************************************************************************ *************** 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 09:39:25 2020 Host name : nazare040.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 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.36688257 Isotope 1 5 : 0.00000000 0.00000000 -0.63311743 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 -0.6331174310 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.951850 0.000000 1.000000 0.000000 IC 1.951850 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 258923.08 MHz ( 8.636744 cm-1) @ Nuclear repulsion energy : 45.000000000000 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 0.13635597 0.34658227 1.15607402 Time used in DERHAM is 0.12 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 4.29 seconds Total CPU time used in HERMIT: 4.61 seconds Total wall time used in HERMIT: 1.17 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 -26.415269 -7.997135 -1.717838 -0.695650 -0.260356 -0.098853 Huckel EWMO eigenvalues for symmetry : 2 -0.878475 -0.161425 Huckel EWMO eigenvalues for symmetry : 3 -0.878475 -0.161425 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:39:27 2020 Host name : nazare040.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 1.12 seconds WALL time used in FORMSUP is 0.54 seconds @ 1 -117.838834769 9.49D+00 -1.18D+02 5 1 1 0 Virial theorem: -V/T = 1.898360 @ MULPOP B -1.28; F 1.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -119.454707998 2.73D+00 -1.62D+00 5 1 1 0 Virial theorem: -V/T = 1.853657 @ MULPOP B -1.17; F 1.17; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -119.626669197 6.67D-01 -1.72D-01 5 1 1 0 Virial theorem: -V/T = 1.891571 @ MULPOP B -1.51; F 1.51; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -119.642085600 1.10D-01 -1.54D-02 5 1 1 0 Virial theorem: -V/T = 1.885990 @ MULPOP B -1.57; F 1.57; ----------------------------------------------------------------------------- @ 5 -119.643237230 2.04D-02 -1.15D-03 5 1 1 0 Virial theorem: -V/T = 1.886153 @ MULPOP B -1.56; F 1.56; ----------------------------------------------------------------------------- @ 6 -119.643298909 5.74D-03 -6.17D-05 5 1 1 0 Virial theorem: -V/T = 1.886173 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 7 -119.643303754 1.31D-03 -4.84D-06 5 1 1 0 Virial theorem: -V/T = 1.886194 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 8 -119.643304281 2.57D-04 -5.27D-07 5 1 1 0 Virial theorem: -V/T = 1.886189 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 9 -119.643304291 2.88D-05 -1.08D-08 5 1 1 0 Virial theorem: -V/T = 1.886190 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 10 -119.643304291 3.23D-06 -7.67D-11 5 1 1 0 Virial theorem: -V/T = 1.886190 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 11 -119.643304291 6.06D-07 -1.34D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -119.643304291466 6.06D-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 -26.67490255 -8.22245604 -1.77257287 -0.72151664 -0.34415256 0.08875615 0.17221007 0.36549264 0.37954398 0.42983110 0.58091512 0.68669496 0.96798850 1.03143582 1.16394570 1.16942254 1.36986104 1.40687719 1.87475165 2.15557512 2.18013936 2.34950783 2.40486013 2.90818252 3.02888987 2 B1 -1.32921198 0.11241383 0.35468027 0.41700549 0.68462944 0.95861705 1.19288041 1.23201313 1.44008014 1.90862328 2.24498672 2.66769037 3.29580006 3.56239839 3.83623766 3.93102500 4.51986807 4.91197440 5.35294993 5.82191728 6.74188145 3 B2 -1.32921198 0.11241383 0.35468027 0.41700549 0.68462944 0.95861705 1.19288041 1.23201313 1.44008014 1.90862328 2.24498672 2.66769037 3.29580006 3.56239839 3.83623766 3.93102500 4.51986807 4.91197440 5.35294993 5.82191728 6.74188145 4 A2 0.37954398 1.03143582 1.16394570 2.18013936 2.40486013 3.42203009 3.61265915 4.33939790 4.96143289 5.72312933 7.96497271 11.86035830 12.59693007 15.49620195 16.27140362 31.47917444 E(LUMO) : 0.08875615 au (symmetry 1) - E(HOMO) : -0.34415256 au (symmetry 1) ------------------------------------------ gap : 0.43290871 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.420 0.864 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -119.643304291466 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -164.643304291466 @ Final gradient norm: 0.000000606025 Date and time (Linux) : Wed Jan 22 09:39:27 2020 Host name : nazare040.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 0.0085 0.9904 -0.0310 0.0049 -0.0111 0.0514 -0.0931 2 B :s 0.0224 0.0962 0.9689 -1.2345 -0.7423 0.3162 -0.6670 3 B :s -0.0612 0.8333 -0.0693 -1.2643 0.5744 0.5049 -4.2177 4 B :s -0.0157 -0.2539 -0.6178 1.2947 0.0360 -5.5259 7.0461 5 B :s -0.0068 -0.0283 -0.2807 0.4239 -0.2911 -6.0709 5.9950 6 B :pz 0.0204 0.5285 0.8131 -1.9285 0.7541 -0.2372 0.2851 7 B :pz -0.0449 -0.0294 -0.1653 -0.1367 0.0276 -2.2520 -1.7771 8 B :pz -0.0092 -0.2511 -0.4042 0.8088 -0.2201 2.2564 2.9833 9 B :pz -0.0052 -0.1357 -0.2078 0.5069 -0.0961 -0.9341 -1.5813 10 B :dxx -0.0005 -0.0093 -0.0083 0.0167 -0.0084 -0.1040 0.1235 11 B :dyy -0.0005 -0.0093 -0.0083 0.0167 -0.0084 -0.1040 0.1235 12 B :dzz -0.0010 0.0246 0.0165 -0.0649 0.0113 -0.1353 0.0122 13 B :dxx 0.0019 -0.0283 0.0007 0.0663 0.0303 1.0735 -1.1604 14 B :dyy 0.0019 -0.0283 0.0007 0.0663 0.0303 1.0735 -1.1604 15 B :dzz -0.0026 -0.0900 -0.0034 0.1052 0.0393 0.5430 -1.3958 16 B :dxx 0.0001 0.0031 0.0019 -0.0206 0.0100 1.2345 -1.3091 17 B :dyy 0.0001 0.0031 0.0019 -0.0206 0.0100 1.2345 -1.3091 18 B :dzz 0.0003 -0.0005 0.0002 -0.0154 0.0455 1.1980 -1.3994 19 B :fxxz 0.0009 0.0177 0.0038 -0.0079 0.0074 0.0185 0.0137 20 B :fyyz 0.0009 0.0177 0.0038 -0.0079 0.0074 0.0185 0.0137 21 B :fzzz 0.0012 0.0197 0.0079 -0.0161 0.0090 0.0069 -0.0143 22 B :fxxz 0.0001 -0.0142 0.0006 0.0278 0.0059 -0.3324 -0.2309 23 B :fyyz 0.0001 -0.0142 0.0006 0.0278 0.0059 -0.3324 -0.2309 24 B :fzzz -0.0003 -0.0160 0.0014 0.0275 0.0100 -0.3683 -0.3082 25 B :g500 -0.0000 -0.0027 -0.0004 0.0017 -0.0030 -0.0421 0.0462 26 B :g500 -0.0001 -0.0055 -0.0009 0.0034 -0.0059 -0.0843 0.0923 27 B :g500 -0.0003 0.0037 0.0006 -0.0106 -0.0028 -0.0665 0.0799 28 B :g500 -0.0000 -0.0027 -0.0004 0.0017 -0.0030 -0.0421 0.0462 29 B :g500 -0.0003 0.0037 0.0006 -0.0106 -0.0028 -0.0665 0.0799 30 B :g500 -0.0001 0.0064 0.0017 -0.0126 0.0006 -0.0240 0.0307 31 F :s 1.0021 -0.0247 -0.0050 -0.0041 -0.0006 -0.0047 -0.0141 32 F :s 0.0187 0.1607 1.0208 -0.2392 0.2037 0.0406 0.0457 33 F :s 0.0009 0.0089 -0.0242 0.0605 0.0231 0.1346 0.3538 34 F :s 0.0510 -0.8897 -0.1870 1.7502 -0.3764 1.7114 1.8110 35 F :s -0.0081 0.4737 -0.0060 -0.9697 -0.1797 3.1818 -3.9201 36 F :pz -0.0354 -0.1886 0.0317 1.1863 0.0411 0.1540 0.0295 37 F :pz 0.0195 -0.0710 -0.0193 0.1657 -0.0404 0.0381 -0.0951 38 F :pz -0.0122 0.7181 0.0844 -1.2882 0.3396 -0.7512 0.4191 39 F :pz 0.0084 0.0005 -0.0057 0.1099 0.1279 -0.4750 1.0632 43 F :dxx -0.0006 -0.0094 0.0010 0.0108 -0.0050 0.0127 0.0185 44 F :dyy -0.0006 -0.0094 0.0010 0.0108 -0.0050 0.0127 0.0185 45 F :dzz -0.0063 0.0154 0.0168 -0.0237 0.0169 0.0033 0.0507 46 F :dxx 0.0050 -0.0604 -0.0068 0.1556 -0.0175 0.1637 0.3935 47 F :dyy 0.0050 -0.0604 -0.0068 0.1556 -0.0175 0.1637 0.3935 48 F :dzz 0.0059 -0.1143 -0.0116 0.2519 -0.0324 0.1845 0.2395 52 F :fxxz 0.0010 -0.0385 -0.0094 0.0796 -0.0154 0.0207 -0.0442 53 F :fyyz 0.0010 -0.0385 -0.0094 0.0796 -0.0154 0.0207 -0.0442 54 F :fzzz 0.0015 -0.0354 -0.0066 0.0724 -0.0161 0.0309 -0.0209 Orbital 8 9 10 11 12 13 14 1 B :s -0.1118 0.0000 -0.1449 0.1601 0.2995 -0.0682 -0.0000 2 B :s -0.8415 0.0000 -0.5142 0.3794 1.4996 0.3508 0.0000 3 B :s -4.8266 -0.0000 -4.2906 9.8278 0.5525 -6.1542 0.0000 4 B :s -24.0780 0.0000 7.7427 -22.3065 32.9635 -54.0459 -0.0000 5 B :s -3.7650 0.0000 7.9095 -6.6592 1.7749 -5.7840 -0.0000 6 B :pz 0.0658 -0.0000 -0.4807 0.6333 0.3939 0.5404 0.0000 7 B :pz -7.5397 -0.0000 2.2043 3.1309 -5.4058 -14.8607 0.0000 8 B :pz 3.8408 -0.0000 -7.3493 -9.9284 -14.2249 10.6912 0.0000 9 B :pz -0.4823 0.0000 1.0829 1.1926 -0.3751 -0.8447 -0.0000 10 B :dxx 0.0336 -0.1457 0.2800 -0.2714 -0.2174 -0.1611 0.2053 11 B :dyy 0.0336 0.1457 0.2800 -0.2714 -0.2174 -0.1611 -0.2053 12 B :dzz -0.1126 -0.0000 0.1270 -0.1096 -1.6051 -0.0851 0.0000 13 B :dxx 0.3160 0.7614 -2.3572 2.6963 4.2577 1.6186 -2.0790 14 B :dyy 0.3160 -0.7614 -2.3572 2.6963 4.2577 1.6186 2.0790 15 B :dzz -1.3303 0.0000 -1.7165 3.0390 3.6142 -2.3905 -0.0000 16 B :dxx 1.9767 -0.6640 -1.8828 2.3813 -0.8893 3.0308 0.5075 17 B :dyy 1.9767 0.6640 -1.8828 2.3813 -0.8893 3.0308 -0.5075 18 B :dzz 0.5375 -0.0000 -3.0465 1.9230 -3.4827 2.1828 0.0000 19 B :fxxz 0.0539 -0.0097 0.0189 0.0312 0.5055 0.0302 -0.0630 20 B :fyyz 0.0539 0.0097 0.0189 0.0312 0.5055 0.0302 0.0630 21 B :fzzz -0.0096 0.0000 -0.0184 0.0560 0.1751 -0.0380 -0.0000 22 B :fxxz -1.3803 -0.0372 0.6224 0.6488 3.0118 -3.3044 -0.3316 23 B :fyyz -1.3803 0.0372 0.6224 0.6488 3.0118 -3.3044 0.3316 24 B :fzzz -1.5814 0.0000 0.5343 0.7427 2.1910 -3.5670 -0.0000 25 B :g500 -0.0078 -0.0652 0.0991 -0.1073 -0.1294 -0.0768 0.1456 26 B :g500 -0.0156 0.0000 0.1983 -0.2145 -0.2589 -0.1535 -0.0000 27 B :g500 0.0382 -0.0719 0.1486 -0.1878 -0.4749 0.0387 0.0969 28 B :g500 -0.0078 0.0652 0.0991 -0.1073 -0.1294 -0.0768 -0.1456 29 B :g500 0.0382 0.0719 0.1486 -0.1878 -0.4749 0.0387 -0.0969 30 B :g500 0.0349 -0.0000 0.0337 -0.0832 -0.4096 0.1103 0.0000 31 F :s 0.0316 -0.0000 0.0381 0.0464 -0.0446 0.0362 -0.0000 32 F :s 0.0352 -0.0000 0.2878 0.3952 -0.2076 0.3302 -0.0000 33 F :s -0.2248 0.0000 -0.3486 -0.7338 2.5125 -0.2340 -0.0000 34 F :s 1.0944 0.0000 -1.5146 -4.0211 23.4282 0.5083 -0.0000 35 F :s 33.0333 -0.0000 4.5824 13.3174 -66.5649 63.9022 0.0000 36 F :pz 0.1589 -0.0000 0.2854 0.0297 -0.1565 -0.1872 0.0000 37 F :pz -0.1621 0.0000 -0.0216 0.1439 0.5678 -0.3812 -0.0000 38 F :pz -0.4675 -0.0000 0.6130 -0.5787 -5.0999 -0.2918 0.0000 39 F :pz -3.9871 0.0000 1.4803 -1.0248 21.6012 -8.4540 -0.0000 40 F :dxx -0.0109 -0.0015 -0.0112 -0.0204 0.0192 -0.0076 -0.0025 41 F :dyy -0.0109 0.0015 -0.0112 -0.0204 0.0192 -0.0076 0.0025 42 F :dzz -0.0149 -0.0000 -0.0168 -0.0055 0.0185 -0.0201 0.0000 43 F :dxx -0.0207 -0.0031 -0.0256 -0.0505 0.1752 -0.0239 -0.0243 44 F :dyy -0.0207 0.0031 -0.0256 -0.0505 0.1752 -0.0239 0.0243 45 F :dzz -0.0169 0.0000 -0.0124 -0.0678 0.2899 -0.0105 -0.0000 46 F :dxx -0.6175 0.0296 -0.4913 -1.0006 3.8097 -1.0382 0.2470 47 F :dyy -0.6175 -0.0296 -0.4913 -1.0006 3.8097 -1.0382 -0.2470 48 F :dzz -0.6483 0.0000 -0.6131 -0.7846 2.8764 -1.0800 -0.0000 51 F :fzzz 0.0019 0.0000 0.0011 0.0040 0.0118 0.0014 -0.0000 52 F :fxxz -0.0481 -0.0047 0.0130 0.1002 0.4523 -0.1623 -0.0360 53 F :fyyz -0.0481 0.0047 0.0130 0.1002 0.4523 -0.1623 0.0360 54 F :fzzz -0.0107 0.0000 0.0048 0.0554 0.4964 -0.0720 -0.0000 56 F :g500 -0.0061 -0.0000 -0.0079 -0.0173 0.0158 -0.0030 0.0000 57 F :g500 -0.0082 0.0001 -0.0109 -0.0096 0.0240 -0.0090 0.0019 59 F :g500 -0.0082 -0.0001 -0.0109 -0.0096 0.0240 -0.0090 -0.0019 60 F :g500 -0.0088 -0.0000 -0.0059 0.0005 0.0074 -0.0158 -0.0000 Orbital 15 10 B :dxx 0.3963 11 B :dyy -0.3963 13 B :dxx -1.1331 14 B :dyy 1.1331 16 B :dxx 0.2644 17 B :dyy -0.2644 19 B :fxxz 0.1489 20 B :fyyz -0.1489 22 B :fxxz 0.6743 23 B :fyyz -0.6743 25 B :g500 0.1186 27 B :g500 0.2301 28 B :g500 -0.1186 29 B :g500 -0.2301 46 F :dxx -0.7091 47 F :dyy 0.7091 52 F :fxxz 0.0965 53 F :fyyz -0.0965 57 F :g500 -0.0106 59 F :g500 0.0106 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 1.1819 0.0302 0.1878 -0.2654 -0.8449 -0.7657 -0.5604 2 B :px -0.2918 -0.5242 -2.3094 -0.0173 -4.8021 0.3192 -4.4605 3 B :px -0.6399 2.4831 -0.4501 9.7202 -2.4592 12.1424 -9.1113 4 B :px -0.2959 -1.5642 -0.3707 -1.5744 -0.2059 -0.7035 0.8900 5 B :dxz 0.0681 0.0285 -0.4570 0.2550 -0.0687 -0.3711 -1.7737 6 B :dxz 0.0293 -0.0114 0.3106 0.0719 -3.2364 4.3152 2.9668 7 B :dxz 0.0032 -0.1163 -1.8804 1.0263 -2.7583 0.9979 -1.3918 8 B :fxxx 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512 9 B :fxyy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512 10 B :fxzz 0.0383 -0.0160 -0.0680 -0.0371 -0.0570 -0.0935 -0.1198 11 B :fxxx 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845 12 B :fxyy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845 13 B :fxzz 0.0263 -0.2942 -0.4514 -0.6524 -1.1565 -0.6235 0.2601 14 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588 15 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588 16 B :g500 0.0068 0.0000 -0.1428 0.0600 0.0828 -0.2824 -0.5600 17 F :px 1.0038 0.1513 -0.0669 -0.3471 0.0811 0.4401 -0.2586 18 F :px 0.0093 -0.0074 -0.2585 0.1261 -0.3708 0.0698 -0.7251 19 F :px -0.3357 -0.0274 2.5247 -1.5617 3.7017 -1.0385 7.9774 20 F :px -0.1930 0.1856 2.6887 -2.0842 10.1240 -6.6249 2.9356 21 F :dxz -0.0098 0.0003 -0.0078 0.0091 -0.0068 0.0245 -0.0140 22 F :dxz -0.0808 -0.0130 -0.0317 0.0347 0.0468 -0.0796 -0.0637 23 F :dxz 0.0092 0.0354 -0.4387 0.3792 -0.7568 0.6521 -1.3562 26 F :fxzz 0.0113 0.0011 0.0020 -0.0055 -0.0050 0.0071 0.0052 27 F :fxxx 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422 28 F :fxyy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422 29 F :fxzz 0.0203 -0.0084 -0.0938 0.0205 -0.1064 -0.0465 -0.2455 30 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151 31 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151 32 F :g500 0.0011 0.0017 -0.0054 0.0080 -0.0139 0.0183 -0.0255 Orbital 8 9 10 11 1 B :px 0.0000 -0.9874 