************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 13:24:35 2020 Host name : nazare073.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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 0.99058294 Isotope 1 5 : 0.00000000 0.00000000 -1.70941706 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7094170638 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.228987 0.000000 1.000000 0.000000 IC 14.228987 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35517.57 MHz ( 1.184739 cm-1) @ Nuclear repulsion energy : 16.666666666667 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 0.36816111 0.93577213 3.12139985 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.34 seconds Total CPU time used in HERMIT: 4.71 seconds Total wall time used in HERMIT: 1.21 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 -26.383992 -7.699447 -1.693588 -0.800667 -0.409118 -0.198288 Huckel EWMO eigenvalues for symmetry : 2 -0.757554 -0.282346 Huckel EWMO eigenvalues for symmetry : 3 -0.757554 -0.282346 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:24:36 2020 Host name : nazare073.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.13 seconds WALL time used in FORMSUP is 0.55 seconds @ 1 -124.005531403 1.72D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.993692 @ MULPOP B 0.51; F -0.51; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.128199839 4.67D-01 -1.23D-01 5 1 1 0 Virial theorem: -V/T = 2.007077 @ MULPOP B 0.30; F -0.30; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.139659904 2.06D-01 -1.15D-02 5 1 1 0 Virial theorem: -V/T = 2.000077 @ MULPOP B 0.33; F -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.142141370 5.69D-02 -2.48D-03 5 1 1 0 Virial theorem: -V/T = 2.002796 @ MULPOP B 0.31; F -0.31; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.142572332 1.85D-02 -4.31D-04 5 1 1 0 Virial theorem: -V/T = 2.002431 @ MULPOP B 0.32; F -0.32; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.142636081 3.90D-03 -6.37D-05 5 1 1 0 Virial theorem: -V/T = 2.002443 @ MULPOP B 0.32; F -0.32; ----------------------------------------------------------------------------- @ 7 -124.142638374 4.64D-04 -2.29D-06 5 1 1 0 Virial theorem: -V/T = 2.002457 @ MULPOP B 0.32; F -0.32; ----------------------------------------------------------------------------- @ 8 -124.142638417 6.45D-05 -4.22D-08 5 1 1 0 Virial theorem: -V/T = 2.002456 @ MULPOP B 0.32; F -0.32; ----------------------------------------------------------------------------- @ 9 -124.142638417 6.24D-06 -6.63D-10 5 1 1 0 Virial theorem: -V/T = 2.002456 @ MULPOP B 0.32; F -0.32; ----------------------------------------------------------------------------- @ 10 -124.142638417 1.13D-06 -5.51D-12 5 1 1 0 Virial theorem: -V/T = 2.002456 @ MULPOP B 0.32; F -0.32; ----------------------------------------------------------------------------- @ 11 -124.142638417 3.02D-07 -1.14D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.142638417365 3.02D-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 -26.33455146 -7.74790351 -1.61837382 -0.78402740 -0.42680354 0.11940351 0.14239744 0.35417165 0.36824242 0.44134295 0.49310695 0.63229713 0.76193050 1.06764286 1.08739195 1.14542950 1.17487879 1.28139351 1.51325457 1.83770850 1.84820136 2.18317929 2.30744942 2.39812530 2.59829434 2 B1 -0.68610927 0.05962826 0.21202671 0.43773446 0.65208071 0.73024008 1.12239409 1.20485526 1.41359722 1.52127322 2.16991258 2.43180559 2.50583617 3.35087995 3.84354333 3.91500404 4.04136858 4.15486125 4.60857346 4.99399304 5.31719533 3 B2 -0.68610927 0.05962826 0.21202671 0.43773446 0.65208071 0.73024008 1.12239409 1.20485526 1.41359722 1.52127322 2.16991258 2.43180559 2.50583617 3.35087995 3.84354333 3.91500404 4.04136858 4.15486125 4.60857346 4.99399304 5.31719533 4 A2 0.36824242 1.06764286 1.17487879 1.83770850 2.39812530 3.37322009 3.47268042 3.92648935 4.99060488 5.13312518 5.52186836 11.93836862 12.07280055 14.97061384 15.46638341 31.43471464 E(LUMO) : 0.05962826 au (symmetry 3) - E(HOMO) : -0.42680354 au (symmetry 1) ------------------------------------------ gap : 0.48643180 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.991 1.173 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.142638417365 @ Nuclear repulsion: 16.666666666667 @ Electronic energy: -140.809305084031 @ Final gradient norm: 0.000000302454 Date and time (Linux) : Wed Jan 22 13:24:38 2020 Host name : nazare073.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 0.0001 0.9995 -0.0087 0.0055 -0.0023 -0.1296 -0.0873 2 B :s 0.0003 -0.0029 0.1496 -0.4736 -0.8153 -0.7795 -0.6789 3 B :s -0.0001 -0.0081 0.0052 -0.0704 0.0612 -3.9998 -2.6364 4 B :s -0.0001 0.0132 -0.0536 0.1865 -0.1226 4.0525 3.5289 5 B :s -0.0000 0.0008 -0.0307 0.1447 -0.1506 7.6090 3.8300 6 B :pz 0.0002 0.0322 0.1470 -0.2988 0.5186 0.2618 -0.0832 7 B :pz -0.0002 -0.0185 -0.0030 -0.0207 -0.0135 0.2415 -0.6571 8 B :pz 0.0003 -0.0195 -0.0698 0.1836 -0.0454 -1.5815 3.1638 9 B :pz -0.0000 -0.0081 -0.0333 0.0841 -0.0834 0.6437 -1.6017 10 B :dxx -0.0000 0.0007 -0.0023 0.0049 -0.0046 0.1659 0.1133 11 B :dyy -0.0000 0.0007 -0.0023 0.0049 -0.0046 0.1659 0.1133 12 B :dzz -0.0000 0.0007 0.0060 -0.0038 0.0018 0.1807 0.1111 13 B :dxx 0.0000 -0.0028 -0.0029 -0.0093 0.0136 -1.3185 -0.9150 14 B :dyy 0.0000 -0.0028 -0.0029 -0.0093 0.0136 -1.3185 -0.9150 15 B :dzz -0.0002 -0.0043 0.0064 -0.0468 0.0391 -1.4551 -0.8658 16 B :dxx -0.0000 -0.0005 -0.0028 -0.0081 0.0127 -1.4134 -0.8275 17 B :dyy -0.0000 -0.0005 -0.0028 -0.0081 0.0127 -1.4134 -0.8275 18 B :dzz 0.0000 -0.0008 0.0009 -0.0011 0.0244 -1.6096 -0.7660 19 B :fxxz -0.0000 0.0008 -0.0006 0.0005 -0.0005 0.0041 -0.0155 20 B :fyyz -0.0000 0.0008 -0.0006 0.0005 -0.0005 0.0041 -0.0155 21 B :fzzz -0.0000 0.0006 0.0023 -0.0028 0.0006 0.0020 -0.0166 22 B :fxxz -0.0000 0.0006 0.0010 -0.0079 -0.0022 0.1304 -0.3085 23 B :fyyz -0.0000 0.0006 0.0010 -0.0079 -0.0022 0.1304 -0.3085 24 B :fzzz -0.0001 0.0003 0.0036 -0.0116 -0.0012 0.0904 -0.3018 25 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0008 0.0535 0.0383 26 B :g500 -0.0000 0.0002 -0.0001 0.0010 -0.0016 0.1071 0.0765 27 B :g500 0.0000 0.0003 -0.0002 0.0026 -0.0021 0.1164 0.0733 28 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0008 0.0535 0.0383 29 B :g500 0.0000 0.0003 -0.0002 0.0026 -0.0021 0.1164 0.0733 30 B :g500 0.0000 0.0001 0.0006 0.0013 -0.0011 0.0592 0.0349 31 F :s 1.0017 -0.0000 -0.0084 0.0001 0.0002 -0.0021 0.0074 32 F :s 0.0068 0.0012 0.9249 0.1998 0.0754 -0.1303 0.1514 33 F :s 0.0000 -0.0007 0.0058 0.0152 -0.0034 -0.0078 -0.0570 34 F :s -0.0023 0.0013 -0.0058 0.0013 0.0092 -0.1110 0.0516 35 F :s -0.0030 0.0037 -0.0234 0.0351 0.0300 0.6511 0.1969 36 F :pz -0.0047 -0.0015 -0.0679 0.8294 -0.2785 -0.0321 -0.0982 37 F :pz 0.0026 0.0018 -0.0014 0.0056 -0.0011 -0.0357 0.0693 38 F :pz 0.0019 -0.0063 -0.0026 -0.0507 0.0066 0.1919 -0.2817 39 F :pz 0.0011 -0.0007 0.0086 -0.0108 -0.0224 -0.4348 0.1805 46 F :dxx 0.0002 -0.0004 0.0039 0.0100 -0.0029 -0.0296 -0.0367 47 F :dyy 0.0002 -0.0004 0.0039 0.0100 -0.0029 -0.0296 -0.0367 48 F :dzz 0.0003 0.0010 0.0090 -0.0031 0.0006 0.0041 -0.0300 52 F :fxxz -0.0000 0.0007 0.0000 0.0044 -0.0007 -0.0227 0.0270 53 F :fyyz -0.0000 0.0007 0.0000 0.0044 -0.0007 -0.0227 0.0270 54 F :fzzz -0.0001 0.0004 -0.0012 0.0070 -0.0019 -0.0249 0.0271 Orbital 8 9 10 11 12 13 14 1 B :s 0.1107 -0.0000 -0.0856 0.3063 -0.0410 -0.0203 -0.0000 2 B :s 0.5509 0.0000 -0.0337 0.7675 -0.1279 -0.3486 -0.0000 3 B :s 3.7212 -0.0000 -3.4000 10.2994 -1.2141 -0.5897 -0.0000 4 B :s -6.4346 0.0000 9.9295 -15.0196 0.9000 3.5625 0.0000 5 B :s -3.7391 -0.0000 -0.0268 -10.0196 1.9556 -1.7382 -0.0000 6 B :pz 0.3506 -0.0000 0.5093 0.0947 -0.9336 -1.1392 -0.0000 7 B :pz -0.8415 0.0000 -0.9818 -0.1581 -2.5197 -1.2380 0.0000 8 B :pz 2.9173 0.0000 7.8144 1.7722 9.8493 7.1284 0.0000 9 B :pz -1.2174 0.0000 -1.1524 0.2001 -0.3769 -1.0544 0.0000 10 B :dxx -0.1320 -0.1312 0.1485 -0.4432 0.0005 0.1044 -0.3432 11 B :dyy -0.1320 0.1312 0.1485 -0.4432 0.0005 0.1044 0.3432 12 B :dzz -0.1802 -0.0000 0.0713 -0.4200 0.2109 -0.1894 -0.0000 13 B :dxx 1.1637 0.7519 -1.1947 3.4967 -0.0654 -0.7396 2.3894 14 B :dyy 1.1637 -0.7519 -1.1947 3.4967 -0.0654 -0.7396 -2.3894 15 B :dzz 1.2225 0.0000 -0.5931 3.4769 -1.5178 1.2329 -0.0000 16 B :dxx 1.2576 -0.6628 -0.6549 2.7581 -0.6199 0.4322 -0.5716 17 B :dyy 1.2576 0.6628 -0.6549 2.7581 -0.6199 0.4322 0.5716 18 B :dzz 0.2275 0.0000 1.0074 3.7186 0.3108 -0.0418 0.0000 19 B :fxxz -0.0234 0.0008 -0.0045 0.0043 -0.0488 -0.0226 -0.0110 20 B :fyyz -0.0234 -0.0008 -0.0045 0.0043 -0.0488 -0.0226 0.0110 21 B :fzzz -0.0311 0.0000 -0.0028 0.0074 -0.0641 -0.0103 0.0000 22 B :fxxz -0.3255 -0.0091 -0.5386 -0.1011 -1.0787 -0.6139 0.1147 23 B :fyyz -0.3255 0.0091 -0.5386 -0.1011 -1.0787 -0.6139 -0.1147 24 B :fzzz -0.4728 0.0000 -0.2674 0.0118 -1.1782 -0.4599 0.0000 25 B :g500 -0.0419 -0.0630 0.0495 -0.1461 -0.0093 0.0489 -0.1813 26 B :g500 -0.0838 0.0000 0.0990 -0.2922 -0.0186 0.0978 0.0000 27 B :g500 -0.0978 -0.0629 0.0616 -0.2843 0.0900 -0.0502 -0.1806 28 B :g500 -0.0419 0.0630 0.0495 -0.1461 -0.0093 0.0489 0.1813 29 B :g500 -0.0978 0.0629 0.0616 -0.2843 0.0900 -0.0502 0.1806 30 B :g500 -0.0681 -0.0000 0.0356 -0.1287 0.0866 -0.0852 -0.0000 31 F :s 0.0144 -0.0000 -0.0231 -0.0220 -0.0207 0.0307 -0.0000 32 F :s -0.0256 -0.0000 -0.3978 -0.1422 -0.0475 0.1048 -0.0000 33 F :s -0.1685 0.0000 0.2975 0.2712 0.2567 -0.2915 0.0000 34 F :s -0.1585 -0.0000 0.7497 0.4132 0.3534 0.1959 -0.0000 35 F :s 2.4851 -0.0000 -7.6225 -4.0594 -1.6998 -0.9556 -0.0000 36 F :pz 0.3093 0.0000 0.2091 -0.0963 0.0125 -0.5051 0.0000 37 F :pz 0.1691 -0.0000 -0.0024 -0.0715 -0.0084 0.3430 -0.0000 38 F :pz -0.6460 0.0000 -0.1088 0.2484 0.2910 -1.6844 0.0000 39 F :pz -0.4881 -0.0000 2.8559 0.6619 -1.3665 2.4104 0.0000 40 F :dxx -0.0054 -0.0007 0.0060 0.0081 0.0098 -0.0108 0.0018 41 F :dyy -0.0054 0.0007 0.0060 0.0081 0.0098 -0.0108 -0.0018 42 F :dzz -0.0061 -0.0000 0.0091 0.0069 0.0024 -0.0102 0.0000 43 F :dxx -0.0128 -0.0017 0.0228 0.0212 0.0192 -0.0169 0.0045 44 F :dyy -0.0128 0.0017 0.0228 0.0212 0.0192 -0.0169 -0.0045 45 F :dzz -0.0102 -0.0000 0.0232 0.0201 0.0181 -0.0259 -0.0000 46 F :dxx -0.1594 -0.0054 0.3915 0.2936 0.2153 -0.1215 0.0440 47 F :dyy -0.1594 0.0054 0.3915 0.2936 0.2153 -0.1215 -0.0440 48 F :dzz -0.0625 -0.0000 0.1846 0.1781 0.3148 -0.2902 0.0000 49 F :fxxz -0.0003 -0.0001 0.0062 0.0015 -0.0064 0.0104 -0.0011 50 F :fyyz -0.0003 0.0001 0.0062 0.0015 -0.0064 0.0104 0.0011 52 F :fxxz 0.0594 0.0013 0.0279 -0.0182 -0.0463 0.1802 0.0019 53 F :fyyz 0.0594 -0.0013 0.0279 -0.0182 -0.0463 0.1802 -0.0019 54 F :fzzz 0.0522 -0.0000 0.0432 -0.0103 -0.0459 0.1862 -0.0000 Orbital 15 1 B :s -0.4347 2 B :s -2.4865 3 B :s -14.1521 4 B :s 31.5589 5 B :s 4.4814 6 B :pz -0.2376 7 B :pz -0.5422 8 B :pz 7.5999 9 B :pz 0.0252 10 B :dxx 0.6188 11 B :dyy 0.6188 12 B :dzz 0.4154 13 B :dxx -4.9701 14 B :dyy -4.9701 15 B :dzz -3.6104 16 B :dxx -2.0692 17 B :dyy -2.0692 18 B :dzz -0.2439 21 B :fzzz 0.0159 22 B :fxxz -0.2723 23 B :fyyz -0.2723 24 B :fzzz 0.0606 25 B :g500 0.2077 26 B :g500 0.4154 27 B :g500 0.3256 28 B :g500 0.2077 29 B :g500 0.3256 30 B :g500 0.1446 31 F :s -0.1091 32 F :s -0.0885 33 F :s 1.4658 34 F :s 2.3088 35 F :s -17.7282 37 F :pz -0.2359 38 F :pz 0.9669 39 F :pz 3.9665 40 F :dxx 0.0422 41 F :dyy 0.0422 42 F :dzz 0.0444 43 F :dxx 0.1113 44 F :dyy 0.1113 45 F :dzz 0.0994 46 F :dxx 1.4803 47 F :dyy 1.4803 48 F :dzz 1.2160 52 F :fxxz -0.0872 53 F :fyyz -0.0872 54 F :fzzz -0.0716 55 F :g500 0.0141 56 F :g500 0.0281 57 F :g500 0.0311 58 F :g500 0.0141 59 F :g500 0.0311 60 F :g500 0.0175 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1733 -0.6420 -0.6062 -0.1393 1.3536 0.2086 0.0605 2 B :px -0.0026 -0.2005 0.9367 0.1138 2.4826 0.5571 -0.0046 3 B :px 0.0623 1.0395 -4.5539 -0.5348 -10.9584 -2.6922 0.0177 4 B :px 0.0243 -0.7687 1.8586 0.0126 1.1605 -0.2355 0.1239 5 B :dxz -0.0080 0.0134 0.0159 -0.3030 -0.0283 0.0865 0.6875 6 B :dxz -0.0244 -0.0666 -0.1110 1.7768 0.2415 -0.6191 -4.8401 7 B :dxz -0.0155 0.0296 0.0794 -1.6380 -0.0750 -0.9081 1.4000 8 B :fxxx -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030 9 B :fxyy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030 10 B :fxzz -0.0042 -0.0051 0.0237 0.0044 0.0541 0.0222 -0.0007 11 B :fxxx -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183 12 B :fxyy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183 13 B :fxzz -0.0111 -0.1051 0.4495 0.0283 1.1773 0.1208 0.0150 14 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624 15 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624 16 B :g500 -0.0011 0.0059 0.0094 -0.1474 -0.0141 0.0433 0.3682 17 F :px -0.9351 0.2516 0.0917 0.2675 0.0397 -0.3683 0.3427 18 F :px 0.0091 0.0279 -0.0040 -0.0018 -0.0416 0.8092 -0.2826 19 F :px -0.0094 -0.1352 0.0247 0.0423 0.2166 -3.7187 1.2671 20 F :px -0.0120 0.1447 0.0353 0.4130 -0.0695 2.8019 -0.9384 23 F :dxz 0.0157 0.0008 0.0215 0.0069 0.0151 -0.0606 0.0631 24 F :fxxx -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034 25 F :fxyy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034 26 F :fxzz -0.0007 0.0008 -0.0002 -0.0012 -0.0010 0.0156 -0.0034 27 F :fxxx 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159 28 F :fxyy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159 29 F :fxzz -0.0023 0.0145 -0.0043 -0.0021 -0.0223 0.3856 -0.1286 Orbital 8 9 10 11 1 B :px 0.0000 0.0429 1.1259 0.1811 2 B :px -0.0000 0.2717 -2.1049 0.0800 3 B :px 0.0000 -1.4278 10.0152 0.0038 4 B :px 0.0000 -0.0088 -1.2422 0.1773 5 B :dxz -0.0000 0.0013 0.0521 -0.7657 6 B :dxz -0.0000 0.0227 -0.2431 3.7897 7 B :dxz 0.0000 -0.7191 0.0883 0.2052 8 B :fxxx 0.0262 -0.0141 -0.0728 0.0123 9 B :fxyy -0.0785 -0.0141 -0.0728 0.0123 10 B :fxzz 0.0000 0.0763 -0.0756 -0.0438 11 B :fxxx -0.2175 0.3371 -1.4706 -0.0130 12 B :fxyy 0.6524 0.3371 -1.4706 -0.0130 13 B :fxzz -0.0000 -0.8547 -1.4986 0.5284 14 B :g500 -0.0016 0.0051 0.0205 -0.3517 15 B :g500 0.0048 0.0051 0.0205 -0.3517 16 B :g500 0.0000 -0.0442 0.0116 -0.3294 17 F :px 0.0000 0.1600 0.0771 -0.6118 18 F :px -0.0000 -0.3813 -0.1229 -1.3783 19 F :px 0.0000 1.6013 0.5180 5.9624 20 F :px -0.0000 0.7915 -0.2067 -1.8490 21 F :dxz 0.0000 0.0132 0.0038 -0.0005 22 F :dxz 0.0000 0.0006 -0.0013 0.1173 23 F :dxz -0.0000 -0.1890 -0.0428 1.1352 24 F :fxxx -0.0000 -0.0021 -0.0006 -0.0292 25 F :fxyy 0.0001 -0.0021 -0.0006 -0.0292 26 F :fxzz -0.0000 -0.0104 -0.0022 -0.0276 27 F :fxxx -0.0007 -0.1620 -0.0493 -0.6549 28 F :fxyy 0.0022 -0.1620 -0.0493 -0.6549 29 F :fxzz -0.0000 -0.1081 -0.0382 -0.6719 30 F :g500 -0.0001 0.0055 0.0019 -0.0208 31 F :g500 0.0002 0.0055 0.0019 -0.0208 32 F :g500 0.0000 0.0044 0.0016 -0.0211 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1733 -0.6420 -0.6062 -0.1393 1.3536 0.2086 0.0605 2 B :py -0.0026 -0.2005 0.9367 0.1138 2.4826 0.5571 -0.0046 3 B :py 0.0623 1.0395 -4.5539 -0.5348 -10.9584 -2.6922 0.0177 4 B :py 0.0243 -0.7687 1.8586 0.0126 1.1605 -0.2355 0.1239 5 B :dyz -0.0080 0.0134 0.0159 -0.3030 -0.0283 0.0865 0.6875 6 B :dyz -0.0244 -0.0666 -0.1110 1.7768 0.2415 -0.6191 -4.8401 7 B :dyz -0.0155 0.0296 0.0794 -1.6380 -0.0750 -0.9081 1.4000 8 B :fxxy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030 9 B :fyyy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030 10 B :fyzz -0.0042 -0.0051 0.0237 0.0044 0.0541 0.0222 -0.0007 11 B :fxxy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183 12 B :fyyy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183 13 B :fyzz -0.0111 -0.1051 0.4495 0.0283 1.1773 0.1208 0.0150 14 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624 15 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624 16 B :g500 -0.0011 0.0059 0.0094 -0.1474 -0.0141 0.0433 0.3682 17 F :py -0.9351 0.2516 0.0917 0.2675 0.0397 -0.3683 0.3427 18 F :py 0.0091 0.0279 -0.0040 -0.0018 -0.0416 0.8092 -0.2826 19 F :py -0.0094 -0.1352 0.0247 0.0423 0.2166 -3.7187 