4814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.960631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.089722 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107665 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059428 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073764 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195199 Printed all double excitations greater than 0.043558 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274976 7.482469 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.598047449537745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1731 % Double Excitation Contribution : 4.8269 % ||T1||/||T2|| : 4.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.098470 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070322 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076013 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074163 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043940 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.447420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536208975 6.9013756860 2 0.3052815341 8.3071331158 3 0.4461425423 12.1401561318 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.619402252655576 @@ 1 2 -123.567741616103007 @@ 1 3 -123.426880607842918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.1143 % / 0.8133 % ||T1||/||T2|| : 10.3346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.955985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.037030 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030983 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024850 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021010 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1787 % Double Excitation Contribution (+/-): 0.0591 % / 0.7622 % ||T1||/||T2|| : 10.9891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.968502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.044256 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026936 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024440 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030102 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.1027 % / 0.9889 % ||T1||/||T2|| : 9.5189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.954610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.053885 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032421 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023533 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 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= 0.446143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253621 6.901387 2 0.305282 8.307132 3 0.446143 12.140162 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.426880384906710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.1143 % / 0.8133 % ||T1||/||T2|| : 10.3346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.955985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.037030 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030983 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024850 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021010 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1787 % Double Excitation Contribution (+/-): 0.0591 % / 0.7622 % ||T1||/||T2|| : 10.9891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.968501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.044256 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026936 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024440 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030102 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.1027 % / 0.9889 % ||T1||/||T2|| : 9.5189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.954610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.053885 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032421 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023533 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 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= 0.305282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253748 6.904824 2 0.305331 8.308483 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 -123.567691997601230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0784 % Double Excitation Contribution (+/-): 0.1135 % / 0.8081 % ||T1||/||T2|| : 10.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.955976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.036864 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030868 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024795 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020978 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1825 % Double Excitation Contribution (+/-): 0.0587 % / 0.7589 % ||T1||/||T2|| : 11.0146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.968433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.044111 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026903 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024373 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030071 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018083 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253791 6.905998 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.619232397805575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0801 % Double Excitation Contribution (+/-): 0.1133 % / 0.8067 % ||T1||/||T2|| : 10.3780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.955984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.036823 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030834 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024779 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020969 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019183 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.539772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679700089 7.2918348687 2 0.4140580049 11.2670914574 3 0.5363122545 14.5937988124 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.605053141279654 @@ 2 2 -123.458965145241450 @@ 2 3 -123.336710895720870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8935 % Double Excitation Contribution : 6.1065 % ||T1||/||T2|| : 3.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.953300 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111390 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099942 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082547 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.064581 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058735 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4873 % Double Excitation Contribution : 4.5127 % ||T1||/||T2|| : 4.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.947773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.044001 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.045506 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.071646 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.061456 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5214 % Double Excitation Contribution : 11.4786 % ||T1||/||T2|| : 2.