0.6579 -0.1318 2 B :px 0.0000 7.2911 8.1732 4.9619 3 B :px -0.0000 -0.6266 7.6866 9.4730 4 B :px -0.0000 0.8614 -0.4508 -0.4810 5 B :dxz 0.0000 0.2055 0.0664 0.1599 6 B :dxz -0.0000 5.2320 9.9703 1.2899 7 B :dxz -0.0000 2.2357 1.3578 0.6151 8 B :fxxx -0.0281 -0.0305 -0.2517 -0.2913 9 B :fxyy 0.0843 -0.0305 -0.2517 -0.2913 10 B :fxzz -0.0000 0.2822 0.2870 -0.5004 11 B :fxxx 0.2181 1.0112 -0.4444 -1.0327 12 B :fxyy -0.6543 1.0112 -0.4444 -1.0327 13 B :fxzz -0.0000 2.7407 1.5738 -1.4046 14 B :g500 0.0043 -0.1565 -0.4561 -0.0678 15 B :g500 -0.0130 -0.1565 -0.4561 -0.0678 16 B :g500 0.0000 -0.0121 -0.2807 -0.2180 17 F :px -0.0000 0.0029 -0.5022 -0.4868 18 F :px 0.0000 1.1514 1.4018 -0.4977 19 F :px 0.0000 -8.7993 -13.3559 0.9030 20 F :px 0.0000 -10.1549 -9.0420 -3.8286 21 F :dxz -0.0000 0.0337 0.0446 0.0509 22 F :dxz 0.0000 0.0530 -0.0881 0.0378 23 F :dxz 0.0000 0.7909 0.5270 3.2553 24 F :fxxx 0.0012 0.0138 0.0249 -0.0144 25 F :fxyy -0.0037 0.0138 0.0249 -0.0144 26 F :fxzz -0.0000 0.0033 0.0196 -0.0091 27 F :fxxx 0.0009 0.5025 0.7314 -0.2012 28 F :fxyy -0.0026 0.5025 0.7314 -0.2012 29 F :fxzz -0.0000 0.5011 0.6761 -0.5743 30 F :g500 -0.0024 0.0144 0.0535 0.0084 31 F :g500 0.0073 0.0144 0.0535 0.0084 32 F :g500 -0.0000 0.0147 0.0496 0.0383 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 1.1819 0.0302 0.1878 -0.2654 -0.8449 -0.7657 -0.5604 2 B :py -0.2918 -0.5242 -2.3094 -0.0173 -4.8021 0.3192 -4.4605 3 B :py -0.6399 2.4831 -0.4501 9.7202 -2.4592 12.1424 -9.1113 4 B :py -0.2959 -1.5642 -0.3707 -1.5744 -0.2059 -0.7035 0.8900 5 B :dyz 0.0681 0.0285 -0.4570 0.2550 -0.0687 -0.3711 -1.7737 6 B :dyz 0.0293 -0.0114 0.3106 0.0719 -3.2364 4.3152 2.9668 7 B :dyz 0.0032 -0.1163 -1.8804 1.0263 -2.7583 0.9979 -1.3918 8 B :fxxy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512 9 B :fyyy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512 10 B :fyzz 0.0383 -0.0160 -0.0680 -0.0371 -0.0570 -0.0935 -0.1198 11 B :fxxy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845 12 B :fyyy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845 13 B :fyzz 0.0263 -0.2942 -0.4514 -0.6524 -1.1565 -0.6235 0.2601 14 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588 15 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588 16 B :g500 0.0068 0.0000 -0.1428 0.0600 0.0828 -0.2824 -0.5600 17 F :py 1.0038 0.1513 -0.0669 -0.3471 0.0811 0.4401 -0.2586 18 F :py 0.0093 -0.0074 -0.2585 0.1261 -0.3708 0.0698 -0.7251 19 F :py -0.3357 -0.0274 2.5247 -1.5617 3.7017 -1.0385 7.9774 20 F :py -0.1930 0.1856 2.6887 -2.0842 10.1240 -6.6249 2.9356 21 F :dyz -0.0098 0.0003 -0.0078 0.0091 -0.0068 0.0245 -0.0140 22 F :dyz -0.0808 -0.0130 -0.0317 0.0347 0.0468 -0.0796 -0.0637 23 F :dyz 0.0092 0.0354 -0.4387 0.3792 -0.7568 0.6521 -1.3562 26 F :fyzz 0.0113 0.0011 0.0020 -0.0055 -0.0050 0.0071 0.0052 27 F :fxxy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422 28 F :fyyy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422 29 F :fyzz 0.0203 -0.0084 -0.0938 0.0205 -0.1064 -0.0465 -0.2455 30 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151 31 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151 32 F :g500 0.0011 0.0017 -0.0054 0.0080 -0.0139 0.0183 -0.0255 Orbital 8 9 10 11 1 B :py -0.0000 -0.9874 0.6579 -0.1318 2 B :py -0.0000 7.2911 8.1732 4.9619 3 B :py -0.0000 -0.6266 7.6866 9.4730 4 B :py 0.0000 0.8614 -0.4508 -0.4810 5 B :dyz 0.0000 0.2055 0.0664 0.1599 6 B :dyz -0.0000 5.2320 9.9703 1.2899 7 B :dyz -0.0000 2.2357 1.3578 0.6151 8 B :fxxy 0.0843 -0.0305 -0.2517 -0.2913 9 B :fyyy -0.0281 -0.0305 -0.2517 -0.2913 10 B :fyzz -0.0000 0.2822 0.2870 -0.5004 11 B :fxxy -0.6543 1.0112 -0.4444 -1.0327 12 B :fyyy 0.2181 1.0112 -0.4444 -1.0327 13 B :fyzz -0.0000 2.7407 1.5738 -1.4046 14 B :g500 -0.0130 -0.1565 -0.4561 -0.0678 15 B :g500 0.0043 -0.1565 -0.4561 -0.0678 16 B :g500 0.0000 -0.0121 -0.2807 -0.2180 17 F :py 0.0000 0.0029 -0.5022 -0.4868 18 F :py -0.0000 1.1514 1.4018 -0.4977 19 F :py 0.0000 -8.7993 -13.3559 0.9030 20 F :py 0.0000 -10.1549 -9.0420 -3.8286 21 F :dyz 0.0000 0.0337 0.0446 0.0509 22 F :dyz 0.0000 0.0530 -0.0881 0.0378 23 F :dyz -0.0000 0.7909 0.5270 3.2553 24 F :fxxy -0.0037 0.0138 0.0249 -0.0144 25 F :fyyy 0.0012 0.0138 0.0249 -0.0144 26 F :fyzz -0.0000 0.0033 0.0196 -0.0091 27 F :fxxy -0.0026 0.5025 0.7314 -0.2012 28 F :fyyy 0.0009 0.5025 0.7314 -0.2012 29 F :fyzz -0.0000 0.5011 0.6761 -0.5743 30 F :g500 0.0073 0.0144 0.0535 0.0084 31 F :g500 -0.0024 0.0144 0.0535 0.0084 32 F :g500 -0.0000 0.0147 0.0496 0.0383 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2913 -0.4105 0.7927 0.2240 -2.2306 -0.0000 -0.5482 2 B :dxy -1.5227 4.1581 -2.2663 4.6176 5.2093 0.0000 0.3948 3 B :dxy 1.3279 -1.0150 0.5288 -0.5368 -0.6856 -0.0000 -0.0605 4 B :fxyz 0.0193 0.1260 0.2978 0.8282 -0.8084 -0.0000 -0.0268 5 B :fxyz 0.0743 0.6631 1.3487 1.1446 -0.8114 -0.0000 -0.7135 6 B :g500 0.1303 -0.2913 0.2373 -0.2513 -0.7103 -0.2900 -0.0278 7 B :g500 0.1303 -0.2913 0.2373 -0.2513 -0.7103 0.2900 -0.0278 8 B :g500 0.1437 -0.1938 0.4602 0.0753 -0.9808 -0.0000 -1.0151 9 F :dxy 0.0031 0.0050 -0.0130 -0.0635 0.0215 0.0000 0.0454 10 F :dxy 0.0062 0.0486 0.0166 -0.0182 -0.0601 -0.0000 -0.0739 11 F :dxy -0.0593 -0.4940 -1.4181 -3.6151 2.8953 0.0000 1.6042 12 F :fxyz -0.0013 -0.0078 -0.0077 -0.0152 0.0244 -0.0000 -0.0074 13 F :fxyz 0.0095 0.0719 0.1929 0.4968 -0.4064 -0.0000 -0.0801 14 F :g500 -0.0000 -0.0039 -0.0083 -0.0213 0.0165 0.0063 0.0414 15 F :g500 -0.0000 -0.0039 -0.0083 -0.0213 0.0165 -0.0063 0.0414 16 F :g500 -0.0003 -0.0037 -0.0212 -0.0619 0.0472 0.0000 0.0297 Orbital 8 9 10 1 B :dxy 1.8004 -0.4679 1.3215 2 B :dxy 2.7178 5.0946 0.6516 3 B :dxy -0.1823 -0.4960 -0.0208 4 B :fxyz 2.6645 -0.9662 0.2239 5 B :fxyz 0.9719 -0.2276 0.3702 6 B :g500 -0.1076 -0.7101 0.0595 7 B :g500 -0.1076 -0.7101 0.0595 8 B :g500 0.9530 -1.0003 -0.2283 9 F :dxy -0.0544 0.0616 0.0931 10 F :dxy 0.3946 -0.0399 0.0380 11 F :dxy -5.1694 1.5272 -1.8250 12 F :fxyz -0.0319 0.0014 -0.0973 13 F :fxyz 0.9992 -0.4667 1.7237 14 F :g500 -0.0746 0.0384 0.0573 15 F :g500 -0.0746 0.0384 0.0573 16 F :g500 -0.1464 0.0560 0.0152 Total CPU time used in SIRIUS : 2.52 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 09:39:27 2020 Host name : nazare040.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 : -120.0735898796019256 Iter. 1: Coupled cluster CC2 energy : -120.0735796859183466 Iter. 2: Coupled cluster CC2 energy : -120.0753150894735342 Iter. 3: Coupled cluster CC2 energy : -120.0755094030598116 Iter. 4: Coupled cluster CC2 energy : -120.0754467561727239 Iter. 5: Coupled cluster CC2 energy : -120.0754369470026717 Iter. 6: Coupled cluster CC2 energy : -120.0754436598719650 Iter. 7: Coupled cluster CC2 energy : -120.0754441625872033 Iter. 8: Coupled cluster CC2 energy : -120.0754436262048017 Iter. 9: Coupled cluster CC2 energy : -120.0754436644464676 Iter. 10: Coupled cluster CC2 energy : -120.0754436540298684 Iter. 11: Coupled cluster CC2 energy : -120.0754436540199208 CC2 energy converged to within 0.10D-07 is -120.075443654020 Final 2-norm of the CC vector function: 3.10225996D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.6433042915 Total MP2 energy: -120.0735898796 Total CC2 energy: -120.0754436540 +--------------------------------------------+ ! 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 0.2464775864 6.7069963022 2 0.3315025393 9.0206429630 3 0.4624260465 12.5832528198 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.828966067638888 @@ 1 2 -119.743941114738163 @@ 1 3 -119.613017607527539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5833 % Double Excitation Contribution : 2.4167 % ||T1||/||T2|| : 6.3544 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 | | 0.971152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.039675 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.061760 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.057012 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.053886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7006 % Double Excitation Contribution : 2.2994 % ||T1||/||T2|| : 6.5184 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 | | 0.977541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052665 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.086202 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.033404 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.040600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6234 % Double Excitation Contribution : 5.3766 % ||T1||/||T2|| : 4.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.934113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.057555 | | 1 1 1 1 | 5 1 4 4 | 170 166 | 14531 | -0.067751 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | -0.067681 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.058832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046375 -------------------------- 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 0.2306297250 6.2757540559 2 0.2973945120 8.0925163280 3 0.4433824719 12.0650507944 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.844813929066433 @@ 1 2 -119.778049142020166 @@ 1 3 -119.632061182135743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4752 % Double Excitation Contribution (+/-): 0.0975 % / 0.4273 % ||T1||/||T2|| : 13.7682 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 | | 0.961376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028963 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024127 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.015703 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5671 % Double Excitation Contribution (+/-): 0.0706 % / 0.3622 % ||T1||/||T2|| : 15.1658 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 | | 0.965675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027808 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.017363 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199567 Printed all double excitations greater than 0.013159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7742 % Double Excitation Contribution (+/-): 0.3983 % / 0.8274 % ||T1||/||T2|| : 8.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.772731 | | 1 1 | 5 4 | 170 | | 0.202591 | | 1 1 | 3 5 | 223 | | 0.569944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.025112 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.025680 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | 0.023523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022143 ******************************************************************************* -------------------------- 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 0.2604264709 7.0865647569 2 0.4577228659 12.4552727657 3 0.4887491146 13.2995399398 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.815017183163661 @@ 2 2 -119.617720788118305 @@ 2 3 -119.586694539413770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8116 % Double Excitation Contribution : 3.1884 % ||T1||/||T2|| : 5.5103 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 | | 0.974107 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079709 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.080740 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.062696 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.044122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.035712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5337 % Double Excitation Contribution : 2.4663 % ||T1||/||T2|| : 6.2886 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 | | 0.971563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062980 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6069 % Double Excitation Contribution : 5.3931 % ||T1||/||T2|| : 4.1883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.921209 | | 2 1 | 3 4 | 96 | | 0.250570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.052941 | | 2 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.055479 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.070010 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064453 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.046646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.046446 ******************************************************************************* -------------------------- 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 0.2300837525 6.2608973893 2 0.3967076921 10.7949654288 3 0.4860463274 13.2259933594 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.845359901535829 @@ 2 2 -119.678735961919344 @@ 2 3 -119.589397326593229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5685 % Double Excitation Contribution (+/-): 0.0720 % / 0.3595 % ||T1||/||T2|| : 15.1898 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 | | 0.938695 | | 2 1 | 2 5 | 126 | | -0.235104 | | 2 1 | 3 5 | 127 | | -0.233125 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018468 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026531 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016018 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.015031 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.013926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5257 % Double Excitation Contribution (+/-): 0.0810 % / 0.3933 % ||T1||/||T2|| : 14.4864 