1.2671 20 F :py -0.0120 0.1447 0.0353 0.4130 -0.0695 2.8019 -0.9384 23 F :dyz 0.0157 0.0008 0.0215 0.0069 0.0151 -0.0606 0.0631 24 F :fxxy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034 25 F :fyyy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034 26 F :fyzz -0.0007 0.0008 -0.0002 -0.0012 -0.0010 0.0156 -0.0034 27 F :fxxy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159 28 F :fyyy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159 29 F :fyzz -0.0023 0.0145 -0.0043 -0.0021 -0.0223 0.3856 -0.1286 Orbital 8 9 10 11 1 B :py -0.0000 0.0429 1.1259 0.1811 2 B :py 0.0000 0.2717 -2.1049 0.0800 3 B :py 0.0000 -1.4278 10.0152 0.0038 4 B :py 0.0000 -0.0088 -1.2422 0.1773 5 B :dyz -0.0000 0.0013 0.0521 -0.7657 6 B :dyz -0.0000 0.0227 -0.2431 3.7897 7 B :dyz 0.0000 -0.7191 0.0883 0.2052 8 B :fxxy -0.0785 -0.0141 -0.0728 0.0123 9 B :fyyy 0.0262 -0.0141 -0.0728 0.0123 10 B :fyzz -0.0000 0.0763 -0.0756 -0.0438 11 B :fxxy 0.6524 0.3371 -1.4706 -0.0130 12 B :fyyy -0.2175 0.3371 -1.4706 -0.0130 13 B :fyzz -0.0000 -0.8547 -1.4986 0.5284 14 B :g500 0.0048 0.0051 0.0205 -0.3517 15 B :g500 -0.0016 0.0051 0.0205 -0.3517 16 B :g500 0.0000 -0.0442 0.0116 -0.3294 17 F :py 0.0000 0.1600 0.0771 -0.6118 18 F :py 0.0000 -0.3813 -0.1229 -1.3783 19 F :py 0.0000 1.6013 0.5180 5.9624 20 F :py -0.0000 0.7915 -0.2067 -1.8490 21 F :dyz 0.0000 0.0132 0.0038 -0.0005 22 F :dyz -0.0000 0.0006 -0.0013 0.1173 23 F :dyz 0.0000 -0.1890 -0.0428 1.1352 24 F :fxxy 0.0001 -0.0021 -0.0006 -0.0292 25 F :fyyy -0.0000 -0.0021 -0.0006 -0.0292 26 F :fyzz -0.0000 -0.0104 -0.0022 -0.0276 27 F :fxxy 0.0022 -0.1620 -0.0493 -0.6549 28 F :fyyy -0.0007 -0.1620 -0.0493 -0.6549 29 F :fyzz -0.0000 -0.1081 -0.0382 -0.6719 30 F :g500 0.0002 0.0055 0.0019 -0.0208 31 F :g500 -0.0001 0.0055 0.0019 -0.0208 32 F :g500 0.0000 0.0044 0.0016 -0.0211 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2624 -0.6865 0.1892 0.0559 1.6125 0.0000 0.0525 2 B :dxy -1.5037 4.7788 -1.3353 -0.4190 -7.0382 -0.0000 -0.2033 3 B :dxy 1.3256 -1.1432 0.2559 -0.0906 0.8524 0.0000 -0.0257 4 B :fxyz -0.0016 -0.0219 -0.1141 0.0608 0.0242 -0.0000 -0.2725 5 B :fxyz 0.0182 0.2294 0.9384 -0.6439 -0.0389 0.0000 0.0412 6 B :g500 0.1259 -0.3627 0.0997 0.0228 0.7308 -0.2887 0.1182 7 B :g500 0.1259 -0.3627 0.0997 0.0228 0.7308 0.2887 0.1182 8 B :g500 0.1258 -0.3613 0.1117 0.0537 0.7365 -0.0000 -0.5627 10 F :dxy 0.0033 0.0090 0.0157 0.1067 0.0047 0.0000 0.0309 11 F :dxy 0.0108 0.0880 0.1904 1.1316 0.0591 -0.0000 0.3481 12 F :fxyz 0.0001 -0.0022 -0.0051 0.0001 0.0016 -0.0000 -0.0230 13 F :fxyz -0.0026 0.0037 0.0212 0.0030 -0.0145 -0.0000 0.2657 14 F :g500 0.0004 -0.0014 -0.0026 -0.0239 -0.0009 -0.0006 -0.0105 15 F :g500 0.0004 -0.0014 -0.0026 -0.0239 -0.0009 0.0006 -0.0105 16 F :g500 0.0002 -0.0006 -0.0041 -0.0234 -0.0009 -0.0000 -0.0095 Orbital 8 9 10 1 B :dxy 0.0064 0.2611 -0.2301 2 B :dxy -0.0401 4.8298 -2.6715 3 B :dxy -0.0138 -0.4625 0.2139 4 B :fxyz 1.1369 0.1456 0.2390 5 B :fxyz -0.6266 0.0291 0.0274 6 B :g500 0.0378 -0.6277 0.3144 7 B :g500 0.0378 -0.6277 0.3144 8 B :g500 -0.2364 -0.4263 0.6195 9 F :dxy 0.0032 -0.0491 -0.0896 10 F :dxy 0.0336 -0.0167 -0.0260 11 F :dxy 0.1774 0.0390 0.1222 12 F :fxyz 0.0136 -0.0377 -0.0623 13 F :fxyz -0.1191 0.4864 0.7958 14 F :g500 0.0005 -0.0321 -0.0580 15 F :g500 0.0005 -0.0321 -0.0580 16 F :g500 0.0117 -0.0294 -0.0514 Total CPU time used in SIRIUS : 3.09 seconds Total wall time used in SIRIUS : 1.20 seconds Date and time (Linux) : Wed Jan 22 13:24:38 2020 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3346 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7479 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.5017447334706446 Iter. 1: Coupled cluster CC2 energy : -124.5014172151978471 Iter. 2: Coupled cluster CC2 energy : -124.5065910585068139 Iter. 3: Coupled cluster CC2 energy : -124.5088110995436779 Iter. 4: Coupled cluster CC2 energy : -124.5088421057077710 Iter. 5: Coupled cluster CC2 energy : -124.5088499884462294 Iter. 6: Coupled cluster CC2 energy : -124.5088748197802602 Iter. 7: Coupled cluster CC2 energy : -124.5088782607903113 Iter. 8: Coupled cluster CC2 energy : -124.5088771194425874 Iter. 9: Coupled cluster CC2 energy : -124.5088770521017949 Iter. 10: Coupled cluster CC2 energy : -124.5088770699360623 Iter. 11: Coupled cluster CC2 energy : -124.5088770460517651 Iter. 12: Coupled cluster CC2 energy : -124.5088770497286674 CC2 energy converged to within 0.10D-07 is -124.508877049729 Final 2-norm of the CC vector function: 1.52782029D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1426384174 Total MP2 energy: -124.5017447335 Total CC2 energy: -124.5088770497 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3407741052 9.2729351051 2 0.3575875723 9.7304528196 3 0.3678253790 10.0090377104 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.168102944538219 @@ 1 2 -124.151289477390989 @@ 1 3 -124.141051670719463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9663 % Double Excitation Contribution : 4.0337 % ||T1||/||T2|| : 4.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.695085 | | 1 1 | 2 3 | 112 | | -0.513590 | | 2 2 | 1 1 | 166 | | -0.264040 | | 3 3 | 1 1 | 197 | | -0.264066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.053622 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.055038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0266 % Double Excitation Contribution : 6.9734 % ||T1||/||T2|| : 3.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.628556 | | 2 2 | 2 1 | 167 | | -0.250655 | | 3 3 | 1 1 | 197 | | 0.628550 | | 3 3 | 2 1 | 198 | | 0.250635 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.078019 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.063352 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.078020 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.063349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192901 Printed all double excitations greater than 0.052814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5809 % Double Excitation Contribution : 3.4191 % ||T1||/||T2|| : 5.3149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.518063 | | 1 1 | 2 3 | 112 | | 0.789560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.039807 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.067333 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.042225 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.037696 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.039547 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.039544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036981 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2984585747 8.1214709469 2 0.3366194641 9.1598815711 3 0.3428755880 9.3301193620 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.210418475030735 @@ 1 2 -124.172257585593357 @@ 1 3 -124.166001461703900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3424 % Double Excitation Contribution (+/-): 0.1843 % / 0.4733 % ||T1||/||T2|| : 12.2907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.782011 | | 1 1 | 2 3 | 112 | | -0.401467 | | 1 1 | 3 3 | 113 | | 0.401785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7172 % Double Excitation Contribution (+/-): 0.5444 % / 0.7383 % ||T1||/||T2|| : 8.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.392241 | | 1 1 | 2 3 | 112 | | 0.629716 | | 2 2 | 1 1 | 166 | | 0.405820 | | 3 3 | 1 1 | 197 | | 0.405789 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.036984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1734 % Double Excitation Contribution (+/-): 0.8690 % / 0.9575 % ||T1||/||T2|| : 7.3313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.200747 | | 1 1 | 2 3 | 112 | | -0.476222 | | 2 2 | 1 1 | 166 | | 0.544122 | | 2 2 | 2 1 | 167 | | 0.206989 | | 3 3 | 1 1 | 197 | | 0.544062 | | 3 3 | 2 1 | 198 | | 0.206986 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.049760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027030 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2264236273 6.1613003178 2 0.4037169155 10.9856960995 3 0.4716664617 12.8346973079 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.282453422387604 @@ 2 2 -124.105160134236797 @@ 2 3 -124.037210588041177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8149 % Double Excitation Contribution : 3.1851 % ||T1||/||T2|| : 5.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.912954 | | 2 1 | 2 3 | 64 | | 0.316856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.041897 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.053044 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037160 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.035979 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5737 % Double Excitation Contribution : 3.4263 % ||T1||/||T2|| : 5.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.343499 | | 2 1 | 2 3 | 64 | | 0.895028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086372 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056991 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.047573 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.044813 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.039326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196544 Printed all double excitations greater than 0.037021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8814 % Double Excitation Contribution : 7.1186 % ||T1||/||T2|| : 3.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.523989 | | 1 2 | 2 1 | 95 | | -0.257842 | | 2 1 | 1 2 | 32 | | 0.688395 | | 2 1 | 2 2 | 33 | | 0.255972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.061652 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.064540 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.064404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053362 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1176346820 3.2010025282 2 0.3934758584 10.7070227609 3 0.4439572564 12.0806914772 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.391242367734307 @@ 2 2 -124.115401191306603 @@ 2 3 -124.064919793310651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6650 % Double Excitation Contribution (+/-): 0.0775 % / 0.2575 % ||T1||/||T2|| : 17.2485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.880909 | | 2 1 | 2 3 | 64 | | 0.448760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.013896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2289 % Double Excitation Contribution (+/-): 0.1767 % / 0.5944 % ||T1||/||T2|| : 11.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.454993 | | 2 1 | 2 3 | 64 | | 0.852725 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.032067 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.019068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5928 % Double Excitation Contribution (+/-): 0.7130 % / 1.6941 % ||T1||/||T2|| : 6.3673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.871311 | | 2 1 | 2 2 | 33 | | 0.389739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.035495 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.038338 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.038006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031030 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2264236273 6.1613003178 2 0.4037169155 10.9856960995 3 0.4716664617 12.8346973079 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.282453422387590 @@ 3 2 -124.105160134236755 @@ 3 3 -124.037210588041177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8149 % Double Excitation Contribution : 3.1851 % ||T1||/||T2|| : 5.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.912954 | | 3 1 | 2 3 | 64 | | 0.316856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.035979 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.041897 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.053044 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037160 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5737 % Double Excitation Contribution : 3.4263 % ||T1||/||T2|| : 5.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.343499 | | 3 1 | 2 3 | 64 | | 0.895028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086372 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056991 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.047573 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.044813 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.039326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196544 Printed all double excitations greater than 0.037021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8814 % Double Excitation Contribution : 7.1186 % ||T1||/||T2|| : 3.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.523989 | | 1 3 | 2 1 | 111 | | -0.257842 | | 3 1 | 1 2 | 32 | | 0.688395 | | 3 1 | 2 2 | 33 | | 0.255972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.064404 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.064540 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.061652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053362 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1176346820 3.2010025282 2 0.3934758584 10.7070227609 3 0.4439572564 12.0806914772 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.391242367734293 @@ 3 2 -124.115401191306589 @@ 3 3 -124.064919793310636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6650 % Double Excitation Contribution (+/-): 0.0775 % / 0.2575 % ||T1||/||T2|| : 17.2485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.880909 | | 3 1 | 2 3 | 64 | | 0.448760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.013896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2289 % Double Excitation Contribution (+/-): 0.1767 % / 0.5944 % ||T1||/||T2|| : 11.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.454993 | | 3 1 | 2 3 | 64 | | 0.852725 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.032067 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.019068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5928 % Double Excitation Contribution (+/-): 0.7130 % / 1.6941 % ||T1||/||T2|| : 6.3673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.871311 | | 3 1 | 2 2 | 33 | | 0.389739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.038006 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.038338 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.035495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3575859242 9.7304079704 2 0.3583394340 9.7509120151 3 0.5293304368 14.4038138911 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.151291125566644 @@ 4 2 -124.150537615765955 @@ 4 3 -123.979546612880796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8039 % Double Excitation Contribution : 8.1961 % ||T1||/||T2|| : 3.3468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.624412 | | 2 3 | 2 1 | 81 | | 0.248987 | | 3 2 | 1 1 | 49 | | 0.624412 | | 3 2 | 2 1 | 50 | | 0.248987 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.080905 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.074102 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.074102 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.080905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191629 Printed all double excitations greater than 0.057258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3981 % Double Excitation Contribution : 7.6019 % ||T1||/||T2|| : 3.