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.924275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.155823 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.071147 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.149444 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075499 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.097335 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.074543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.188172 Printed all double excitations greater than 0.067760 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= 0.536312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267973 7.291913 2 0.414061 11.267183 3 0.536317 14.593937 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.336705824118710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8935 % Double Excitation Contribution : 6.1065 % ||T1||/||T2|| : 3.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.953300 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111390 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099943 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082546 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.064581 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058735 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4873 % Double Excitation Contribution : 4.5127 % ||T1||/||T2|| : 4.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.947774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.044001 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.045506 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.071646 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.061455 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5214 % Double Excitation Contribution : 11.4786 % ||T1||/||T2|| : 2.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.924275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.155823 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.071147 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.149444 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075498 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.097335 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.074543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.188172 Printed all double excitations greater than 0.067760 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= 0.414061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268088 7.295041 2 0.414190 11.270686 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= 0.414190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268088 7.295039 2 0.414190 11.270683 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.458833148103309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9253 % Double Excitation Contribution : 6.0747 % ||T1||/||T2|| : 3.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.953472 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.110857 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099723 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082379 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.064393 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058712 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193830 Printed all double excitations greater than 0.049294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5125 % Double Excitation Contribution : 4.4875 % ||T1||/||T2|| : 4.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.947913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.043899 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.045419 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.071051 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.061184 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042367 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268216 7.298518 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268216 7.298516 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.604807620537670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9590 % Double Excitation Contribution : 6.0410 % ||T1||/||T2|| : 3.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.953664 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.110288 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.099526 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082195 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.064195 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058705 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049157 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.539972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092930358 5.6951532102 2 0.3540284453 9.6336040462 3 0.5385115949 14.6536459101 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.663730114353058 @@ 2 2 -123.518994704875922 @@ 2 3 -123.334511555282134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3297 % Double Excitation Contribution (+/-): 0.0640 % / 0.6063 % ||T1||/||T2|| : 12.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.834032 | | 2 1 | 2 5 | 126 | | -0.523705 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.029813 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028358 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020092 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022121 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016398 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.018106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8867 % Double Excitation Contribution (+/-): 0.0935 % / 1.0199 % ||T1||/||T2|| : 9.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.524763 | | 2 1 | 2 5 | 126 | | 0.813473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044227 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029820 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028091 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021415 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.027115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5726 % Double Excitation Contribution (+/-): 0.0964 % / 1.3310 % ||T1||/||T2|| : 8.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.974472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030444 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.039415 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.046140 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.029025 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.027289 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.026089 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023895 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= 0.538512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209293 5.695166 2 0.354029 9.633611 3 0.538512 14.653656 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.334511174429508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3297 % Double Excitation Contribution (+/-): 0.0640 % / 0.6063 % ||T1||/||T2|| : 12.