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 | | 0.281979 | | 2 1 | 2 5 | 126 | | 0.901274 | | 2 1 | 3 5 | 127 | | 0.217089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.021775 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.021178 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016606 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.014482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1480 % Double Excitation Contribution (+/-): 0.5413 % / 1.3107 % ||T1||/||T2|| : 7.2797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.925483 | | 2 1 | 3 4 | 96 | | 0.269084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.034824 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027218 ******************************************************************************* -------------------------- 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 0.2604264709 7.0865647569 2 0.4577228659 12.4552727657 3 0.4887491146 13.2995399398 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.815017183163633 @@ 3 2 -119.617720788118447 @@ 3 3 -119.586694539413756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8116 % Double Excitation Contribution : 3.1884 % ||T1||/||T2|| : 5.5103 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 | | 0.974107 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079709 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.080740 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.062696 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.044122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.035712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5337 % Double Excitation Contribution : 2.4663 % ||T1||/||T2|| : 6.2886 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 | | 0.971563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062980 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6069 % Double Excitation Contribution : 5.3931 % ||T1||/||T2|| : 4.1883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.921209 | | 3 1 | 3 4 | 96 | | 0.250570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.052941 | | 3 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.055479 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.070010 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064453 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.046646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.046446 ******************************************************************************* -------------------------- 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 0.2300837525 6.2608973893 2 0.3967076921 10.7949654288 3 0.4860463274 13.2259933595 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.845359901535815 @@ 3 2 -119.678735961919585 @@ 3 3 -119.589397326593172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5685 % Double Excitation Contribution (+/-): 0.0720 % / 0.3595 % ||T1||/||T2|| : 15.1898 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 | | 0.938695 | | 3 1 | 2 5 | 126 | | -0.235104 | | 3 1 | 3 5 | 127 | | -0.233125 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018468 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026531 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016018 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.015031 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.013926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5257 % Double Excitation Contribution (+/-): 0.0810 % / 0.3933 % ||T1||/||T2|| : 14.4864 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 | | 0.281979 | | 3 1 | 2 5 | 126 | | 0.901274 | | 3 1 | 3 5 | 127 | | 0.217089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.021775 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.021178 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016606 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.014482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1480 % Double Excitation Contribution (+/-): 0.5413 % / 1.3107 % ||T1||/||T2|| : 7.2797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.925483 | | 3 1 | 3 4 | 96 | | 0.269084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.034824 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027218 ******************************************************************************* -------------------------- 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. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4662554578 12.6874564020 2 0.7074454805 19.2505707768 3 0.9141456667 24.8751689600 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.609188196226299 @@ 4 2 -119.367998173544180 @@ 4 3 -119.161297987335530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5474 % Double Excitation Contribution : 3.4526 % ||T1||/||T2|| : 5.2881 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 | | 0.979221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.067882 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.061626 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.055492 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.062188 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.038706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6058 % Double Excitation Contribution : 5.3942 % ||T1||/||T2|| : 4.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.962693 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.050287 | | 4 1 1 1 | 16 6 1 3 | 16 116 | 67422 | 0.055009 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.060814 | | 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.060699 | | 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.047253 | | 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.047253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194531 Printed all double excitations greater than 0.046451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0494 % Double Excitation Contribution : 98.9506 % ||T1||/||T2|| : 0.1030 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 | | -0.037118 | | 3 2 | 1 1 | 81 | | -0.037118 | | 4 1 | 1 5 | 65 | | -0.061926 | | 4 1 | 2 5 | 66 | | -0.061490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.994434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.020488 Printed all double excitations greater than 0.198948 ******************************************************************************* -------------------------- 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. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4534640610 12.3393847885 2 0.7082195265 19.2716336399 3 0.9125801990 24.8325704185 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.621979593048025 @@ 4 2 -119.367224127544318 @@ 4 3 -119.162863454979032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5383 % Double Excitation Contribution (+/-): 0.0759 % / 0.3858 % ||T1||/||T2|| : 14.6831 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 | | 0.991029 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.020959 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.025005 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.018300 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.013873 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0730 % Double Excitation Contribution (+/-): 0.5618 % / 1.3652 % ||T1||/||T2|| : 7.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.979644 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.030980 | | 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.030885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198064 Printed all double excitations greater than 0.027763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0687 % Double Excitation Contribution (+/-): 0.0064 % / 98.9249 % ||T1||/||T2|| : 0.1039 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 | | -0.072136 | | 3 2 | 1 1 | 81 | | 0.072136 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.994545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.020675 Printed all double excitations greater than 0.198928 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 : -120.0754436540199208 Iter. 1: Coupled cluster CCSD energy : -120.0795539131743084 Iter. 2: Coupled cluster CCSD energy : -120.0837664959624220 Iter. 3: Coupled cluster CCSD energy : -120.0837469702014459 Iter. 4: Coupled cluster CCSD energy : -120.0835969963763290 Iter. 5: Coupled cluster CCSD energy : -120.0835949893977244 Iter. 6: Coupled cluster CCSD energy : -120.0835966956192067 Iter. 7: Coupled cluster CCSD energy : -120.0835959459734994 Iter. 8: Coupled cluster CCSD energy : -120.0835956572926477 Iter. 9: Coupled cluster CCSD energy : -120.0835957084086374 Iter. 10: Coupled cluster CCSD energy : -120.0835956954263253 Iter. 11: Coupled cluster CCSD energy : -120.0835956953412591 CCSD energy converged to within 0.10D-07 is -120.083595695341 Final 2-norm of the CC vector function: 4.77106179D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.6433042915 Total RSTAR energy: -120.0754436540 Total CCSD energy: -120.0835956953 +--------------------------------------------+ ! 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 0.2466425875 6.7114862104 2 0.3292056349 8.9581410144 3 0.4758822406 12.9494144867 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.836953107861916 @@ 1 2 -119.754390060476013 @@ 1 3 -119.607713454778519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5477 % Double Excitation Contribution : 3.4523 % ||T1||/||T2|| : 5.2883 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 | | 0.966627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.069584 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.075308 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071016 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.044007 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043230 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.046919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1699 % Double Excitation Contribution : 3.8301 % ||T1||/||T2|| : 5.0109 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 | | 0.970133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.073469 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.106661 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.052765 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.072913 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.039985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9171 % Double Excitation Contribution : 5.0829 % ||T1||/||T2|| : 4.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.883890 | | 1 1 | 5 4 | 170 | | -0.198116 | | 1 1 | 3 5 | 223 | | 0.318297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 4 4 | 170 166 | 14531 | -0.058163 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | -0.065105 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.062751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045091 -------------------------- 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 0.2314492491 6.2980544431 2 0.2976046289 8.0982338994 3 0.4481017875 12.1934699060 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.852146446213226 @@ 1 2 -119.785991066451629 @@ 1 3 -119.635493907798448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2991 % Double Excitation Contribution (+/-): 0.0882 % / 0.6126 % ||T1||/||T2|| : 11.9028 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 | | 0.961580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035866 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027510 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021840 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.024359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3513 % Double Excitation Contribution (+/-): 0.0635 % / 0.5852 % ||T1||/||T2|| : 12.3756 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 | | 0.965936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036729 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.024747 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.018257 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029990 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.018540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0501 % Double Excitation Contribution (+/-): 0.2225 % / 0.7274 % ||T1||/||T2|| : 10.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.532078 | | 1 1 | 3 5 | 223 | | 0.804324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.019769 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.025631 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.029543 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.019698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019492 ******************************************************************************* -------------------------- 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 0.2588551037 7.0438056805 2 0.4558290569 12.4037396007 3 0.5006037430 13.6221207882 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.824740591678506 @@ 2 2 -119.627766638467335 @@ 2 3 -119.582991952325088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2618 % Double Excitation Contribution : 4.7382 % ||T1||/||T2|| : 4.4839 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 | | 0.965774 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.092688 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.101541 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.074218 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.048964 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.062648 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.053097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0491 % Double Excitation Contribution : 3.9509 % ||T1||/||T2|| : 4.9306 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 | | 0.967532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.093699 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.070102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6744 % Double Excitation Contribution : 5.3256 % ||T1||/||T2|| : 4.