************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:43:25 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 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 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 4.95 seconds Total CPU time used in HERMIT: 5.19 seconds Total wall time used in HERMIT: 2.60 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 09:43:27 2020 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.92 seconds WALL time used in FORMSUP is 0.73 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 : 1.618 1.079 .-----------------------------------. | --- 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 09:43:28 2020 Host name : nazare086.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 : 1.70 seconds Total wall time used in SIRIUS : 1.12 seconds Date and time (Linux) : Wed Jan 22 09:43:28 2020 Host name : nazare086.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5691939430256241 Iter. 1: Coupled cluster CC2 energy : -124.5688738523858490 Iter. 2: Coupled cluster CC2 energy : -124.5742587971176647 Iter. 3: Coupled cluster CC2 energy : -124.5765115365539373 Iter. 4: Coupled cluster CC2 energy : -124.5765391240465192 Iter. 5: Coupled cluster CC2 energy : -124.5765477770519141 Iter. 6: Coupled cluster CC2 energy : -124.5765764048258575 Iter. 7: Coupled cluster CC2 energy : -124.5765803417841369 Iter. 8: Coupled cluster CC2 energy : -124.5765790174141472 Iter. 9: Coupled cluster CC2 energy : -124.5765789186664989 Iter. 10: Coupled cluster CC2 energy : -124.5765789208845860 CC2 energy converged to within 0.10D-07 is -124.576578920885 Final 2-norm of the CC vector function: 2.31391103D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1426384174 Total MP2 energy: -124.5691939430 Total CC2 energy: -124.5765789209 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412195063 9.2850550864 2 0.3572790362 9.7220571238 3 0.3684512692 10.0260690502 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.235359414566091 @@ 1 2 -124.219299884700561 @@ 1 3 -124.208127651634655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9147 % Double Excitation Contribution : 4.0853 % ||T1||/||T2|| : 4.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.693341 | | 1 1 | 2 5 | 222 | | -0.508647 | | 2 2 | 1 1 | 276 | | -0.268307 | | 3 3 | 1 1 | 307 | | -0.268317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.053375 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.055970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.195872 Printed all double excitations greater than 0.040424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0099 % Double Excitation Contribution : 6.9901 % ||T1||/||T2|| : 3.6477 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 | 276 | | -0.627733 | | 2 2 | 2 1 | 277 | | -0.252221 | | 3 3 | 1 1 | 307 | | 0.627723 | | 3 3 | 2 1 | 308 | | 0.252203 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.077918 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.063581 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.077919 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.063579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192883 Printed all double excitations greater than 0.052878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5400 % Double Excitation Contribution : 3.4600 % ||T1||/||T2|| : 5.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.510491 | | 1 1 | 2 5 | 222 | | 0.791683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.039177 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.067278 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.042184 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.037924 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.039554 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037202 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2990503925 8.1375751287 2 0.3370041157 9.1703484718 3 0.3429234655 9.3314221737 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.277528528375811 @@ 1 2 -124.239574805216265 @@ 1 3 -124.233655455406151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3395 % Double Excitation Contribution (+/-): 0.1854 % / 0.4751 % ||T1||/||T2|| : 12.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.779025 | | 1 1 | 2 5 | 222 | | -0.403557 | | 1 1 | 3 5 | 223 | | 0.403728 | | 1 1 | 5 5 | 225 | | 0.201055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5583 % Double Excitation Contribution (+/-): 0.6346 % / 0.8071 % ||T1||/||T2|| : 8.2682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.370993 | | 1 1 | 2 5 | 222 | | 0.576902 | | 2 2 | 1 1 | 276 | | 0.445782 | | 3 3 | 1 1 | 307 | | 0.445849 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.040649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2968 % Double Excitation Contribution (+/-): 0.7981 % / 0.9051 % ||T1||/||T2|| : 7.5969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.233858 | | 1 1 | 2 5 | 222 | | 0.527479 | | 2 2 | 1 1 | 276 | | -0.516606 | | 3 3 | 1 1 | 307 | | -0.516767 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.047264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026102 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254123086 6.1337809347 2 0.4038385108 10.9890048773 3 0.4711864439 12.8216353599 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.351166612294691 @@ 2 2 -124.172740410042678 @@ 2 3 -124.105392476971190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8187 % Double Excitation Contribution : 3.1813 % ||T1||/||T2|| : 5.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.910930 | | 2 1 | 2 5 | 126 | | 0.322708 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.035687 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.041388 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.052892 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.036994 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.036994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5724 % Double Excitation Contribution : 3.4276 % ||T1||/||T2|| : 5.3080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.349059 | | 2 1 | 2 5 | 126 | | 0.893175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.044730 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.039260 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086608 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.056913 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.047764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8631 % Double Excitation Contribution : 7.1369 % ||T1||/||T2|| : 3.6072 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 | 156 | | 0.468945 | | 1 2 | 2 1 | 157 | | -0.234547 | | 2 1 | 1 4 | 94 | | 0.728763 | | 2 1 | 2 4 | 95 | | 0.274180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.065233 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.058001 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.068694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.053430 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173380541 3.1929308734 2 0.3939608728 10.7202206737 3 0.4434592545 12.0671401556 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.459240866754925 @@ 2 2 -124.182618048075980 @@ 2 3 -124.133119666388197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6608 % Double Excitation Contribution (+/-): 0.0794 % / 0.2598 % ||T1||/||T2|| : 17.