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.834032 | | 2 1 | 2 5 | 126 | | -0.523705 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.029813 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028358 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020092 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022121 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016398 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.018106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8867 % Double Excitation Contribution (+/-): 0.0935 % / 1.0199 % ||T1||/||T2|| : 9.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.524761 | | 2 1 | 2 5 | 126 | | 0.813474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044227 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029820 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028091 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021415 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.027115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5726 % Double Excitation Contribution (+/-): 0.0964 % / 1.3310 % ||T1||/||T2|| : 8.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.974473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030444 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.039415 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.046140 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.029025 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.027289 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.026089 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023895 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= 0.354029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209408 5.698281 2 0.354161 9.637203 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= 0.354161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209408 5.698279 2 0.354161 9.637202 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.518862470404272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3341 % Double Excitation Contribution (+/-): 0.0636 % / 0.6023 % ||T1||/||T2|| : 12.2136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.834023 | | 2 1 | 2 5 | 126 | | -0.523796 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.029621 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028272 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020040 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022039 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016392 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.018099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8956 % Double Excitation Contribution (+/-): 0.0926 % / 1.0118 % ||T1||/||T2|| : 9.4630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.524771 | | 2 1 | 2 5 | 126 | | 0.813541 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044001 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029757 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028015 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021333 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021018 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209490 5.700525 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.663532698354544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3368 % Double Excitation Contribution (+/-): 0.0633 % / 0.6000 % ||T1||/||T2|| : 12.2384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.834067 | | 2 1 | 2 5 | 126 | | -0.523773 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.029510 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028219 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020007 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021991 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016384 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.018095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016288 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.539772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679700089 7.2918348687 2 0.4140580049 11.2670914574 3 0.5363122545 14.5937988124 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.605053141279697 @@ 3 2 -123.458965145241606 @@ 3 3 -123.336710895720557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8935 % Double Excitation Contribution : 6.1065 % ||T1||/||T2|| : 3.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.953300 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111390 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099942 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082547 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.064581 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058735 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4873 % Double Excitation Contribution : 4.5127 % ||T1||/||T2|| : 4.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.947773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.044001 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.045506 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.071646 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.061456 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5214 % Double Excitation Contribution : 11.4786 % ||T1||/||T2|| : 2.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.924275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.155823 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.071147 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.149444 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075499 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.097335 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.074543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.188172 Printed all double excitations greater than 0.067760 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= 0.536312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267973 7.291913 2 0.414061 11.267183 3 0.536317 14.593937 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.336705824118411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8935 % Double Excitation Contribution : 6.1065 % ||T1||/||T2|| : 3.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.953300 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111390 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099943 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082546 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.064581 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058735 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193797 Printed all double excitations greater than 0.049423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4873 % Double Excitation Contribution : 4.5127 % ||T1||/||T2|| : 4.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.947774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.044001 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.045506 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.071646 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.061455 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5214 % Double Excitation Contribution : 11.4786 % ||T1||/||T2|| : 2.