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.908547 | | 2 1 | 3 4 | 96 | | 0.273303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.046885 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.072108 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.072803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046155 ******************************************************************************* -------------------------- 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 0.2299550835 6.2573961278 2 0.3963451488 10.7851001243 3 0.4956166771 13.4864158207 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.853640611854743 @@ 2 2 -119.687250546519977 @@ 2 3 -119.587979018267475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3321 % Double Excitation Contribution (+/-): 0.0655 % / 0.6024 % ||T1||/||T2|| : 12.1948 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 | | 0.938170 | | 2 1 | 2 5 | 126 | | -0.232662 | | 2 1 | 3 5 | 127 | | -0.233414 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025903 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036102 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021858 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018487 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.022638 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2480 % Double Excitation Contribution (+/-): 0.0735 % / 0.6785 % ||T1||/||T2|| : 11.4884 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 | | 0.278178 | | 2 1 | 2 5 | 126 | | 0.902695 | | 2 1 | 3 5 | 127 | | 0.213538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.034738 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030852 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.023637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4247 % / 1.3884 % ||T1||/||T2|| : 7.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.867834 | | 2 1 | 3 4 | 96 | | 0.280334 | | 2 1 | 3 5 | 127 | | 0.355737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.034746 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.034889 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.027017 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.032135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026930 ******************************************************************************* -------------------------- 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 0.2588551037 7.0438056805 2 0.4558290569 12.4037396007 3 0.5006037430 13.6221207882 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.824740591678591 @@ 3 2 -119.627766638466980 @@ 3 3 -119.582991952325045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2618 % Double Excitation Contribution : 4.7382 % ||T1||/||T2|| : 4.4839 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 | | 0.965774 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.092688 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.101541 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.074218 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.048964 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.062648 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.053097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0491 % Double Excitation Contribution : 3.9509 % ||T1||/||T2|| : 4.9306 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 | | 0.967532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.093699 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.070102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6744 % Double Excitation Contribution : 5.3256 % ||T1||/||T2|| : 4.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.908547 | | 3 1 | 3 4 | 96 | | 0.273303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.046885 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.072108 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.072803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046155 ******************************************************************************* -------------------------- 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 0.2299550835 6.2573961278 2 0.3963451488 10.7851001243 3 0.4956166771 13.4864158207 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.853640611854743 @@ 3 2 -119.687250546520104 @@ 3 3 -119.587979018267475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3321 % Double Excitation Contribution (+/-): 0.0655 % / 0.6024 % ||T1||/||T2|| : 12.1948 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 | | 0.938170 | | 3 1 | 2 5 | 126 | | -0.232662 | | 3 1 | 3 5 | 127 | | -0.233414 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025903 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036102 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021858 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018487 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.022638 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2480 % Double Excitation Contribution (+/-): 0.0735 % / 0.6785 % ||T1||/||T2|| : 11.4884 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 | | 0.278178 | | 3 1 | 2 5 | 126 | | 0.902695 | | 3 1 | 3 5 | 127 | | 0.213538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.034738 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030852 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.023637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1869 % Double Excitation Contribution (+/-): 0.4247 % / 1.3884 % ||T1||/||T2|| : 7.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.867834 | | 3 1 | 3 4 | 96 | | 0.280334 | | 3 1 | 3 5 | 127 | | 0.355737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.034746 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.034889 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.027017 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.032135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026930 ******************************************************************************* -------------------------- 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 0.4604713852 12.5300637794 2 0.6939005719 18.8819950661 3 0.7174328348 19.5223405117 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.623124310176053 @@ 4 2 -119.389695123417454 @@ 4 3 -119.366162860573382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0409 % Double Excitation Contribution : 6.9591 % ||T1||/||T2|| : 3.6565 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 | | 0.960998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.102303 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.068827 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.063411 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.068827 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.063411 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.075225 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.076203 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.069851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9861 % Double Excitation Contribution : 93.0139 % ||T1||/||T2|| : 0.2741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.212183 | | 4 1 | 1 5 | 65 | | -0.137105 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.732734 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.285535 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.253471 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.285535 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.253471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.052862 Printed all double excitations greater than 0.192887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4341 % Double Excitation Contribution : 9.5659 % ||T1||/||T2|| : 3.0747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.938984 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.155947 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.077105 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.077105 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.066942 | | 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.068469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.190194 Printed all double excitations greater than 0.061857 ******************************************************************************* -------------------------- 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 0.4515836460 12.2882160936 2 0.6741757041 18.3452541093 3 0.7159212499 19.4812081950 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.632012049365485 @@ 4 2 -119.409419991241677 @@ 4 3 -119.367674445444422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.0718 % / 0.7558 % ||T1||/||T2|| : 10.9469 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 | | 0.989458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032549 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038075 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.027203 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.019375 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.022257 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.023327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2522 % Double Excitation Contribution (+/-): 0.1742 % / 98.5736 % ||T1||/||T2|| : 0.1126 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 | | -0.073775 | | 3 2 | 1 1 | 81 | | 0.073775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.750337 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.321165 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.272069 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.321165 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.272069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.022380 Printed all double excitations greater than 0.198744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8251 % Double Excitation Contribution (+/-): 0.5019 % / 1.6730 % ||T1||/||T2|| : 6.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.977067 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.034827 | | 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.035811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197813 Printed all double excitations greater than 0.029495 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 : -120.0835956953412591 Iter. 1: Coupled cluster CC3 energy : -120.0922344348756639 Iter. 2: Coupled cluster CC3 energy : -120.0922638201206070 Iter. 3: Coupled cluster CC3 energy : -120.0924406871752410 Iter. 4: Coupled cluster CC3 energy : -120.0924725171369118 Iter. 5: Coupled cluster CC3 energy : -120.0924649937551436 Iter. 6: Coupled cluster CC3 energy : -120.0924640491420234 Iter. 7: Coupled cluster CC3 energy : -120.0924649307116852 Iter. 8: Coupled cluster CC3 energy : -120.0924648776639145 Iter. 9: Coupled cluster CC3 energy : -120.0924648668404160 Iter. 10: Coupled cluster CC3 energy : -120.0924648672358188 CC3 energy converged to within 0.10D-07 is -120.092464867236 Final 2-norm of the CC vector function: 3.50290176D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.6433042915 Total RSTAR energy: -120.0835956953 Total CC3 energy: -120.0924648672 +--------------------------------------------+ ! 