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.626541 | | 2 3 | 2 1 | 81 | | -0.248489 | | 3 2 | 1 1 | 49 | | 0.626541 | | 3 2 | 2 1 | 50 | | 0.248489 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.071347 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.071347 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.071347 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.071347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192248 Printed all double excitations greater than 0.055143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1824 % Double Excitation Contribution : 4.8176 % ||T1||/||T2|| : 4.4449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.969268 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.134649 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.073577 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.057568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195123 Printed all double excitations greater than 0.043898 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3504470081 9.5361481826 2 0.3578620153 9.7379207919 3 0.5229800487 14.2310110392 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.158430041631433 @@ 4 2 -124.151015034450850 @@ 4 3 -123.985897001031958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4658 % Double Excitation Contribution (+/-): 0.7207 % / 1.8134 % ||T1||/||T2|| : 6.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.641229 | | 2 3 | 2 1 | 81 | | 0.254344 | | 3 2 | 1 1 | 49 | | 0.641229 | | 3 2 | 2 1 | 50 | | 0.254344 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.034643 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.034643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2251 % Double Excitation Contribution (+/-): 0.7503 % / 2.0247 % ||T1||/||T2|| : 5.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.643119 | | 2 3 | 2 1 | 81 | | -0.253719 | | 3 2 | 1 1 | 49 | | 0.643119 | | 3 2 | 2 1 | 50 | | 0.253719 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040097 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.040097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197206 Printed all double excitations greater than 0.033316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3759 % Double Excitation Contribution (+/-): 0.1238 % / 0.5003 % ||T1||/||T2|| : 12.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.989953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.028068 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.019945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015799 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5088770497286674 Iter. 1: Coupled cluster CCSD energy : -124.4987022729166029 Iter. 2: Coupled cluster CCSD energy : -124.5073989393764009 Iter. 3: Coupled cluster CCSD energy : -124.5110867387646323 Iter. 4: Coupled cluster CCSD energy : -124.5104448861095676 Iter. 5: Coupled cluster CCSD energy : -124.5105114185899282 Iter. 6: Coupled cluster CCSD energy : -124.5104704765108323 Iter. 7: Coupled cluster CCSD energy : -124.5104615417629788 Iter. 8: Coupled cluster CCSD energy : -124.5104596381191868 Iter. 9: Coupled cluster CCSD energy : -124.5104597405679954 Iter. 10: Coupled cluster CCSD energy : -124.5104590523719850 Iter. 11: Coupled cluster CCSD energy : -124.5104590359044323 Iter. 12: Coupled cluster CCSD energy : -124.5104590064316312 Iter. 13: Coupled cluster CCSD energy : -124.5104590151211994 CCSD energy converged to within 0.10D-07 is -124.510459015121 Final 2-norm of the CC vector function: 4.39092090D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1426384174 Total RSTAR energy: -124.5088770497 Total CCSD energy: -124.5104590151 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3482110983 9.4753059815 2 0.3678790936 10.0104993575 3 0.3688302177 10.0363807621 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.162247916839419 @@ 1 2 -124.142579921569293 @@ 1 3 -124.141628797421745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8940 % Double Excitation Contribution : 5.1060 % ||T1||/||T2|| : 4.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.707363 | | 1 1 | 2 3 | 112 | | -0.581698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.067543 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.062904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.194827 Printed all double excitations greater than 0.045193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4062 % Double Excitation Contribution : 14.5938 % ||T1||/||T2|| : 2.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.595069 | | 2 2 | 2 1 | 167 | | -0.239249 | | 3 3 | 1 1 | 197 | | 0.595069 | | 3 3 | 2 1 | 198 | | 0.239249 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.139365 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.138681 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.139365 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.138681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.184831 Printed all double excitations greater than 0.076404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1717 % Double Excitation Contribution : 7.8283 % ||T1||/||T2|| : 3.4314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.611623 | | 1 1 | 2 3 | 112 | | 0.707526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.061214 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.078921 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.109660 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.109660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192012 Printed all double excitations greater than 0.055958 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3052472594 8.3062004552 2 0.3450171860 9.3883952073 3 0.3534736838 9.6185082170 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.205211755698542 @@ 1 2 -124.165441829119445 @@ 1 3 -124.156985331357433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0010 % Double Excitation Contribution (+/-): 0.1915 % / 0.8075 % ||T1||/||T2|| : 9.9548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.774269 | | 1 1 | 2 3 | 112 | | -0.417163 | | 1 1 | 3 3 | 113 | | 0.400979 | | 1 1 | 5 3 | 115 | | 0.201562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023176 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.022856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9098 % Double Excitation Contribution (+/-): 0.2106 % / 0.8796 % ||T1||/||T2|| : 9.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.463685 | | 1 1 | 2 3 | 112 | | 0.770493 | | 2 2 | 1 1 | 166 | | 0.228660 | | 3 3 | 1 1 | 197 | | 0.228649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023979 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.024218 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.024218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9628 % Double Excitation Contribution (+/-): 0.7899 % / 1.2472 % ||T1||/||T2|| : 6.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | -0.255524 | | 2 2 | 1 1 | 166 | | 0.609772 | | 2 2 | 2 1 | 167 | | 0.240569 | | 3 3 | 1 1 | 197 | | 0.609721 | | 3 3 | 2 1 | 198 | | 0.240548 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.035709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028546 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2279948616 6.2040557765 2 0.4058453048 11.0436125185 3 0.4822279885 13.1220910721 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.282464153537092 @@ 2 2 -124.104613710328607 @@ 2 3 -124.028231026612275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5315 % Double Excitation Contribution : 5.4685 % ||T1||/||T2|| : 4.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900698 | | 2 1 | 2 3 | 64 | | 0.320123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064097 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.094647 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052855 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5193 % Double Excitation Contribution : 7.4807 % ||T1||/||T2|| : 3.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.338352 | | 2 1 | 2 3 | 64 | | 0.872064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.133154 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.121023 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.082340 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.068316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7932 % Double Excitation Contribution : 10.2068 % ||T1||/||T2|| : 2.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.427552 | | 1 2 | 2 1 | 95 | | -0.242419 | | 2 1 | 1 2 | 32 | | 0.725965 | | 2 1 | 2 2 | 33 | | 0.276558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.093619 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.068479 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.094189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.189519 Printed all double excitations greater than 0.063896 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242359285 3.3806315822 2 0.3991329555 10.8609602024 3 0.4537670138 12.3476285551 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.386223086652564 @@ 2 2 -124.111326059642394 @@ 2 3 -124.056692001292063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4747 % Double Excitation Contribution (+/-): 0.0754 % / 0.4499 % ||T1||/||T2|| : 13.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.880139 | | 2 1 | 2 3 | 64 | | 0.448057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023016 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.1672 % / 1.0815 % ||T1||/||T2|| : 8.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.455228 | | 2 1 | 2 3 | 64 | | 0.854478 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.049215 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.035660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4423 % Double Excitation Contribution (+/-): 0.5294 % / 2.0282 % ||T1||/||T2|| : 6.1724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.867998 | | 2 1 | 2 2 | 33 | | 0.391355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.007650 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.016583 | | 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.008052 | | 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.022426 | | 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009241 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.021099 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.023383 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | -0.008747 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.008920 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.013304 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.015985 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.011197 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.013318 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.008501 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.010125 | | 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006799 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010756 | | 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.015025 | | 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.008116 | | 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.007774 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | -0.010684 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.012667 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.006859 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.007656 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.016872 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.012551 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.015336 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.023479 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.024256 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.016910 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.017919 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | 0.013270 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.011500 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.010655 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | -0.015544 | | 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.010870 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025113 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.009504 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025513 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016476 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.006736 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013355 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.015326 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.029787 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (+) 14272 | 0.007031 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.015474 | | 2 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | -0.008716 | | 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.013909 | | 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.009029 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.012907 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.011478 | | 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010000 | | 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.009786 | | 2 1 1 1 | 4 34 3 2 | 66 89 | (+) 14498 | 0.006669 | | 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | -0.010520 | | 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.020329 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.012859 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.029071 | | 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.009740 | | 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.026463 | | 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.022107 | | 1 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | -0.006921 | | 1 1 2 1 | 15 44 1 1 | 108 44 | (-) 7160 | 0.007204 | | 1 1 2 1 | 18 44 1 1 | 111 44 | (-) 7163 | 0.006973 | | 1 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.008334 | | 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | 0.012355 | | 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | -0.009645 | | 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | -0.008263 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.009926 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.008090 | | 1 1 2 1 | 45 32 1 2 | 138 87 | (-) 14242 | -0.009872 | | 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.007630 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.006453 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.006782 | | 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.007843 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.006495 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.007167 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | -0.009950 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.009327 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.025263 | | 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | 0.009882 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.012028 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.015991 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | 0.011159 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | -0.013237 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | -0.009080 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | 0.010245 | | 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | -0.006848 | | 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.018978 | | 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.015198 | | 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.010968 | | 4 1 3 1 | 16 45 1 1 | 164 45 | (-) 7380 | 0.008485 | | 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016910 | | 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010000 | | 3 3 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006921 | | 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.010870 | | 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.007843 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009740 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.021346 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.011788 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.007875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.006397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2279948616 6.2040557765 2 0.4058453048 11.0436125185 3 0.4822279885 13.1220910721 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.282464153537049 @@ 3 2 -124.104613710328522 @@ 3 3 -124.028231026612247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5315 % Double Excitation Contribution : 5.4685 % ||T1||/||T2|| : 4.