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.924275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.155823 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.071147 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.149444 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075498 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.097335 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.074543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.188172 Printed all double excitations greater than 0.067760 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= 0.414061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268088 7.295041 2 0.414190 11.270686 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= 0.414190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268088 7.295039 2 0.414190 11.270683 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.458833148103452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9253 % Double Excitation Contribution : 6.0747 % ||T1||/||T2|| : 3.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.953472 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.110857 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099723 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082379 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.064393 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058712 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193830 Printed all double excitations greater than 0.049294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5125 % Double Excitation Contribution : 4.4875 % ||T1||/||T2|| : 4.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.947913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.043899 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.045419 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.071051 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.061184 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.045419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042367 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268216 7.298518 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268216 7.298516 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.604807620537713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9590 % Double Excitation Contribution : 6.0410 % ||T1||/||T2|| : 3.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.953664 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.110288 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.099526 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082195 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.064195 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058705 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049157 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.539972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092930358 5.6951532102 2 0.3540284453 9.6336040462 3 0.5385115949 14.6536459101 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.663730114353058 @@ 3 2 -123.518994704876079 @@ 3 3 -123.334511555281807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3297 % Double Excitation Contribution (+/-): 0.0640 % / 0.6063 % ||T1||/||T2|| : 12.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.834032 | | 3 1 | 2 5 | 126 | | -0.523705 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.029813 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028358 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020092 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022121 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016398 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.018106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8867 % Double Excitation Contribution (+/-): 0.0935 % / 1.0199 % ||T1||/||T2|| : 9.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.524763 | | 3 1 | 2 5 | 126 | | 0.813473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044227 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029820 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028091 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021415 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.027115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5726 % Double Excitation Contribution (+/-): 0.0964 % / 1.3310 % ||T1||/||T2|| : 8.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.974472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030444 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.039415 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.046140 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.029025 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.027289 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.026089 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023895 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= 0.538512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209293 5.695166 2 0.354029 9.633611 3 0.538512 14.653656 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.334511174429196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3297 % Double Excitation Contribution (+/-): 0.0640 % / 0.6063 % ||T1||/||T2|| : 12.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.834032 | | 3 1 | 2 5 | 126 | | -0.523705 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.029813 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028358 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020092 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022121 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016398 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.018106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8867 % Double Excitation Contribution (+/-): 0.0935 % / 1.0199 % ||T1||/||T2|| : 9.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.524761 | | 3 1 | 2 5 | 126 | | 0.813474 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044227 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029820 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028091 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021415 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.027115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5726 % Double Excitation Contribution (+/-): 0.0964 % / 1.3310 % ||T1||/||T2|| : 8.