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= 0.475882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2458793643 6.6907178513 2 0.3280797764 8.9275048483 3 0.4686713899 12.7531972593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.846585502933522 @@ 1 2 -119.764385090791478 @@ 1 3 -119.623793477316411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7911 % Double Excitation Contribution : 4.2089 % ||T1||/||T2|| : 4.7706 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 | | 0.962727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.047129 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.078184 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.082476 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077115 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048976 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.044762 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6375 % Double Excitation Contribution : 4.3625 % ||T1||/||T2|| : 4.6822 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 | | 0.967781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.079051 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114230 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.055054 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.076906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3605 % Double Excitation Contribution : 7.6395 % ||T1||/||T2|| : 3.4770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.905888 | | 1 1 | 5 4 | 170 | | -0.197272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.057471 | | 1 1 1 1 | 5 1 4 4 | 170 166 | 14531 | -0.076233 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | -0.101986 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.083902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.192209 Printed all double excitations greater than 0.055279 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= 0.468671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245877 6.690659 2 0.328077 8.927441 3 0.468686 12.753588 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.623779099554483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7911 % Double Excitation Contribution : 4.2089 % ||T1||/||T2|| : 4.7707 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 | | 0.962726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.047128 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.078184 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.082475 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077115 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048976 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.044762 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6375 % Double Excitation Contribution : 4.3625 % ||T1||/||T2|| : 4.6822 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 | | 0.967780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.079051 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114230 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.055054 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.076906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3672 % Double Excitation Contribution : 7.6328 % ||T1||/||T2|| : 3.4787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.905930 | | 1 1 | 5 4 | 170 | | -0.197272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.057417 | | 1 1 1 1 | 5 1 4 4 | 170 166 | 14531 | -0.076192 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | -0.101904 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.083864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.055255 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= 0.328077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245890 6.691001 2 0.328080 8.927524 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.764384385817593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8323 % Double Excitation Contribution : 4.1677 % ||T1||/||T2|| : 4.7952 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 | | 0.962939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046431 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077695 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.082046 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076780 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048754 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.044704 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6619 % Double Excitation Contribution : 4.3381 % ||T1||/||T2|| : 4.6959 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 | | 0.967906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.078790 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.113847 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.054987 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.076800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041656 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245897 6.691189 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -119.846568177991159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8526 % Double Excitation Contribution : 4.1474 % ||T1||/||T2|| : 4.8075 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 | | 0.963047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046083 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077450 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081844 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076618 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048645 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.044677 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195809 Printed all double excitations greater than 0.040730 -------------------------- 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= 0.448102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2316518749 6.3035681698 2 0.2983063895 8.1173297765 3 0.4461699899 12.1409030190 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.860812992374491 @@ 1 2 -119.794158477751751 @@ 1 3 -119.646294877302367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1471 % Double Excitation Contribution (+/-): 0.1126 % / 0.7403 % ||T1||/||T2|| : 10.7819 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 | | 0.961330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040161 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030162 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.023191 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2347 % Double Excitation Contribution (+/-): 0.0846 % / 0.6807 % ||T1||/||T2|| : 11.3872 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 | | 0.966885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040417 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026402 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.019807 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.031130 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.4616 % / 1.0730 % ||T1||/||T2|| : 8.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.653042 | | 1 1 | 3 5 | 223 | | 0.701259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035134 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.033859 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (+) 25591 | 0.026588 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | 0.029305 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.028078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 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= 0.446170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231650 6.303522 2 0.298305 8.117287 3 0.446166 12.140789 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.646299051702755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1471 % Double Excitation Contribution (+/-): 0.1126 % / 0.7403 % ||T1||/||T2|| : 10.7819 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 | | 0.961331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040162 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030162 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.023191 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2347 % Double Excitation Contribution (+/-): 0.0846 % / 0.6807 % ||T1||/||T2|| : 11.3872 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 | | 0.966886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040417 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026402 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.019807 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.031130 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.4616 % / 1.0730 % ||T1||/||T2|| : 8.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.653041 | | 1 1 | 3 5 | 223 | | 0.701260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035134 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.033859 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (+) 25591 | 0.026588 | | 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | 0.029305 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.028078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 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= 0.298305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231625 6.302829 2 0.298256 8.115949 Converged root to diff. 0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.794209224168810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1549 % Double Excitation Contribution (+/-): 0.1114 % / 0.7337 % ||T1||/||T2|| : 10.8319 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 | | 0.961390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039917 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030015 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.023135 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2406 % Double Excitation Contribution (+/-): 0.0833 % / 0.6761 % ||T1||/||T2|| : 11.4317 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 | | 0.966885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040205 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026322 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.019747 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.031090 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017429 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231614 6.302550 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -119.860850417568955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.1109 % / 0.7314 % ||T1||/||T2|| : 10.8502 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 | | 0.961416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039835 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029963 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.023115 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 ******************************************************************************* -------------------------- 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= 0.500604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2581777316 7.0253734494 2 0.4548534105 12.3771909130 3 0.4935407969 13.4299282487 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.834287135623015 @@ 2 2 -119.637611456710047 @@ 2 3 -119.598924070301607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4374 % Double Excitation Contribution : 5.5626 % ||T1||/||T2|| : 4.1203 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 | | 0.961318 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103495 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109830 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079576 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052735 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.065069 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194358 Printed all double excitations greater than 0.047170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3611 % Double Excitation Contribution : 4.6389 % ||T1||/||T2|| : 4.5340 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 | | 0.963676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101830 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2375 % Double Excitation Contribution : 7.7625 % ||T1||/||T2|| : 3.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.902995 | | 2 1 | 3 4 | 96 | | 0.266595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.060139 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.105993 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.093169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192081 Printed all double excitations greater than 0.055722 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= 0.493541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258176 7.025331 2 0.454853 12.377187 3 0.493555 13.430304 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -119.598910274782739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4374 % Double Excitation Contribution : 5.5626 % ||T1||/||T2|| : 4.1203 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 | | 0.961317 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103495 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109830 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079575 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052735 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.065069 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194358 Printed all double excitations greater than 0.047170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3611 % Double Excitation Contribution : 4.6389 % ||T1||/||T2|| : 4.5340 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 | | 0.963675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101830 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2438 % Double Excitation Contribution : 7.7562 % ||T1||/||T2|| : 3.