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900698 | | 3 1 | 2 3 | 64 | | 0.320123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064097 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.094647 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052855 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5193 % Double Excitation Contribution : 7.4807 % ||T1||/||T2|| : 3.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.338352 | | 3 1 | 2 3 | 64 | | 0.872064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.133154 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.121023 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.082340 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.068316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7932 % Double Excitation Contribution : 10.2068 % ||T1||/||T2|| : 2.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.427552 | | 1 3 | 2 1 | 111 | | -0.242419 | | 3 1 | 1 2 | 32 | | 0.725965 | | 3 1 | 2 2 | 33 | | 0.276558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.093619 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.068479 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.094189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.189519 Printed all double excitations greater than 0.063896 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242359285 3.3806315822 2 0.3991329555 10.8609602024 3 0.4537670138 12.3476285551 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.386223086652521 @@ 3 2 -124.111326059642337 @@ 3 3 -124.056692001292021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4747 % Double Excitation Contribution (+/-): 0.0754 % / 0.4499 % ||T1||/||T2|| : 13.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.880139 | | 3 1 | 2 3 | 64 | | 0.448057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023016 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.1672 % / 1.0815 % ||T1||/||T2|| : 8.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.455228 | | 3 1 | 2 3 | 64 | | 0.854478 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.049215 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.035660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4423 % Double Excitation Contribution (+/-): 0.5294 % / 2.0282 % ||T1||/||T2|| : 6.1724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.867998 | | 3 1 | 2 2 | 33 | | 0.391355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.007650 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.016583 | | 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.008052 | | 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.022426 | | 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009241 | | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.025263 | | 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.009882 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.012028 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.015991 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.011159 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.013237 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.009080 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.010245 | | 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006848 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010756 | | 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.012667 | | 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.006859 | | 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.007656 | | 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.015025 | | 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.008116 | | 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.007774 | | 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.016872 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.012551 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.015336 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.023479 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.024256 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.016910 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.017919 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | 0.013270 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.011500 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.010655 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | -0.015544 | | 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.010870 | | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025113 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.009504 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025513 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016476 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.006736 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013355 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.009926 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.008090 | | 3 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | -0.009872 | | 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.013909 | | 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.009029 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.012907 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.011478 | | 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010000 | | 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.009786 | | 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | -0.010520 | | 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.020329 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.012859 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.029071 | | 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.009740 | | 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.026463 | | 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.022107 | | 4 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | 0.006921 | | 4 1 2 1 | 15 44 1 1 | 108 44 | (-) 7160 | 0.007204 | | 4 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.008334 | | 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.007630 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.006453 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.006782 | | 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.007843 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | -0.009950 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.009327 | | 1 1 3 1 | 2 44 1 1 | 111 44 | (-) 7163 | 0.006973 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.023383 | | 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | 0.008920 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.015985 | | 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | -0.013318 | | 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | 0.010125 | | 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | -0.006799 | | 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | 0.012355 | | 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.018978 | | 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.015198 | | 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.010968 | | 1 1 3 1 | 55 45 1 1 | 164 45 | (-) 7380 | 0.008485 | | 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | -0.009645 | | 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | -0.008263 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.029787 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.015474 | | 1 1 3 1 | 29 32 1 2 | 138 87 | (-) 14242 | -0.008716 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.006495 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.007167 | | 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016910 | | 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010000 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.015326 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.021346 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (+) 45164 | -0.007031 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.011788 | | 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | 0.010684 | | 3 2 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006921 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (+) 45327 | -0.006669 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.007875 | | 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.010870 | | 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.007843 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009740 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.021099 | | 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | 0.008747 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.013304 | | 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | -0.011197 | | 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.008501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.006397 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3678799337 10.0105222179 2 0.3756162174 10.2210372073 3 0.4247303992 11.5575020782 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.142579081461562 @@ 4 2 -124.134842797714498 @@ 4 3 -124.085728615923799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5973 % Double Excitation Contribution : 18.4027 % ||T1||/||T2|| : 2.1057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.581659 | | 2 3 | 2 1 | 81 | | 0.233825 | | 3 2 | 1 1 | 49 | | 0.581659 | | 3 2 | 2 1 | 50 | | 0.233825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.272413 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.135539 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.135539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.180662 Printed all double excitations greater than 0.085797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2163 % Double Excitation Contribution : 6.7837 % ||T1||/||T2|| : 3.7069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.627407 | | 2 3 | 2 1 | 81 | | -0.249395 | | 3 2 | 1 1 | 49 | | 0.627407 | | 3 2 | 2 1 | 50 | | 0.249395 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.011991 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024796 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.015023 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.013796 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.010455 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.011991 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.024796 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.015023 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.013796 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | -0.010455 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.024796 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.013796 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | 0.015023 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | 0.010455 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.011991 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024796 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.013796 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.015023 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.010455 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.011991 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.019637 | | 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | 0.012104 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.033132 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.016495 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.037770 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016609 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.035503 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.026166 | | 4 1 1 1 | 15 46 1 2 | 15 101 | 37911 | -0.010594 | | 4 1 1 1 | 3 46 2 2 | 19 101 | 37915 | -0.010560 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.027100 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.016164 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.011835 | | 4 1 1 1 | 3 48 2 2 | 19 103 | 38135 | -0.015041 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.012908 | | 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | 0.011905 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.019637 | | 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | -0.012104 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.033132 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.016495 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.037770 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016609 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.035503 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.026166 | | 4 1 1 1 | 12 55 1 3 | 12 165 | 44948 | -0.010594 | | 4 1 1 1 | 16 55 1 3 | 16 165 | 44952 | 0.010560 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.016609 | | 3 1 2 1 | 19 15 1 2 | 67 70 | 34553 | 0.010594 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.027614 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.011585 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.013657 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.032477 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.010644 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.050574 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.020840 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.033803 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.031152 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.021673 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.012238 | | 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.011269 | | 3 1 2 1 | 23 47 1 2 | 71 102 | 38077 | 0.012029 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.015323 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.021036 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.010908 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.013073 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.010439 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.027614 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.011585 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.013657 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.032477 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.010644 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.050574 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.021163 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028336 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023455 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018210 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.016609 | | 2 1 3 1 | 19 15 1 2 | 98 70 | 34584 | -0.010594 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.050574 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.021163 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028336 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023455 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018210 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.020713 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.010908 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010880 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.050574 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.020840 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.033803 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.031152 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.021673 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.012238 | | 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.011269 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.027100 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.016164 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.011835 | | 4 2 1 2 | 16 2 1 1 | 16 167 | 45172 | 0.015041 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.012908 | | 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | -0.011905 | | 3 2 2 2 | 20 1 1 1 | 68 166 | 45114 | -0.012029 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.015323 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.020713 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.010908 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.010880 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.021036 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.010908 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.013073 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.010439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.193097 Printed all double excitations greater than 0.010418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1191 % Double Excitation Contribution : 72.8809 % ||T1||/||T2|| : 0.6100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.221793 | | 3 2 | 1 1 | 49 | | 0.221793 | | 4 1 | 1 3 | 33 | | -0.379969 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.676480 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.327701 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.327701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.104152 Printed all double excitations greater than 0.170741 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3650564800 9.9336921351 2 0.3654837114 9.9453176947 3 0.4176861315 11.3658178045 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.145402535141415 @@ 4 2 -124.144975303671629 @@ 4 3 -124.092772883580878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7350 % Double Excitation Contribution (+/-): 0.6007 % / 1.6643 % ||T1||/||T2|| : 6.