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.974473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030444 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.039415 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.046140 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.029025 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.027289 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.026089 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023895 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= 0.354029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209408 5.698281 2 0.354161 9.637203 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= 0.354161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209408 5.698279 2 0.354161 9.637202 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.518862470404443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3341 % Double Excitation Contribution (+/-): 0.0636 % / 0.6023 % ||T1||/||T2|| : 12.2136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.834023 | | 3 1 | 2 5 | 126 | | -0.523796 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.029621 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028272 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020040 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022039 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016392 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.018099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8956 % Double Excitation Contribution (+/-): 0.0926 % / 1.0118 % ||T1||/||T2|| : 9.4630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.524771 | | 3 1 | 2 5 | 126 | | 0.813541 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.044001 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029757 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028015 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021333 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021018 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209490 5.700525 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.663532698354544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3368 % Double Excitation Contribution (+/-): 0.0633 % / 0.6000 % ||T1||/||T2|| : 12.2384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.834067 | | 3 1 | 2 5 | 126 | | -0.523773 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.029510 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028219 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020007 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021991 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016384 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.018095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016288 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.718308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4589027690 12.4873795628 2 0.5923055526 16.1174539627 3 0.6770870527 18.4244759340 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.414120381152372 @@ 4 2 -123.280717597529161 @@ 4 3 -123.195936097494766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2463 % Double Excitation Contribution : 18.7537 % ||T1||/||T2|| : 2.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.896645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.209327 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.192376 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.192376 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.159108 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.087629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.180273 Printed all double excitations greater than 0.086611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8971 % Double Excitation Contribution : 85.1029 % ||T1||/||T2|| : 0.4184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.085174 | | 3 2 | 1 1 | 81 | | -0.085174 | | 4 1 | 1 5 | 65 | | 0.354864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.561314 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.446616 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.446616 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.211463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.077193 Printed all double excitations greater than 0.184502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3307 % Double Excitation Contribution : 97.6693 % ||T1||/||T2|| : 0.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.106402 | | 3 2 | 1 1 | 81 | | 0.106402 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.645643 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.645643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.030533 Printed all double excitations greater than 0.197656 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= 0.677087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458997 12.489942 2 0.592756 16.129722 3 0.677570 18.437606 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= 0.677570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458996 12.489914 2 0.592751 16.129582 3 0.677564 18.437456 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.195459106308462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3378 % Double Excitation Contribution : 18.6622 % ||T1||/||T2|| : 2.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.897160 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.208503 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.191826 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.191826 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.158848 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.087601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.180375 Printed all double excitations greater than 0.086400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8421 % Double Excitation Contribution : 85.1579 % ||T1||/||T2|| : 0.4175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.085359 | | 3 2 | 1 1 | 81 | | -0.085359 | | 4 1 | 1 5 | 65 | | 0.353934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.560982 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.447048 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.447048 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.212023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.077051 Printed all double excitations greater than 0.184562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3449 % Double Excitation Contribution : 97.6551 % ||T1||/||T2|| : 0.1550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.106730 | | 3 2 | 1 1 | 81 | | 0.106730 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.645557 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.645557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.030626 Printed all double excitations greater than 0.197641 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= 0.592751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459181 12.494951 2 0.593639 16.153730 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= 0.593639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459179 12.494902 2 0.593630 16.153486 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.279393435482120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5163 % Double Excitation Contribution : 18.4837 % ||T1||/||T2|| : 2.1000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.898165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.206900 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.190750 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.190750 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.158324 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.087544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.180573 Printed all double excitations greater than 0.085985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7369 % Double Excitation Contribution : 85.2631 % ||T1||/||T2|| : 0.