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.903031 | | 2 1 | 3 4 | 96 | | 0.266590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.060104 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.105916 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.093131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055700 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= 0.454853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258174 7.025272 2 0.454858 12.377310 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.637607095021110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4509 % Double Excitation Contribution : 5.5491 % ||T1||/||T2|| : 4.1256 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 | | 0.961391 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103308 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109688 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079483 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052692 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.065047 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194372 Printed all double excitations greater than 0.047113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3716 % Double Excitation Contribution : 4.6284 % ||T1||/||T2|| : 4.5393 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 | | 0.963726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101712 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043028 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258166 7.025045 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.834299202065594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5040 % Double Excitation Contribution : 5.4960 % ||T1||/||T2|| : 4.1467 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 | | 0.961683 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.102583 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109128 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079126 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052505 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.064958 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194426 Printed all double excitations greater than 0.046887 ******************************************************************************* -------------------------- 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= 0.495617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2304868614 6.2718665415 2 0.3965018585 10.7893644112 3 0.4893235704 13.3151716776 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.861978005813143 @@ 2 2 -119.695963008752372 @@ 2 3 -119.603141296818308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2052 % Double Excitation Contribution (+/-): 0.0854 % / 0.7094 % ||T1||/||T2|| : 11.1722 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 | | 0.937804 | | 2 1 | 2 5 | 126 | | -0.230929 | | 2 1 | 3 5 | 127 | | -0.233951 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028588 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.039234 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023538 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019668 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023640 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.0960 % / 0.8177 % ||T1||/||T2|| : 10.4137 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 | | 0.275784 | | 2 1 | 2 5 | 126 | | 0.902286 | | 2 1 | 3 5 | 127 | | 0.213210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039358 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033158 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025502 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.019507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1714 % Double Excitation Contribution (+/-): 0.7180 % / 2.1106 % ||T1||/||T2|| : 5.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.896944 | | 2 1 | 3 4 | 96 | | 0.283028 | | 2 1 | 3 5 | 127 | | 0.262706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.052857 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.046306 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.042235 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.036428 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.040849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033637 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= 0.489324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230482 6.271728 2 0.396498 10.789259 3 0.489334 13.315469 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -119.603130381827128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2052 % Double Excitation Contribution (+/-): 0.0854 % / 0.7094 % ||T1||/||T2|| : 11.1721 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 | | 0.937808 | | 2 1 | 2 5 | 126 | | -0.230919 | | 2 1 | 3 5 | 127 | | -0.233948 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028588 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.039234 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023539 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019668 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023640 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.0960 % / 0.8177 % ||T1||/||T2|| : 10.4138 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 | | 0.275766 | | 2 1 | 2 5 | 126 | | 0.902290 | | 2 1 | 3 5 | 127 | | 0.213216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039358 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033159 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025501 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.019506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1735 % Double Excitation Contribution (+/-): 0.7173 % / 2.1091 % ||T1||/||T2|| : 5.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.896963 | | 2 1 | 3 4 | 96 | | 0.283018 | | 2 1 | 3 5 | 127 | | 0.262691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.052823 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.046287 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.042204 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.036411 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.040841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033624 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= 0.396498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230458 6.271086 2 0.396496 10.789218 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.695968380283219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2097 % Double Excitation Contribution (+/-): 0.0846 % / 0.7057 % ||T1||/||T2|| : 11.2041 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 | | 0.937852 | | 2 1 | 2 5 | 126 | | -0.230917 | | 2 1 | 3 5 | 127 | | -0.233874 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028490 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.039122 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023475 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019637 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023620 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0918 % Double Excitation Contribution (+/-): 0.0951 % / 0.8131 % ||T1||/||T2|| : 10.4456 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 | | 0.275719 | | 2 1 | 2 5 | 126 | | 0.902350 | | 2 1 | 3 5 | 127 | | 0.213214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039228 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033087 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025448 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.019375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019060 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230418 6.270005 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.862046400977519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2164 % Double Excitation Contribution (+/-): 0.0834 % / 0.7002 % ||T1||/||T2|| : 11.2523 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 | | 0.937935 | | 2 1 | 2 5 | 126 | | -0.230867 | | 2 1 | 3 5 | 127 | | -0.233744 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028344 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038946 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023383 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019591 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023585 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017704 ******************************************************************************* -------------------------- 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= 0.500604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2581777316 7.0253734494 2 0.4548534105 12.3771909130 3 0.4935407969 13.4299282487 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.834287135623043 @@ 3 2 -119.637611456710644 @@ 3 3 -119.598924070301635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4374 % Double Excitation Contribution : 5.5626 % ||T1||/||T2|| : 4.1203 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 | | 0.961318 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103495 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109830 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079576 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052735 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.065069 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194358 Printed all double excitations greater than 0.047170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3611 % Double Excitation Contribution : 4.6389 % ||T1||/||T2|| : 4.5340 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 | | 0.963676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101830 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2375 % Double Excitation Contribution : 7.7625 % ||T1||/||T2|| : 3.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.902995 | | 3 1 | 3 4 | 96 | | 0.266595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.060139 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.105993 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.093169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192081 Printed all double excitations greater than 0.055722 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= 0.493541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258176 7.025331 2 0.454853 12.377187 3 0.493555 13.430304 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -119.598910274782810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4374 % Double Excitation Contribution : 5.5626 % ||T1||/||T2|| : 4.1203 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 | | 0.961317 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103495 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109830 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079575 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052735 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.065069 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194358 Printed all double excitations greater than 0.047170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3611 % Double Excitation Contribution : 4.6389 % ||T1||/||T2|| : 4.5340 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 | | 0.963675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101830 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2438 % Double Excitation Contribution : 7.7562 % ||T1||/||T2|| : 3.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.903031 | | 3 1 | 3 4 | 96 | | 0.266590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.060104 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.105916 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.093131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055700 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= 0.454853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258174 7.025272 2 0.454858 12.377310 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.637607095021693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4509 % Double Excitation Contribution : 5.5491 % ||T1||/||T2|| : 4.1256 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 | | 0.961391 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103308 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109688 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079483 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052692 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.065047 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194372 Printed all double excitations greater than 0.047113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3716 % Double Excitation Contribution : 4.6284 % ||T1||/||T2|| : 4.5393 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 | | 0.963726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101712 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043028 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258166 7.025045 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.834299202065637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5040 % Double Excitation Contribution : 5.4960 % ||T1||/||T2|| : 4.1467 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 | | 0.961683 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.102583 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109128 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079126 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052505 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.064958 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194426 Printed all double excitations greater than 0.046887 ******************************************************************************* -------------------------- 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= 0.495617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2304868614 6.2718665415 2 0.3965018585 10.7893644111 3 0.4893235704 13.3151716776 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.861978005813157 @@ 3 2 -119.695963008752642 @@ 3 3 -119.603141296818137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2052 % Double Excitation Contribution (+/-): 0.0854 % / 0.7094 % ||T1||/||T2|| : 11.1722 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 | | 0.937804 | | 3 1 | 2 5 | 126 | | -0.230929 | | 3 1 | 3 5 | 127 | | -0.233951 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028588 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.039234 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023538 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019668 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023640 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.0960 % / 0.8177 % ||T1||/||T2|| : 10.4137 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 | | 0.275784 | | 3 1 | 2 5 | 126 | | 0.902286 | | 3 1 | 3 5 | 127 | | 0.213210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039358 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033158 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025502 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.019507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1714 % Double Excitation Contribution (+/-): 0.7180 % / 2.1106 % ||T1||/||T2|| : 5.