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.639311 | | 2 3 | 2 1 | 81 | | 0.255004 | | 3 2 | 1 1 | 49 | | 0.639311 | | 3 2 | 2 1 | 50 | | 0.255004 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.007585 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.010217 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011951 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007320 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006698 | | 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.006081 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012462 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007666 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006863 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012462 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.006863 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.007666 | | 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.006081 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.007585 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.010217 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011951 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006698 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007320 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.010108 | | 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.006221 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.015526 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.017197 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.011495 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.008483 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.023427 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.019520 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.008147 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.016612 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.018279 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.012552 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013503 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.010975 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.014012 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.010721 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.008475 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.006349 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006211 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007638 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006632 | | 4 1 1 1 | 1 52 3 2 | 33 107 | (-) 38589 | -0.006056 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.010108 | | 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.006221 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.015526 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.017197 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.011495 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008483 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.023427 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.019520 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.008147 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.016612 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.018279 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.012552 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013503 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.009914 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.014341 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.006142 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.007085 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.013027 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.016812 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024712 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.009850 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016964 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.016113 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010998 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006328 | | 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | -0.006337 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008003 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009954 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006457 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.009914 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.014341 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.006142 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.007085 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.013027 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.016812 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.019945 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.008677 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013573 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011736 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008870 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.019945 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.008677 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009387 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013573 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008989 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.011736 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007119 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008870 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008668 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024712 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.009850 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016964 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.016113 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010998 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006328 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.010975 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.014012 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.010721 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.008475 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.006349 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006211 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.007638 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006632 | | 4 2 1 2 | 14 6 2 1 | 30 171 | (-) 45626 | -0.006056 | | 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | -0.006337 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008003 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008668 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009387 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009954 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006457 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008989 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.006020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5975 % Double Excitation Contribution (+/-): 0.6836 % / 6.7189 % ||T1||/||T2|| : 3.5368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.624994 | | 2 3 | 2 1 | 81 | | -0.249666 | | 3 2 | 1 1 | 49 | | 0.624994 | | 3 2 | 2 1 | 50 | | 0.249666 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.172859 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.088700 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.088700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.192455 Printed all double excitations greater than 0.054415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.3438 % Double Excitation Contribution (+/-): 1.1129 % / 54.5432 % ||T1||/||T2|| : 0.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.433854 | | 2 3 | 2 1 | 81 | | -0.164429 | | 3 2 | 1 1 | 49 | | 0.433854 | | 3 2 | 2 1 | 50 | | 0.164429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.572878 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.290500 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.290500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.133182 Printed all double excitations greater than 0.149206 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5104590151211994 Iter. 1: Coupled cluster CC3 energy : -124.5257313416037022 Iter. 2: Coupled cluster CC3 energy : -124.5250417580874114 Iter. 3: Coupled cluster CC3 energy : -124.5257138236893297 Iter. 4: Coupled cluster CC3 energy : -124.5259913968430112 Iter. 5: Coupled cluster CC3 energy : -124.5259617419400371 Iter. 6: Coupled cluster CC3 energy : -124.5259516938919404 Iter. 7: Coupled cluster CC3 energy : -124.5259551126583233 Iter. 8: Coupled cluster CC3 energy : -124.5259540018105042 Iter. 9: Coupled cluster CC3 energy : -124.5259539410046727 Iter. 10: Coupled cluster CC3 energy : -124.5259539349409437 CC3 energy converged to within 0.10D-07 is -124.525953934941 Final 2-norm of the CC vector function: 2.01409657D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1426384174 Total RSTAR energy: -124.5104590151 Total CC3 energy: -124.5259539349 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.368830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3387598200 9.2181236163 2 0.3552674509 9.6673191034 3 0.3631007422 9.8804738016 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.187194114962722 @@ 1 2 -124.170686484053164 @@ 1 3 -124.162853192789242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9680 % Double Excitation Contribution : 7.0320 % ||T1||/||T2|| : 3.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.734396 | | 1 1 | 2 3 | 112 | | -0.525986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076489 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.067118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.192840 Printed all double excitations greater than 0.053036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5062 % Double Excitation Contribution : 25.4938 % ||T1||/||T2|| : 1.7095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.548908 | | 2 2 | 2 1 | 167 | | -0.229085 | | 3 3 | 1 1 | 197 | | 0.548908 | | 3 3 | 2 1 | 198 | | 0.229085 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.199916 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.194183 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.199916 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.194183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.172634 Printed all double excitations greater than 0.100983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5156 % Double Excitation Contribution : 10.4844 % ||T1||/||T2|| : 2.9220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.521613 | | 1 1 | 2 3 | 112 | | 0.758233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.086019 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.069262 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.133630 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.069262 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.133630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.189225 Printed all double excitations greater than 0.064759 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= 0.363101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338799 9.219203 2 0.355307 9.668400 3 0.363123 9.881072 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.162831195185831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9725 % Double Excitation Contribution : 7.0275 % ||T1||/||T2|| : 3.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.734266 | | 1 1 | 2 3 | 112 | | -0.526175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076460 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.067102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.192844 Printed all double excitations greater than 0.053019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5229 % Double Excitation Contribution : 25.4771 % ||T1||/||T2|| : 1.7103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.548977 | | 2 2 | 2 1 | 167 | | -0.229100 | | 3 3 | 1 1 | 197 | | 0.548977 | | 3 3 | 2 1 | 198 | | 0.229100 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.199866 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.194153 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.199866 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.194153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.172653 Printed all double excitations greater than 0.100950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5183 % Double Excitation Contribution : 10.4817 % ||T1||/||T2|| : 2.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.521858 | | 1 1 | 2 3 | 112 | | 0.758069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.085999 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.069251 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.133616 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.069251 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.133616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.189228 Printed all double excitations greater than 0.064751 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= 0.355307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338855 9.220727 2 0.355369 9.670072 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.170585304182140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9821 % Double Excitation Contribution : 7.0179 % ||T1||/||T2|| : 3.