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.085735 | | 3 2 | 1 1 | 81 | | -0.085735 | | 4 1 | 1 5 | 65 | | 0.352122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.560354 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.447829 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.447829 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.213259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.076777 Printed all double excitations greater than 0.184676 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459451 12.502298 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459451 12.502284 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.413572640357316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7773 % Double Excitation Contribution : 18.2227 % ||T1||/||T2|| : 2.1184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.899631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.204582 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.189150 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.189150 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.157557 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.087448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.180862 Printed all double excitations greater than 0.085376 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.723130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4605984034 12.5335201219 2 0.5551162802 15.1054823808 3 0.6831459706 18.5893474772 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.412424746755178 @@ 4 2 -123.317906870005785 @@ 4 3 -123.189877179583974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.0803 % / 1.0641 % ||T1||/||T2|| : 9.2943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.043558 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038648 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032344 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028914 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7630 % Double Excitation Contribution (+/-): 0.3426 % / 93.8945 % ||T1||/||T2|| : 0.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.142573 | | 2 3 | 2 1 | 113 | | 0.084989 | | 3 2 | 1 1 | 81 | | 0.142573 | | 3 2 | 2 1 | 82 | | -0.084989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.569098 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.477815 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.477815 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.298024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.048012 Printed all double excitations greater than 0.194152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7770 % Double Excitation Contribution (+/-): 0.3004 % / 85.9226 % ||T1||/||T2|| : 0.3997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.237530 | | 3 2 | 1 1 | 81 | | -0.237530 | | 4 1 | 1 5 | 65 | | 0.113249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.603812 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.603812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.074235 Printed all double excitations greater than 0.185713 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= 0.683146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460624 12.534206 2 0.555611 15.118953 3 0.683605 18.601826 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= 0.683605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460624 12.534204 2 0.555606 15.118810 3 0.683600 18.601704 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.189423093545912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8575 % Double Excitation Contribution (+/-): 0.0801 % / 1.0624 % ||T1||/||T2|| : 9.3022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.043509 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038625 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032329 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028895 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7830 % Double Excitation Contribution (+/-): 0.3417 % / 93.8753 % ||T1||/||T2|| : 0.2477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.142812 | | 2 3 | 2 1 | 113 | | 0.085168 | | 3 2 | 1 1 | 81 | | 0.142812 | | 3 2 | 2 1 | 82 | | -0.085168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.568584 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.477969 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.477969 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.298308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.048096 Printed all double excitations greater than 0.194131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8651 % Double Excitation Contribution (+/-): 0.2997 % / 85.8352 % ||T1||/||T2|| : 0.4012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.238422 | | 3 2 | 1 1 | 81 | | -0.238422 | | 4 1 | 1 5 | 65 | | 0.113042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.603458 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.603458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.074472 Printed all double excitations greater than 0.185618 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= 0.555606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460704 12.536398 2 0.557098 15.159416 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= 0.557098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460704 12.536394 2 0.557083 15.158989 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.315940555278360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8641 % Double Excitation Contribution (+/-): 0.0796 % / 1.0563 % ||T1||/||T2|| : 9.3293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.043300 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038538 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032259 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028813 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8500 % Double Excitation Contribution (+/-): 0.3395 % / 93.8105 % ||T1||/||T2|| : 0.2493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.143571 | | 2 3 | 2 1 | 113 | | 0.085803 | | 3 2 | 1 1 | 81 | | 0.143571 | | 3 2 | 2 1 | 82 | | -0.085803 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.567026 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.478327 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.478327 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.048373 Printed all double excitations greater than 0.194062 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460760 12.537914 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.412263277974134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8677 % Double Excitation Contribution (+/-): 0.0792 % / 1.0530 % ||T1||/||T2|| : 9.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988071 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.043199 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038493 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032224 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028772 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021282 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.4397706793 Total MP2 energy: -123.8511085129 Total CC2 energy: -123.8531402215 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2777277 | 7.55735 | 60954.175 | 97.34 | | ^1A1 | 2 | 0.3395380 | 9.23930 | 74519.983 | 97.65 | | ^1A1 | 3 | 0.4845695 | 13.18581 | 106350.701 | 97.