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.896944 | | 3 1 | 3 4 | 96 | | 0.283028 | | 3 1 | 3 5 | 127 | | 0.262706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.052857 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.046306 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.042235 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.036428 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.040849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033637 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= 0.489324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230482 6.271728 2 0.396498 10.789259 3 0.489334 13.315469 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -119.603130381827697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2052 % Double Excitation Contribution (+/-): 0.0854 % / 0.7094 % ||T1||/||T2|| : 11.1721 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 | | 0.937808 | | 3 1 | 2 5 | 126 | | -0.230919 | | 3 1 | 3 5 | 127 | | -0.233948 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028588 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.039234 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023539 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019668 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023640 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.0960 % / 0.8177 % ||T1||/||T2|| : 10.4138 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 | | 0.275766 | | 3 1 | 2 5 | 126 | | 0.902290 | | 3 1 | 3 5 | 127 | | 0.213216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039358 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033159 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025501 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.019506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1735 % Double Excitation Contribution (+/-): 0.7173 % / 2.1091 % ||T1||/||T2|| : 5.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.896963 | | 3 1 | 3 4 | 96 | | 0.283018 | | 3 1 | 3 5 | 127 | | 0.262691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.052823 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.046287 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.042204 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.036411 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.040841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033624 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= 0.396498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230458 6.271086 2 0.396496 10.789218 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.695968380283489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2097 % Double Excitation Contribution (+/-): 0.0846 % / 0.7057 % ||T1||/||T2|| : 11.2041 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 | | 0.937852 | | 3 1 | 2 5 | 126 | | -0.230917 | | 3 1 | 3 5 | 127 | | -0.233874 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028490 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.039122 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023475 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019637 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023620 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0918 % Double Excitation Contribution (+/-): 0.0951 % / 0.8131 % ||T1||/||T2|| : 10.4456 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 | | 0.275719 | | 3 1 | 2 5 | 126 | | 0.902350 | | 3 1 | 3 5 | 127 | | 0.213214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039228 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033087 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025448 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.019375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019060 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230418 6.270005 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.862046400977533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2164 % Double Excitation Contribution (+/-): 0.0834 % / 0.7002 % ||T1||/||T2|| : 11.2523 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 | | 0.937935 | | 3 1 | 2 5 | 126 | | -0.230867 | | 3 1 | 3 5 | 127 | | -0.233744 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028344 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038946 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023383 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019591 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023585 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017704 ******************************************************************************* -------------------------- 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= 0.717433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4582474491 12.4695474015 2 0.6378635089 17.3571490134 3 0.7082781189 19.2732280203 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.634217418107383 @@ 4 2 -119.454601358365395 @@ 4 3 -119.384186748356370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6777 % Double Excitation Contribution : 9.3223 % ||T1||/||T2|| : 3.1188 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 | | 0.948565 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137164 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.083173 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.079291 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.083173 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.079291 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079545 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079441 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.071507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190450 Printed all double excitations greater than 0.061065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1414 % Double Excitation Contribution : 95.8586 % ||T1||/||T2|| : 0.2079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.087579 | | 4 1 | 1 5 | 65 | | -0.174080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.761495 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.248248 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.258408 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.248248 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.258408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.040701 Printed all double excitations greater than 0.195815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1552 % Double Excitation Contribution : 10.8448 % ||T1||/||T2|| : 2.8672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.932962 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.094702 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.098642 | | 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.086862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.188844 Printed all double excitations greater than 0.065863 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= 0.708278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458252 12.469666 2 0.638052 17.362287 3 0.708304 19.273925 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -119.384161123072275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6842 % Double Excitation Contribution : 9.3158 % ||T1||/||T2|| : 3.1200 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 | | 0.948600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137013 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.083130 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.079244 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.083130 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.079244 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079574 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079457 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.071525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190457 Printed all double excitations greater than 0.061043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1394 % Double Excitation Contribution : 95.8606 % ||T1||/||T2|| : 0.2078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.087672 | | 4 1 | 1 5 | 65 | | -0.173955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.761394 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.248462 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.258503 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.248462 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.258503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.040691 Printed all double excitations greater than 0.195817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1731 % Double Excitation Contribution : 10.8269 % ||T1||/||T2|| : 2.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.933057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.094679 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.098491 | | 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.086803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.188863 Printed all double excitations greater than 0.065809 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= 0.638052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458293 12.470777 2 0.639443 17.400142 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= 0.639443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458292 12.470760 2 0.639417 17.399418 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -119.453048010646313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7523 % Double Excitation Contribution : 9.2477 % ||T1||/||T2|| : 3.1327 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 | | 0.948960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.135901 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.082798 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.078854 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.082798 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.078854 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079483 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079379 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.071485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190528 Printed all double excitations greater than 0.060820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1273 % Double Excitation Contribution : 95.8727 % ||T1||/||T2|| : 0.2075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.088355 | | 4 1 | 1 5 | 65 | | -0.173095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.760616 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.250208 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.259029 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.250208 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.259029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.040632 Printed all double excitations greater than 0.195829 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458388 12.473371 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -119.634076900320807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9055 % Double Excitation Contribution : 9.0945 % ||T1||/||T2|| : 3.1616 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 | | 0.949768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.133412 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081986 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.077939 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081986 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.077939 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079298 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079230 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.071438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190689 Printed all double excitations greater than 0.060314 ******************************************************************************* -------------------------- 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= 0.715921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4518224683 12.2947147804 2 0.6167008391 16.7812834764 3 0.7058776024 19.2079066440 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.640642398906536 @@ 4 2 -119.475764028099050 @@ 4 3 -119.386587264839349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9979 % Double Excitation Contribution (+/-): 0.0936 % / 0.9085 % ||T1||/||T2|| : 9.9394 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 | | 0.988572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036469 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041493 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029367 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.020810 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023197 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8084 % Double Excitation Contribution (+/-): 0.2615 % / 98.9301 % ||T1||/||T2|| : 0.0903 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 | | -0.059536 | | 3 2 | 1 1 | 81 | | 0.059536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.770697 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.281973 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.276504 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.281973 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.276504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.017982 Printed all double excitations greater than 0.199190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8920 % Double Excitation Contribution (+/-): 0.7908 % / 3.3172 % ||T1||/||T2|| : 4.