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.734296 | | 1 1 | 2 3 | 112 | | -0.526196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076434 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.067092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9091 Printed all single excitations greater than 0.192854 Printed all double excitations greater than 0.052983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5709 % Double Excitation Contribution : 25.4291 % ||T1||/||T2|| : 1.7125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.549183 | | 2 2 | 2 1 | 167 | | -0.229131 | | 3 3 | 1 1 | 197 | | 0.549183 | | 3 3 | 2 1 | 198 | | 0.229131 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.199632 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.193962 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.199632 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.193962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.172709 Printed all double excitations greater than 0.100855 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338974 9.223952 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338973 9.223935 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.186980540452851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0032 % Double Excitation Contribution : 6.9968 % ||T1||/||T2|| : 3.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.734256 | | 1 1 | 2 3 | 112 | | -0.526446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076404 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.067100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.192876 Printed all double excitations greater than 0.052903 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.353474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2986144007 8.1257111875 2 0.3407389881 9.2719795206 3 0.3482854716 9.4773297834 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.227339534263294 @@ 1 2 -124.185214946838244 @@ 1 3 -124.177668463304954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6350 % Double Excitation Contribution (+/-): 0.2792 % / 1.0858 % ||T1||/||T2|| : 8.5005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.777631 | | 1 1 | 2 3 | 112 | | -0.421472 | | 1 1 | 3 3 | 113 | | 0.388485 | | 1 1 | 5 3 | 115 | | 0.201495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024648 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3206 % Double Excitation Contribution (+/-): 0.4793 % / 1.2001 % ||T1||/||T2|| : 7.6514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.448140 | | 1 1 | 2 3 | 112 | | 0.736288 | | 2 2 | 1 1 | 166 | | 0.278362 | | 3 3 | 1 1 | 197 | | 0.278351 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.029130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7829 % Double Excitation Contribution (+/-): 1.4157 % / 1.8015 % ||T1||/||T2|| : 5.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.198265 | | 1 1 | 2 3 | 112 | | -0.375375 | | 2 2 | 1 1 | 166 | | 0.567583 | | 2 2 | 2 1 | 167 | | 0.227961 | | 3 3 | 1 1 | 197 | | 0.567541 | | 3 3 | 2 1 | 198 | | 0.227943 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035873 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= 0.348285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298631 8.126172 2 0.340749 9.272242 3 0.348301 9.477750 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.177653024768219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6350 % Double Excitation Contribution (+/-): 0.2792 % / 1.0858 % ||T1||/||T2|| : 8.5005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.777638 | | 1 1 | 2 3 | 112 | | -0.421459 | | 1 1 | 3 3 | 113 | | 0.388484 | | 1 1 | 5 3 | 115 | | 0.201493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024647 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3215 % Double Excitation Contribution (+/-): 0.4787 % / 1.1998 % ||T1||/||T2|| : 7.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.448157 | | 1 1 | 2 3 | 112 | | 0.736334 | | 2 2 | 1 1 | 166 | | 0.278307 | | 3 3 | 1 1 | 197 | | 0.278297 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.029089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7855 % Double Excitation Contribution (+/-): 1.4140 % / 1.8005 % ||T1||/||T2|| : 5.4872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.198074 | | 1 1 | 2 3 | 112 | | -0.375087 | | 2 2 | 1 1 | 166 | | 0.567706 | | 2 2 | 2 1 | 167 | | 0.228012 | | 3 3 | 1 1 | 197 | | 0.567665 | | 3 3 | 2 1 | 198 | | 0.227995 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035858 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= 0.340749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298676 8.127384 2 0.340777 9.273020 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.185176696648455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6365 % Double Excitation Contribution (+/-): 0.2788 % / 1.0847 % ||T1||/||T2|| : 8.5053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.777644 | | 1 1 | 2 3 | 112 | | -0.421452 | | 1 1 | 3 3 | 113 | | 0.388501 | | 1 1 | 5 3 | 115 | | 0.201482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024638 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3236 % Double Excitation Contribution (+/-): 0.4777 % / 1.1987 % ||T1||/||T2|| : 7.6584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.448154 | | 1 1 | 2 3 | 112 | | 0.736309 | | 2 2 | 1 1 | 166 | | 0.278355 | | 3 3 | 1 1 | 197 | | 0.278344 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.029031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025895 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298890 8.133219 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298890 8.133201 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.227064294476094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6451 % Double Excitation Contribution (+/-): 0.2767 % / 1.0782 % ||T1||/||T2|| : 8.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.777601 | | 1 1 | 2 3 | 112 | | -0.421337 | | 1 1 | 3 3 | 113 | | 0.388793 | | 1 1 | 5 3 | 115 | | 0.201444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024611 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023280 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.482228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255817783 6.1383924405 2 0.3993159466 10.8659396433 3 0.4658042948 12.6751796325 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.300372156624036 @@ 2 2 -124.126637988369069 @@ 2 3 -124.060149640138945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5743 % Double Excitation Contribution : 6.4257 % ||T1||/||T2|| : 3.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900167 | | 2 1 | 2 3 | 64 | | 0.308713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.070136 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.101085 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055013 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193468 Printed all double excitations greater than 0.050698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1058 % Double Excitation Contribution : 9.8942 % ||T1||/||T2|| : 3.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.321500 | | 2 1 | 2 3 | 64 | | 0.861525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150922 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133980 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086471 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.070538 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.189848 Printed all double excitations greater than 0.062910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1917 % Double Excitation Contribution : 23.8083 % ||T1||/||T2|| : 1.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.201445 | | 2 1 | 1 2 | 32 | | 0.747687 | | 2 1 | 2 2 | 33 | | 0.292384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.131660 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.230735 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.114652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8768 Printed all single excitations greater than 0.174576 Printed all double excitations greater than 0.097587 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= 0.465804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225632 6.139764 2 0.399398 10.868166 3 0.465998 12.680450 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= 0.465998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225632 6.139750 2 0.399397 10.868144 3 0.465996 12.680396 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.059957930452143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5818 % Double Excitation Contribution : 6.4182 % ||T1||/||T2|| : 3.8185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900165 | | 2 1 | 2 3 | 64 | | 0.308812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.070087 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.101050 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054999 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193475 Printed all double excitations greater than 0.050668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1297 % Double Excitation Contribution : 9.8703 % ||T1||/||T2|| : 3.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.321734 | | 2 1 | 2 3 | 64 | | 0.861618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150787 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133947 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086456 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.070110 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.189873 Printed all double excitations greater than 0.062834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3770 % Double Excitation Contribution : 23.6230 % ||T1||/||T2|| : 1.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.202816 | | 2 1 | 1 2 | 32 | | 0.748432 | | 2 1 | 2 2 | 33 | | 0.292593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.130503 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.229038 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.113617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8771 Printed all single excitations greater than 0.174788 Printed all double excitations greater than 0.097207 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= 0.399397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225828 6.145082 2 0.399714 10.876784 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= 0.399714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225827 6.145061 2 0.399713 10.876751 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.126240680586918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6112 % Double Excitation Contribution : 6.3888 % ||T1||/||T2|| : 3.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900151 | | 2 1 | 2 3 | 64 | | 0.309214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.069916 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100916 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054932 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193506 Printed all double excitations greater than 0.050552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2317 % Double Excitation Contribution : 9.7683 % ||T1||/||T2|| : 3.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.322636 | | 2 1 | 2 3 | 64 | | 0.862029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150337 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133474 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086365 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.068385 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226288 6.157619 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226287 6.157593 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.299666538656538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6810 % Double Excitation Contribution : 6.3190 % ||T1||/||T2|| : 3.8503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900153 | | 2 1 | 2 3 | 64 | | 0.310132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.069528 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100591 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054777 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193578 Printed all double excitations greater than 0.050275 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.453767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1249153567 3.3991197660 2 0.3934363828 10.7059485754 3 0.4393991630 11.9566594464 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.401038578200954 @@ 2 2 -124.132517552110883 @@ 2 3 -124.086554771924384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3255 % Double Excitation Contribution (+/-): 0.1025 % / 0.5720 % ||T1||/||T2|| : 12.1352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.882932 | | 2 1 | 2 3 | 64 | | 0.441844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025730 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3192 % Double Excitation Contribution (+/-): 0.2571 % / 1.4237 % ||T1||/||T2|| : 7.6481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.444555 | | 2 1 | 2 3 | 64 | | 0.861206 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.034395 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053202 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.037605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0321 % Double Excitation Contribution (+/-): 2.2220 % / 6.7459 % ||T1||/||T2|| : 3.1860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.848419 | | 2 1 | 2 2 | 33 | | 0.384567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.096013 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.116315 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.114168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.190821 Printed all double excitations greater than 0.059893 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= 0.439399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124932 3.399577 2 0.393496 10.707582 3 0.439601 11.962152 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= 0.439601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124932 3.399572 2 0.393496 10.707569 3 0.439601 11.962165 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.086352442149547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3259 % Double Excitation Contribution (+/-): 0.1024 % / 0.5717 % ||T1||/||T2|| : 12.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.882913 | | 2 1 | 2 3 | 64 | | 0.441886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025735 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3222 % Double Excitation Contribution (+/-): 0.2564 % / 1.4214 % ||T1||/||T2|| : 7.6552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.444687 | | 2 1 | 2 3 | 64 | | 0.861121 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.034337 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053199 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.037605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2251 % Double Excitation Contribution (+/-): 2.1651 % / 6.6098 % ||T1||/||T2|| : 3.2243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.849231 | | 2 1 | 2 2 | 33 | | 0.384965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.094089 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.114462 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.111971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059245 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= 0.393496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125002 3.401475 2 0.393704 10.713237 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= 0.393704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125002 3.401470 2 0.393704 10.713224 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.132250175462772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3292 % Double Excitation Contribution (+/-): 0.1018 % / 0.5690 % ||T1||/||T2|| : 12.1686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.882844 | | 2 1 | 2 3 | 64 | | 0.442040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025685 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.2538 % / 1.4108 % ||T1||/||T2|| : 7.6859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.445075 | | 2 1 | 2 3 | 64 | | 0.860933 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033939 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053110 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.037572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125348 3.410884 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125347 3.410878 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.400606464195434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3446 % Double Excitation Contribution (+/-): 0.0990 % / 0.5564 % ||T1||/||T2|| : 12.3121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.882507 | | 2 1 | 2 3 | 64 | | 0.442798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025464 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016191 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.482228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255817783 6.1383924405 2 0.3993159466 10.8659396433 3 0.4658042948 12.6751796325 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.300372156624036 @@ 3 2 -124.126637988369040 @@ 3 3 -124.060149640138945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5743 % Double Excitation Contribution : 6.4257 % ||T1||/||T2|| : 3.