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2541017 | 6.91446 | 55768.879 | 99.48 | | ^3A1 | 2 | 0.3047355 | 8.29228 | 66881.716 | 99.58 | | ^3A1 | 3 | 0.4475049 | 12.17723 | 98215.979 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2719355 | 7.39974 | 59682.940 | 96.67 | | ^1B1 | 2 | 0.4160078 | 11.32015 | 91303.160 | 97.61 | | ^1B1 | 3 | 0.5459493 | 14.85604 | 119822.014 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2082311 | 5.66626 | 45701.447 | 99.66 | | ^3B1 | 2 | 0.3555321 | 9.67452 | 78030.283 | 99.45 | | ^3B1 | 3 | 0.5423703 | 14.75865 | 119036.510 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2719355 | 7.39974 | 59682.940 | 96.67 | | ^1B2 | 2 | 0.4160078 | 11.32015 | 91303.160 | 97.61 | | ^1B2 | 3 | 0.5459493 | 14.85604 | 119822.014 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2082311 | 5.66626 | 45701.447 | 99.66 | | ^3B2 | 2 | 0.3555321 | 9.67452 | 78030.283 | 99.45 | | ^3B2 | 3 | 0.5423703 | 14.75865 | 119036.510 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4768442 | 12.97559 | 104655.213 | 96.14 | | ^1A2 | 2 | 0.7870401 | 21.41645 | 172735.340 | 94.91 | | ^1A2 | 3 | 0.7873881 | 21.42592 | 172811.709 | 95.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4636885 | 12.61760 | 101767.853 | 99.53 | | ^3A2 | 2 | 0.7731260 | 21.03783 | 169681.539 | 98.67 | | ^3A2 | 3 | 0.7859989 | 21.38812 | 172506.807 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.5754125634 2 ^1A1 -123.5136021914 3 ^1A1 -123.3685707667 1 ^3A1 -123.5990385104 2 ^3A1 -123.5484046966 3 ^3A1 -123.4056352917 1 ^1B1 -123.5812047332 2 ^1B1 -123.4371324117 3 ^1B1 -123.3071909516 1 ^3B1 -123.6449091037 2 ^3B1 -123.4976080906 3 ^3B1 -123.3107699675 1 ^1B2 -123.5812047332 2 ^1B2 -123.4371324117 3 ^1B2 -123.3071909516 1 ^3B2 -123.6449091037 2 ^3B2 -123.4976080906 3 ^3B2 -123.3107699675 1 ^1A2 -123.3762959787 2 ^1A2 -123.0661000941 3 ^1A2 -123.0657521322 1 ^3A2 -123.3894517601 2 ^3A2 -123.0800142387 3 ^3A2 -123.0671413678 Total SCF energy: -123.4397706793 Total RSTAR energy: -123.8531402215 Total CCSD energy: -123.8629976033 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2770037 | 7.53765 | 60795.282 | 95.85 | | ^1A1 | 2 | 0.3368257 | 9.16549 | 73924.685 | 95.70 | | ^1A1 | 3 | 0.4823609 | 13.12571 | 105865.979 | 95.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2550878 | 6.94129 | 55985.301 | 99.21 | | ^3A1 | 2 | 0.3055280 | 8.31384 | 67055.643 | 99.28 | | ^3A1 | 3 | 0.4474198 | 12.17491 | 98197.297 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2697457 | 7.34015 | 59202.329 | 94.65 | | ^1B1 | 2 | 0.4154821 | 11.30584 | 91187.787 | 96.10 | | ^1B1 | 3 | 0.5397721 | 14.68795 | 118466.288 | 91.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2094332 | 5.69897 | 45965.271 | 99.42 | | ^3B1 | 2 | 0.3548919 | 9.65710 | 77889.759 | 99.04 | | ^3B1 | 3 | 0.5399720 | 14.69338 | 118510.145 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2697457 | 7.34015 | 59202.329 | 94.65 | | ^1B2 | 2 | 0.4154821 | 11.30584 | 91187.787 | 96.10 | | ^1B2 | 3 | 0.5397721 | 14.68795 | 118466.288 | 91.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2094332 | 5.69897 | 45965.271 | 99.42 | | ^3B2 | 2 | 0.3548919 | 9.65710 | 77889.759 | 99.04 | | ^3B2 | 3 | 0.5399720 | 14.69338 | 118510.145 | 98.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4649301 | 12.65139 | 102040.362 | 87.40 | | ^1A2 | 2 | 0.6321485 | 17.20164 | 138740.563 | 11.46 | | ^1A2 | 3 | 0.7183081 | 19.54616 | 157650.405 | 5.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4615850 | 12.56037 | 101306.205 | 99.02 | | ^3A2 | 2 | 0.6000159 | 16.32726 | 131688.256 | 8.94 | | ^3A2 | 3 | 0.7231295 | 19.67736 | 158708.589 | 29.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.5859939143 2 ^1A1 -123.5261719525 3 ^1A1 -123.3806367089 1 ^3A1 -123.6079098003 2 ^3A1 -123.5574696096 3 ^3A1 -123.4155777948 1 ^1B1 -123.5932519440 2 ^1B1 -123.4475154729 3 ^1B1 -123.3232254729 1 ^3B1 -123.6535644153 2 ^3B1 -123.5081057437 3 ^3B1 -123.3230256485 1 ^1B2 -123.5932519440 2 ^1B2 -123.4475154729 3 ^1B2 -123.3232254729 1 ^3B2 -123.6535644153 2 ^3B2 -123.5081057437 3 ^3B2 -123.3230256485 1 ^1A2 -123.3980674999 2 ^1A2 -123.2308490790 3 ^1A2 -123.1446894993 1 ^3A2 -123.4014125674 2 ^3A2 -123.2629817525 3 ^3A2 -123.1398680586 Total SCF energy: -123.4397706793 Total RSTAR energy: -123.8629976033 Total CC3 energy: -123.8730231502 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2749757 | 7.48247 | 60350.190 | 95.17 | | ^1A1 | 2 | 0.3353677 | 9.12582 | 73604.693 | 95.26 | | ^1A1 | 3 | 0.4800555 | 13.06297 | 105360.000 | 94.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2537908 | 6.90600 | 55700.631 | 99.08 | | ^3A1 | 2 | 0.3053312 | 8.30848 | 67012.442 | 99.18 | | ^3A1 | 3 | 0.4461428 | 12.14016 | 97917.018 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2682155 | 7.29852 | 58866.504 | 93.96 | | ^1B1 | 2 | 0.4141900 | 11.27068 | 90904.197 | 95.51 | | ^1B1 | 3 | 0.5363173 | 14.59394 | 117708.046 | 88.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2094905 | 5.70053 | 45977.839 | 99.34 | | ^3B1 | 2 | 0.3541607 | 9.63720 | 77729.284 | 98.90 | | ^3B1 | 3 | 0.5385120 | 14.65366 | 118189.716 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2682155 | 7.29852 | 58866.504 | 93.96 | | ^1B2 | 2 | 0.4141900 | 11.27068 | 90904.197 | 95.51 | | ^1B2 | 3 | 0.5363173 | 14.59394 | 117708.046 | 88.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2094905 | 5.70053 | 45977.839 | 99.34 | | ^3B2 | 2 | 0.3541607 | 9.63720 | 77729.284 | 98.90 | | ^3B2 | 3 | 0.5385120 | 14.65366 | 118189.716 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4594505 | 12.50228 | 100837.730 | 81.78 | | ^1A2 | 2 | 0.5936297 | 16.15349 | 130286.662 | 14.74 | | ^1A2 | 3 | 0.6775640 | 18.43746 | 148708.117 | 2.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4607599 | 12.53791 | 101125.102 | 98.87 | | ^3A2 | 2 | 0.5570826 | 15.15899 | 122265.496 | 5.85 | | ^3A2 | 3 | 0.6836001 | 18.60170 | 150032.869 | 13.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.5980474495 2 ^1A1 -123.5376554904 3 ^1A1 -123.3929676643 1 ^3A1 -123.6192323978 2 ^3A1 -123.5676919976 3 ^3A1 -123.4268803849 1 ^1B1 -123.6048076205 2 ^1B1 -123.4588331481 3 ^1B1 -123.3367058241 1 ^3B1 -123.6635326984 2 ^3B1 -123.5188624704 3 ^3B1 -123.3345111744 1 ^1B2 -123.6048076205 2 ^1B2 -123.4588331481 3 ^1B2 -123.3367058241 1 ^3B2 -123.6635326984 2 ^3B2 -123.5188624704 3 ^3B2 -123.3345111744 1 ^1A2 -123.4135726404 2 ^1A2 -123.2793934355 3 ^1A2 -123.1954591063 1 ^3A2 -123.4122632780 2 ^3A2 -123.3159405553 3 ^3A2 -123.1894230935 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 60632.584 15363.027 Date and time (Linux) : Wed Jan 22 13:56:33 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 50 minutes 39 seconds Total wall time used in DALTON: 4 hours 16 minutes 5 seconds Date and time (Linux) : Wed Jan 22 13:56:33 2020 Host name : nazare013.cluster