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.967595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.052360 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.052360 | | 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.050016 | | 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.044625 | | 4 1 1 1 | 9 44 1 3 | 9 154 | (+) 72811 | -0.043446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040536 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= 0.705878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451814 12.294474 2 0.616907 16.786901 3 0.705920 19.209053 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -119.386545131753707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9979 % Double Excitation Contribution (+/-): 0.0936 % / 0.9085 % ||T1||/||T2|| : 9.9394 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 | | 0.988572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036469 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041492 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029368 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.020811 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023197 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8100 % Double Excitation Contribution (+/-): 0.2616 % / 98.9284 % ||T1||/||T2|| : 0.0904 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 | | -0.059592 | | 3 2 | 1 1 | 81 | | 0.059592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.770542 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.282186 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.276577 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.282186 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.276577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.018000 Printed all double excitations greater than 0.199188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9049 % Double Excitation Contribution (+/-): 0.7890 % / 3.3061 % ||T1||/||T2|| : 4.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.967654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.052129 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.052129 | | 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.049921 | | 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.044590 | | 4 1 1 1 | 9 44 1 3 | 9 154 | (+) 72811 | -0.043334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040473 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= 0.616907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451795 12.293961 2 0.618649 16.834295 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= 0.618649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451796 12.293999 2 0.618617 16.833415 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -119.473848216699494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0038 % Double Excitation Contribution (+/-): 0.0928 % / 0.9035 % ||T1||/||T2|| : 9.9689 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 | | 0.988604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036333 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041367 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029294 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.020774 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023176 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8230 % Double Excitation Contribution (+/-): 0.2599 % / 98.9172 % ||T1||/||T2|| : 0.0911 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 | | -0.060043 | | 3 2 | 1 1 | 81 | | 0.060043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.769159 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.284147 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.277064 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.284147 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.277064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.018144 Printed all double excitations greater than 0.199175 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451759 12.292977 Converged root to diff. 0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -119.640706258049391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0127 % Double Excitation Contribution (+/-): 0.0915 % / 0.8958 % ||T1||/||T2|| : 10.0144 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 | | 0.988652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036124 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041185 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029180 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.020717 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023146 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019872 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -119.6433042915 Total MP2 energy: -120.0735898796 Total CC2 energy: -120.0754436540 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2464776 | 6.70700 | 54095.577 | 97.58 | | ^1A1 | 2 | 0.3315025 | 9.02064 | 72756.397 | 97.70 | | ^1A1 | 3 | 0.4624260 | 12.58325 | 101490.785 | 94.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2306297 | 6.27575 | 50617.373 | 99.48 | | ^3A1 | 2 | 0.2973945 | 8.09252 | 65270.550 | 99.57 | | ^3A1 | 3 | 0.4433825 | 12.06505 | 97311.204 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2604265 | 7.08656 | 57157.003 | 96.81 | | ^1B1 | 2 | 0.4577229 | 12.45527 | 100458.556 | 97.53 | | ^1B1 | 3 | 0.4887491 | 13.29954 | 107268.031 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2300838 | 6.26090 | 50497.546 | 99.57 | | ^3B1 | 2 | 0.3967077 | 10.79497 | 87067.274 | 99.53 | | ^3B1 | 3 | 0.4860463 | 13.22599 | 106674.838 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2604265 | 7.08656 | 57157.003 | 96.81 | | ^1B2 | 2 | 0.4577229 | 12.45527 | 100458.556 | 97.53 | | ^1B2 | 3 | 0.4887491 | 13.29954 | 107268.031 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2300838 | 6.26090 | 50497.546 | 99.57 | | ^3B2 | 2 | 0.3967077 | 10.79497 | 87067.274 | 99.53 | | ^3B2 | 3 | 0.4860463 | 13.22599 | 106674.838 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4662555 | 12.68746 | 102331.244 | 96.55 | | ^1A2 | 2 | 0.7074455 | 19.25057 | 155266.335 | 94.61 | | ^1A2 | 3 | 0.9141457 | 24.87517 | 200631.781 | 1.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4534641 | 12.33938 | 99523.857 | 99.54 | | ^3A2 | 2 | 0.7082195 | 19.27163 | 155436.218 | 98.07 | | ^3A2 | 3 | 0.9125802 | 24.83257 | 200288.201 | 1.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.8289660676 2 ^1A1 -119.7439411147 3 ^1A1 -119.6130176075 1 ^3A1 -119.8448139291 2 ^3A1 -119.7780491420 3 ^3A1 -119.6320611821 1 ^1B1 -119.8150171832 2 ^1B1 -119.6177207881 3 ^1B1 -119.5866945394 1 ^3B1 -119.8453599015 2 ^3B1 -119.6787359619 3 ^3B1 -119.5893973266 1 ^1B2 -119.8150171832 2 ^1B2 -119.6177207881 3 ^1B2 -119.5866945394 1 ^3B2 -119.8453599015 2 ^3B2 -119.6787359619 3 ^3B2 -119.5893973266 1 ^1A2 -119.6091881962 2 ^1A2 -119.3679981735 3 ^1A2 -119.1612979873 1 ^3A2 -119.6219795930 2 ^3A2 -119.3672241275 3 ^3A2 -119.1628634550 Total SCF energy: -119.6433042915 Total RSTAR energy: -120.0754436540 Total CCSD energy: -120.0835956953 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2466426 | 6.71149 | 54131.790 | 96.55 | | ^1A1 | 2 | 0.3292056 | 8.95814 | 72252.285 | 96.17 | | ^1A1 | 3 | 0.4758822 | 12.94941 | 104444.078 | 94.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2314492 | 6.29805 | 50797.238 | 99.30 | | ^3A1 | 2 | 0.2976046 | 8.09823 | 65316.666 | 99.35 | | ^3A1 | 3 | 0.4481018 | 12.19347 | 98346.974 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2588551 | 7.04381 | 56812.128 | 95.26 | | ^1B1 | 2 | 0.4558291 | 12.40374 | 100042.913 | 96.05 | | ^1B1 | 3 | 0.5006037 | 13.62212 | 109869.821 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2299551 | 6.25740 | 50469.307 | 99.33 | | ^3B1 | 2 | 0.3963451 | 10.78510 | 86987.705 | 99.25 | | ^3B1 | 3 | 0.4956167 | 13.48642 | 108775.286 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2588551 | 7.04381 | 56812.128 | 95.26 | | ^1B2 | 2 | 0.4558291 | 12.40374 | 100042.913 | 96.05 | | ^1B2 | 3 | 0.5006037 | 13.62212 | 109869.821 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2299551 | 6.25740 | 50469.307 | 99.33 | | ^3B2 | 2 | 0.3963451 | 10.78510 | 86987.705 | 99.25 | | ^3B2 | 3 | 0.4956167 | 13.48642 | 108775.286 | 98.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4604714 | 12.53006 | 101061.787 | 93.04 | | ^1A2 | 2 | 0.6939006 | 18.88200 | 152293.571 | 6.99 | | ^1A2 | 3 | 0.7174328 | 19.52234 | 157458.305 | 90.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4515836 | 12.28822 | 99111.153 | 99.17 | | ^3A2 | 2 | 0.6741757 | 18.34525 | 147964.463 | 1.25 | | ^3A2 | 3 | 0.7159212 | 19.48121 | 157126.551 | 97.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.8369531079 2 ^1A1 -119.7543900605 3 ^1A1 -119.6077134548 1 ^3A1 -119.8521464462 2 ^3A1 -119.7859910665 3 ^3A1 -119.6354939078 1 ^1B1 -119.8247405917 2 ^1B1 -119.6277666385 3 ^1B1 -119.5829919523 1 ^3B1 -119.8536406119 2 ^3B1 -119.6872505465 3 ^3B1 -119.5879790183 1 ^1B2 -119.8247405917 2 ^1B2 -119.6277666385 3 ^1B2 -119.5829919523 1 ^3B2 -119.8536406119 2 ^3B2 -119.6872505465 3 ^3B2 -119.5879790183 1 ^1A2 -119.6231243102 2 ^1A2 -119.3896951234 3 ^1A2 -119.3661628606 1 ^3A2 -119.6320120494 2 ^3A2 -119.4094199912 3 ^3A2 -119.3676744454 Total SCF energy: -119.6433042915 Total RSTAR energy: -120.0835956953 Total CC3 energy: -120.0924648672 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2458967 | 6.69119 | 53968.085 | 95.85 | | ^1A1 | 2 | 0.3280805 | 8.92752 | 72005.342 | 95.66 | | ^1A1 | 3 | 0.4686858 | 12.75359 | 102864.635 | 92.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2316144 | 6.30255 | 50833.495 | 99.16 | | ^3A1 | 2 | 0.2982556 | 8.11595 | 65459.547 | 99.24 | | ^3A1 | 3 | 0.4461658 | 12.14079 | 97922.077 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2581657 | 7.02505 | 56660.814 | 94.50 | | ^1B1 | 2 | 0.4548578 | 12.37731 | 99829.741 | 95.37 | | ^1B1 | 3 | 0.4935546 | 13.43030 | 108322.711 | 92.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2304185 | 6.27001 | 50571.007 | 99.22 | | ^3B1 | 2 | 0.3964965 | 10.78922 | 87020.920 | 99.09 | | ^3B1 | 3 | 0.4893345 | 13.31547 | 107396.505 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2581657 | 7.02505 | 56660.814 | 94.50 | | ^1B2 | 2 | 0.4548578 | 12.37731 | 99829.741 | 95.37 | | ^1B2 | 3 | 0.4935546 | 13.43030 | 108322.711 | 92.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2304185 | 6.27001 | 50571.007 | 99.22 | | ^3B2 | 2 | 0.3964965 | 10.78922 | 87020.920 | 99.09 | | ^3B2 | 3 | 0.4893345 | 13.31547 | 107396.505 | 97.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4583880 | 12.47337 | 100604.529 | 90.91 | | ^1A2 | 2 | 0.6394169 | 17.39942 | 140335.778 | 4.13 | | ^1A2 | 3 | 0.7083037 | 19.27393 | 155454.702 | 89.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4517586 | 12.29298 | 99149.553 | 99.01 | | ^3A2 | 2 | 0.6186167 | 16.83342 | 135770.660 | 0.82 | | ^3A2 | 3 | 0.7059197 | 19.20905 | 154931.472 | 95.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.8465681780 2 ^1A1 -119.7643843858 3 ^1A1 -119.6237790996 1 ^3A1 -119.8608504176 2 ^3A1 -119.7942092242 3 ^3A1 -119.6462990517 1 ^1B1 -119.8342992021 2 ^1B1 -119.6376070950 3 ^1B1 -119.5989102748 1 ^3B1 -119.8620464010 2 ^3B1 -119.6959683803 3 ^3B1 -119.6031303818 1 ^1B2 -119.8342992021 2 ^1B2 -119.6376070950 3 ^1B2 -119.5989102748 1 ^3B2 -119.8620464010 2 ^3B2 -119.6959683803 3 ^3B2 -119.6031303818 1 ^1A2 -119.6340769003 2 ^1A2 -119.4530480106 3 ^1A2 -119.3841611231 1 ^3A2 -119.6407062580 2 ^3A2 -119.4738482167 3 ^3A2 -119.3865451318 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 64002.549 16226.540 Date and time (Linux) : Wed Jan 22 14:09:54 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 46 minutes 50 seconds Total wall time used in DALTON: 4 hours 30 minutes 29 seconds Date and time (Linux) : Wed Jan 22 14:09:54 2020 Host name : nazare040.cluster