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900167 | | 3 1 | 2 3 | 64 | | 0.308713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.070136 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.101085 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055013 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193468 Printed all double excitations greater than 0.050698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1058 % Double Excitation Contribution : 9.8942 % ||T1||/||T2|| : 3.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.321500 | | 3 1 | 2 3 | 64 | | 0.861525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150922 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133980 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086471 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.070538 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.189848 Printed all double excitations greater than 0.062910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1917 % Double Excitation Contribution : 23.8083 % ||T1||/||T2|| : 1.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.201445 | | 3 1 | 1 2 | 32 | | 0.747687 | | 3 1 | 2 2 | 33 | | 0.292384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.230735 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.131660 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.114652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8768 Printed all single excitations greater than 0.174576 Printed all double excitations greater than 0.097587 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= 0.465804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225632 6.139764 2 0.399398 10.868166 3 0.465998 12.680450 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= 0.465998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225632 6.139750 2 0.399397 10.868144 3 0.465996 12.680396 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.059957930452143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5818 % Double Excitation Contribution : 6.4182 % ||T1||/||T2|| : 3.8185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900165 | | 3 1 | 2 3 | 64 | | 0.308812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.070087 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.101050 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054999 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193475 Printed all double excitations greater than 0.050668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1297 % Double Excitation Contribution : 9.8703 % ||T1||/||T2|| : 3.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.321734 | | 3 1 | 2 3 | 64 | | 0.861618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150787 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133947 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086456 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.070110 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.189873 Printed all double excitations greater than 0.062834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3770 % Double Excitation Contribution : 23.6230 % ||T1||/||T2|| : 1.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.202816 | | 3 1 | 1 2 | 32 | | 0.748432 | | 3 1 | 2 2 | 33 | | 0.292593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.229038 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.130503 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.113617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8771 Printed all single excitations greater than 0.174788 Printed all double excitations greater than 0.097207 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= 0.399397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225828 6.145082 2 0.399714 10.876784 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= 0.399714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225827 6.145061 2 0.399713 10.876751 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.126240680586875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6112 % Double Excitation Contribution : 6.3888 % ||T1||/||T2|| : 3.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900151 | | 3 1 | 2 3 | 64 | | 0.309214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.069916 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100916 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054932 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193506 Printed all double excitations greater than 0.050552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2317 % Double Excitation Contribution : 9.7683 % ||T1||/||T2|| : 3.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.322636 | | 3 1 | 2 3 | 64 | | 0.862029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150337 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133474 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086365 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.068385 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.189981 Printed all double excitations greater than 0.062509 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226288 6.157619 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226287 6.157593 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.299666538656538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6810 % Double Excitation Contribution : 6.3190 % ||T1||/||T2|| : 3.8503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900153 | | 3 1 | 2 3 | 64 | | 0.310132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.069528 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100591 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054777 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.193578 Printed all double excitations greater than 0.050275 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.453767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1249153567 3.3991197660 2 0.3934363828 10.7059485754 3 0.4393991630 11.9566594464 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.401038578200954 @@ 3 2 -124.132517552110841 @@ 3 3 -124.086554771924384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3255 % Double Excitation Contribution (+/-): 0.1025 % / 0.5720 % ||T1||/||T2|| : 12.1352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.882932 | | 3 1 | 2 3 | 64 | | 0.441844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025730 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3192 % Double Excitation Contribution (+/-): 0.2571 % / 1.4237 % ||T1||/||T2|| : 7.6481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.444555 | | 3 1 | 2 3 | 64 | | 0.861206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.034395 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053202 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.037605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0321 % Double Excitation Contribution (+/-): 2.2220 % / 6.7459 % ||T1||/||T2|| : 3.1860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.848419 | | 3 1 | 2 2 | 33 | | 0.384567 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.116315 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.096013 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.114168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.190821 Printed all double excitations greater than 0.059893 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= 0.439399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124932 3.399577 2 0.393496 10.707582 3 0.439601 11.962152 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= 0.439601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124932 3.399572 2 0.393496 10.707569 3 0.439601 11.962165 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.086352442149547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3259 % Double Excitation Contribution (+/-): 0.1024 % / 0.5717 % ||T1||/||T2|| : 12.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.882913 | | 3 1 | 2 3 | 64 | | 0.441886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025735 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3222 % Double Excitation Contribution (+/-): 0.2564 % / 1.4214 % ||T1||/||T2|| : 7.6552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.444687 | | 3 1 | 2 3 | 64 | | 0.861121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.034337 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053199 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.037605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2251 % Double Excitation Contribution (+/-): 2.1651 % / 6.6098 % ||T1||/||T2|| : 3.2243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.849231 | | 3 1 | 2 2 | 33 | | 0.384965 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.114462 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.094089 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.111971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059245 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= 0.393496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125002 3.401475 2 0.393704 10.713237 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= 0.393704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125002 3.401470 2 0.393704 10.713224 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.132250175462730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3292 % Double Excitation Contribution (+/-): 0.1018 % / 0.5690 % ||T1||/||T2|| : 12.1686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.882844 | | 3 1 | 2 3 | 64 | | 0.442040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025685 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.2538 % / 1.4108 % ||T1||/||T2|| : 7.6859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.445075 | | 3 1 | 2 3 | 64 | | 0.860933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033939 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053110 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.037572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125348 3.410884 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125347 3.410878 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.400606464195434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3446 % Double Excitation Contribution (+/-): 0.0990 % / 0.5564 % ||T1||/||T2|| : 12.3121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.882507 | | 3 1 | 2 3 | 64 | | 0.442798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025464 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016191 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.424730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3548361206 9.6555820084 2 0.3654805188 9.9452308185 3 0.3948421351 10.7442010417 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.171117814371001 @@ 4 2 -124.160473416134906 @@ 4 3 -124.131111799795804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5113 % Double Excitation Contribution : 32.4887 % ||T1||/||T2|| : 1.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.522278 | | 2 3 | 2 1 | 81 | | 0.218158 | | 3 2 | 1 1 | 49 | | 0.522278 | | 3 2 | 2 1 | 50 | | 0.218158 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.385654 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.187131 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.187131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.164331 Printed all double excitations greater than 0.113998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1747 % Double Excitation Contribution : 11.8253 % ||T1||/||T2|| : 2.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.606894 | | 2 3 | 2 1 | 81 | | -0.251117 | | 3 2 | 1 1 | 49 | | 0.606894 | | 3 2 | 2 1 | 50 | | 0.251117 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.080798 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.080798 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.080798 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.080798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.187803 Printed all double excitations greater than 0.068776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6818 % Double Excitation Contribution : 69.3182 % ||T1||/||T2|| : 0.6653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.305239 | | 2 3 | 2 1 | 81 | | 0.124321 | | 3 2 | 1 1 | 49 | | 0.305239 | | 3 2 | 2 1 | 50 | | 0.124321 | | 4 1 | 1 3 | 33 | | -0.276403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.652809 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.309341 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.309341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.110782 Printed all double excitations greater than 0.166515 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= 0.394842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355072 9.661996 2 0.365647 9.949774 3 0.395197 10.753860 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= 0.395197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355070 9.661937 2 0.365646 9.949737 3 0.395193 10.753750 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.130760897029575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7770 % Double Excitation Contribution : 32.2230 % ||T1||/||T2|| : 1.4503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.523423 | | 2 3 | 2 1 | 81 | | 0.218547 | | 3 2 | 1 1 | 49 | | 0.523423 | | 3 2 | 2 1 | 50 | | 0.218547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.383711 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.186280 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.186280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.164654 Printed all double excitations greater than 0.113531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2714 % Double Excitation Contribution : 11.7286 % ||T1||/||T2|| : 2.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.607261 | | 2 3 | 2 1 | 81 | | -0.251164 | | 3 2 | 1 1 | 49 | | 0.607261 | | 3 2 | 2 1 | 50 | | 0.251164 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.080218 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.080218 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.080218 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.080218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.187906 Printed all double excitations greater than 0.068494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5978 % Double Excitation Contribution : 69.4022 % ||T1||/||T2|| : 0.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.304260 | | 2 3 | 2 1 | 81 | | 0.123826 | | 3 2 | 1 1 | 49 | | 0.304260 | | 3 2 | 2 1 | 50 | | 0.123826 | | 4 1 | 1 3 | 33 | | -0.277458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.653457 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.309799 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.309799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.110631 Printed all double excitations greater than 0.166616 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= 0.365646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355290 9.667919 2 0.365804 9.954035 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= 0.365804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355289 9.667894 2 0.365803 9.954019 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.160150460129231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0336 % Double Excitation Contribution : 31.9664 % ||T1||/||T2|| : 1.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.524540 | | 2 3 | 2 1 | 81 | | 0.218890 | | 3 2 | 1 1 | 49 | | 0.524540 | | 3 2 | 2 1 | 50 | | 0.218890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.381805 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.185450 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.185450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.164965 Printed all double excitations greater than 0.113078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3622 % Double Excitation Contribution : 11.6378 % ||T1||/||T2|| : 2.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.607617 | | 2 3 | 2 1 | 81 | | -0.251183 | | 3 2 | 1 1 | 49 | | 0.607617 | | 3 2 | 2 1 | 50 | | 0.251183 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.079677 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.079677 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.079677 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.079677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.188002 Printed all double excitations greater than 0.068229 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355367 9.670041 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.170586438920765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0799 % Double Excitation Contribution : 31.9201 % ||T1||/||T2|| : 1.4604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.524731 | | 2 3 | 2 1 | 81 | | 0.218946 | | 3 2 | 1 1 | 49 | | 0.524731 | | 3 2 | 2 1 | 50 | | 0.218946 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.381573 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.185362 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.185362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.165021 Printed all double excitations greater than 0.112996 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.417686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3483241978 9.4783835749 2 0.3570504649 9.7158373827 3 0.3818001865 10.3893115671 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.177629737180439 @@ 4 2 -124.168903470041386 @@ 4 3 -124.144153748412208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3691 % Double Excitation Contribution (+/-): 1.5538 % / 22.0771 % ||T1||/||T2|| : 1.7977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.564822 | | 2 3 | 2 1 | 81 | | -0.234059 | | 3 2 | 1 1 | 49 | | 0.564822 | | 3 2 | 2 1 | 50 | | 0.234059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.345601 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.174583 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.174583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.174779 Printed all double excitations greater than 0.097223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9839 % Double Excitation Contribution (+/-): 1.0277 % / 2.9883 % ||T1||/||T2|| : 4.8888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.630551 | | 2 3 | 2 1 | 81 | | 0.260262 | | 3 2 | 1 1 | 49 | | 0.630551 | | 3 2 | 2 1 | 50 | | 0.260262 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040607 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5279 % Double Excitation Contribution (+/-): 1.4795 % / 22.9926 % ||T1||/||T2|| : 1.7568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.561911 | | 2 3 | 2 1 | 81 | | -0.229779 | | 3 2 | 1 1 | 49 | | 0.561911 | | 3 2 | 2 1 | 50 | | 0.229779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.348229 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.174120 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.174120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.173814 Printed all double excitations greater than 0.098939 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= 0.381800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348717 9.489062 2 0.357195 9.719767 3 0.382255 10.401679 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= 0.382255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348715 9.489006 2 0.357198 9.719853 3 0.382252 10.401598 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.143702237999122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8650 % Double Excitation Contribution (+/-): 1.5287 % / 21.6063 % ||T1||/||T2|| : 1.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.566680 | | 2 3 | 2 1 | 81 | | -0.234742 | | 3 2 | 1 1 | 49 | | 0.566680 | | 3 2 | 2 1 | 50 | | 0.234742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.341500 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.172584 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.172584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.175345 Printed all double excitations greater than 0.096198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0234 % Double Excitation Contribution (+/-): 1.0190 % / 2.9576 % ||T1||/||T2|| : 4.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.630718 | | 2 3 | 2 1 | 81 | | 0.260230 | | 3 2 | 1 1 | 49 | | 0.630718 | | 3 2 | 2 1 | 50 | | 0.260230 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040224 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1881 % Double Excitation Contribution (+/-): 1.4728 % / 23.3391 % ||T1||/||T2|| : 1.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.560706 | | 2 3 | 2 1 | 81 | | -0.229091 | | 3 2 | 1 1 | 49 | | 0.560706 | | 3 2 | 2 1 | 50 | | 0.229091 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.351711 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.175925 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.175925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.173422 Printed all double excitations greater than 0.099623 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= 0.357198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348976 9.496126 2 0.357300 9.722639 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= 0.357300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348977 9.496134 2 0.357301 9.722658 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.168652803823420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2003 % Double Excitation Contribution (+/-): 1.5116 % / 21.2881 % ||T1||/||T2|| : 1.8401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.567954 | | 2 3 | 2 1 | 81 | | -0.235155 | | 3 2 | 1 1 | 49 | | 0.567954 | | 3 2 | 2 1 | 50 | | 0.235155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.338696 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.171221 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.171221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.175727 Printed all double excitations greater than 0.095498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0504 % Double Excitation Contribution (+/-): 1.0131 % / 2.9365 % ||T1||/||T2|| : 4.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.630846 | | 2 3 | 2 1 | 81 | | 0.260171 | | 3 2 | 1 1 | 49 | | 0.630846 | | 3 2 | 2 1 | 50 | | 0.260171 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.039980 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.039980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039747 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349056 9.498301 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.176897779181218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2958 % Double Excitation Contribution (+/-): 1.5059 % / 21.1984 % ||T1||/||T2|| : 1.8451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.568327 | | 2 3 | 2 1 | 81 | | -0.235241 | | 3 2 | 1 1 | 49 | | 0.568327 | | 3 2 | 2 1 | 50 | | 0.235241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.337910 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.170842 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.170842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.175836 Printed all double excitations greater than 0.095298 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1426384174 Total MP2 energy: -124.5017447335 Total CC2 energy: -124.5088770497 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3407741 | 9.27294 | 74791.270 | 95.97 | | ^1A1 | 2 | 0.3575876 | 9.73045 | 78481.400 | 93.03 | | ^1A1 | 3 | 0.3678254 | 10.00904 | 80728.339 | 96.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2984586 | 8.12147 | 65504.085 | 99.34 | | ^3A1 | 2 | 0.3366195 | 9.15988 | 73879.432 | 98.72 | | ^3A1 | 3 | 0.3428756 | 9.33012 | 75252.493 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2264236 | 6.16130 | 49694.242 | 96.81 | | ^1B1 | 2 | 0.4037169 | 10.98570 | 88605.620 | 96.57 | | ^1B1 | 3 | 0.4716665 | 12.83470 | 103518.822 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1176347 | 3.20100 | 25817.828 | 99.67 | | ^3B1 | 2 | 0.3934759 | 10.70702 | 86357.968 | 99.23 | | ^3B1 | 3 | 0.4439573 | 12.08069 | 97437.354 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2264236 | 6.16130 | 49694.242 | 96.81 | | ^1B2 | 2 | 0.4037169 | 10.98570 | 88605.620 | 96.57 | | ^1B2 | 3 | 0.4716665 | 12.83470 | 103518.822 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1176347 | 3.20100 | 25817.828 | 99.67 | | ^3B2 | 2 | 0.3934759 | 10.70702 | 86357.968 | 99.23 | | ^3B2 | 3 | 0.4439573 | 12.08069 | 97437.354 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3575859 | 9.73041 | 78481.038 | 91.80 | | ^1A2 | 2 | 0.3583394 | 9.75091 | 78646.414 | 92.40 | | ^1A2 | 3 | 0.5293304 | 14.40381 | 116174.601 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3504470 | 9.53615 | 76914.227 | 97.47 | | ^3A2 | 2 | 0.3578620 | 9.73792 | 78541.633 | 97.23 | | ^3A2 | 3 | 0.5229800 | 14.23101 | 114780.852 | 99.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1681029445 2 ^1A1 -124.1512894774 3 ^1A1 -124.1410516707 1 ^3A1 -124.2104184750 2 ^3A1 -124.1722575856 3 ^3A1 -124.1660014617 1 ^1B1 -124.2824534224 2 ^1B1 -124.1051601342 3 ^1B1 -124.0372105880 1 ^3B1 -124.3912423677 2 ^3B1 -124.1154011913 3 ^3B1 -124.0649197933 1 ^1B2 -124.2824534224 2 ^1B2 -124.1051601342 3 ^1B2 -124.0372105880 1 ^3B2 -124.3912423677 2 ^3B2 -124.1154011913 3 ^3B2 -124.0649197933 1 ^1A2 -124.1512911256 2 ^1A2 -124.1505376158 3 ^1A2 -123.9795466129 1 ^3A2 -124.1584300416 2 ^3A2 -124.1510150345 3 ^3A2 -123.9858970010 Total SCF energy: -124.1426384174 Total RSTAR energy: -124.5088770497 Total CCSD energy: -124.5104590151 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3482111 | 9.47531 | 76423.502 | 94.89 | | ^1A1 | 2 | 0.3678791 | 10.01050 | 80740.128 | 85.41 | | ^1A1 | 3 | 0.3688302 | 10.03638 | 80948.875 | 92.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3052473 | 8.30620 | 66994.029 | 99.00 | | ^3A1 | 2 | 0.3450172 | 9.38840 | 75722.519 | 98.91 | | ^3A1 | 3 | 0.3534737 | 9.61851 | 77578.506 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2279949 | 6.20406 | 50039.088 | 94.53 | | ^1B1 | 2 | 0.4058453 | 11.04361 | 89072.748 | 92.52 | | ^1B1 | 3 | 0.4822280 | 13.12209 | 105836.809 | 89.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1242359 | 3.38063 | 27266.634 | 99.47 | | ^3B1 | 2 | 0.3991330 | 10.86096 | 87599.557 | 98.75 | | ^3B1 | 3 | 0.4537670 | 12.34763 | 99590.347 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2279949 | 6.20406 | 50039.088 | 94.53 | | ^1B2 | 2 | 0.4058453 | 11.04361 | 89072.748 | 92.52 | | ^1B2 | 3 | 0.4822280 | 13.12209 | 105836.809 | 89.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1242359 | 3.38063 | 27266.634 | 99.47 | | ^3B2 | 2 | 0.3991330 | 10.86096 | 87599.557 | 98.75 | | ^3B2 | 3 | 0.4537670 | 12.34763 | 99590.347 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3678799 | 10.01052 | 80740.312 | 81.60 | | ^1A2 | 2 | 0.3756162 | 10.22104 | 82438.230 | 93.22 | | ^1A2 | 3 | 0.4247304 | 11.55750 | 93217.547 | 27.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3650565 | 9.93369 | 80120.636 | 97.74 | | ^3A2 | 2 | 0.3654837 | 9.94532 | 80214.402 | 92.60 | | ^3A2 | 3 | 0.4176861 | 11.36582 | 91671.509 | 44.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1622479168 2 ^1A1 -124.1425799216 3 ^1A1 -124.1416287974 1 ^3A1 -124.2052117557 2 ^3A1 -124.1654418291 3 ^3A1 -124.1569853314 1 ^1B1 -124.2824641535 2 ^1B1 -124.1046137103 3 ^1B1 -124.0282310266 1 ^3B1 -124.3862230867 2 ^3B1 -124.1113260596 3 ^3B1 -124.0566920013 1 ^1B2 -124.2824641535 2 ^1B2 -124.1046137103 3 ^1B2 -124.0282310266 1 ^3B2 -124.3862230867 2 ^3B2 -124.1113260596 3 ^3B2 -124.0566920013 1 ^1A2 -124.1425790815 2 ^1A2 -124.1348427977 3 ^1A2 -124.0857286159 1 ^3A2 -124.1454025351 2 ^3A2 -124.1449753037 3 ^3A2 -124.0927728836 Total SCF energy: -124.1426384174 Total RSTAR energy: -124.5104590151 Total CC3 energy: -124.5259539349 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3389734 | 9.22394 | 74396.060 | 93.00 | | ^1A1 | 2 | 0.3553686 | 9.67007 | 77994.399 | 74.57 | | ^1A1 | 3 | 0.3631227 | 9.88107 | 79696.229 | 89.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2988896 | 8.13320 | 65598.693 | 98.65 | | ^3A1 | 2 | 0.3407772 | 9.27302 | 74791.958 | 98.32 | | ^3A1 | 3 | 0.3483009 | 9.47775 | 76443.213 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2262874 | 6.15759 | 49664.342 | 93.68 | | ^1B1 | 2 | 0.3997133 | 10.87675 | 87726.918 | 90.23 | | ^1B1 | 3 | 0.4659960 | 12.68040 | 102274.300 | 76.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1253475 | 3.41088 | 27510.590 | 99.34 | | ^3B1 | 2 | 0.3937038 | 10.71322 | 86407.987 | 98.34 | | ^3B1 | 3 | 0.4396015 | 11.96217 | 96481.375 | 91.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2262874 | 6.15759 | 49664.342 | 93.68 | | ^1B2 | 2 | 0.3997133 | 10.87675 | 87726.918 | 90.23 | | ^1B2 | 3 | 0.4659960 | 12.68040 | 102274.300 | 76.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1253475 | 3.41088 | 27510.590 | 99.34 | | ^3B2 | 2 | 0.3937038 | 10.71322 | 86407.987 | 98.34 | | ^3B2 | 3 | 0.4396015 | 11.96217 | 96481.375 | 91.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3553675 | 9.67004 | 77994.149 | 68.08 | | ^1A2 | 2 | 0.3658035 | 9.95402 | 80284.582 | 88.36 | | ^1A2 | 3 | 0.3951930 | 10.75375 | 86734.846 | 30.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3490562 | 9.49830 | 76608.970 | 77.30 | | ^3A2 | 2 | 0.3573011 | 9.72266 | 78418.533 | 96.05 | | ^3A2 | 3 | 0.3822517 | 10.40160 | 83894.550 | 75.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1869805405 2 ^1A1 -124.1705853042 3 ^1A1 -124.1628311952 1 ^3A1 -124.2270642945 2 ^3A1 -124.1851766966 3 ^3A1 -124.1776530248 1 ^1B1 -124.2996665387 2 ^1B1 -124.1262406806 3 ^1B1 -124.0599579305 1 ^3B1 -124.4006064642 2 ^3B1 -124.1322501755 3 ^3B1 -124.0863524421 1 ^1B2 -124.2996665387 2 ^1B2 -124.1262406806 3 ^1B2 -124.0599579305 1 ^3B2 -124.4006064642 2 ^3B2 -124.1322501755 3 ^3B2 -124.0863524421 1 ^1A2 -124.1705864389 2 ^1A2 -124.1601504601 3 ^1A2 -124.1307608970 1 ^3A2 -124.1768977792 2 ^3A2 -124.1686528038 3 ^3A2 -124.1437022380 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 57079.763 14488.244 Date and time (Linux) : Wed Jan 22 17:26:06 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 51 minutes 28 seconds Total wall time used in DALTON: 4 hours 1 minute 31 seconds Date and time (Linux) : Wed Jan 22 17:26:06 2020 Host name : nazare073.cluster