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.879628 | | 2 1 | 2 5 | 126 | | 0.450580 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.013841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2244 % Double Excitation Contribution (+/-): 0.1783 % / 0.5973 % ||T1||/||T2|| : 11.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.457238 | | 2 1 | 2 5 | 126 | | 0.850782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.032025 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.019083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5882 % Double Excitation Contribution (+/-): 0.7146 % / 1.6972 % ||T1||/||T2|| : 6.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.870257 | | 2 1 | 2 4 | 95 | | 0.391698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.035425 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038263 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.037948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031060 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254123086 6.1337809347 2 0.4038385108 10.9890048773 3 0.4711864439 12.8216353599 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.351166612294691 @@ 3 2 -124.172740410042962 @@ 3 3 -124.105392476971190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8187 % Double Excitation Contribution : 3.1813 % ||T1||/||T2|| : 5.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.910930 | | 3 1 | 2 5 | 126 | | 0.322708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.035687 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.041388 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.052892 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.036994 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.036994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5724 % Double Excitation Contribution : 3.4276 % ||T1||/||T2|| : 5.3080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.349059 | | 3 1 | 2 5 | 126 | | 0.893175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.044730 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.039260 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086608 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.056913 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.047764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8631 % Double Excitation Contribution : 7.1369 % ||T1||/||T2|| : 3.6072 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 | 172 | | 0.468945 | | 1 3 | 2 1 | 173 | | -0.234547 | | 3 1 | 1 4 | 94 | | 0.728763 | | 3 1 | 2 4 | 95 | | 0.274180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.068694 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.058001 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.065233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.192731 Printed all double excitations greater than 0.053430 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173380541 3.1929308734 2 0.3939608728 10.7202206737 3 0.4434592545 12.0671401556 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.459240866754925 @@ 3 2 -124.182618048076222 @@ 3 3 -124.133119666388211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6608 % Double Excitation Contribution (+/-): 0.0794 % / 0.2598 % ||T1||/||T2|| : 17.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.879628 | | 3 1 | 2 5 | 126 | | 0.450580 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.013841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2244 % Double Excitation Contribution (+/-): 0.1783 % / 0.5973 % ||T1||/||T2|| : 11.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.457238 | | 3 1 | 2 5 | 126 | | 0.850782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.032025 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.019083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5882 % Double Excitation Contribution (+/-): 0.7146 % / 1.6972 % ||T1||/||T2|| : 6.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.870257 | | 3 1 | 2 4 | 95 | | 0.391698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.037948 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.038263 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.035425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031060 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3572780735 9.7220309266 2 0.3580211326 9.7422505950 3 0.5301559546 14.4262773727 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.219300847428315 @@ 4 2 -124.218557788263496 @@ 4 3 -124.046422966251981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7898 % Double Excitation Contribution : 8.2102 % ||T1||/||T2|| : 3.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.623601 | | 2 3 | 2 1 | 113 | | 0.250547 | | 3 2 | 1 1 | 81 | | 0.623601 | | 3 2 | 2 1 | 82 | | 0.250547 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.074010 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.074010 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.080799 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.080799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3844 % Double Excitation Contribution : 7.6156 % ||T1||/||T2|| : 3.4830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.625731 | | 2 3 | 2 1 | 113 | | 0.250055 | | 3 2 | 1 1 | 81 | | -0.625731 | | 3 2 | 2 1 | 82 | | -0.250055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.071255 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.071255 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.071255 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.071255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192234 Printed all double excitations greater than 0.055193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1686 % Double Excitation Contribution : 4.8314 % ||T1||/||T2|| : 4.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.969115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.134791 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.073560 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.057620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.043961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3501439010 9.5279002182 2 0.3575424359 9.7292245940 3 0.5238416721 14.2544570058 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.226435019908806 @@ 4 2 -124.219036485008559 @@ 4 3 -124.052737248742829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4598 % Double Excitation Contribution (+/-): 0.7231 % / 1.8171 % ||T1||/||T2|| : 6.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.640470 | | 2 3 | 2 1 | 113 | | 0.255918 | | 3 2 | 1 1 | 81 | | 0.640470 | | 3 2 | 2 1 | 82 | | 0.255918 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034602 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2191 % Double Excitation Contribution (+/-): 0.7526 % / 2.0283 % ||T1||/||T2|| : 5.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.642319 | | 2 3 | 2 1 | 113 | | 0.255339 | | 3 2 | 1 1 | 81 | | -0.642319 | | 3 2 | 2 1 | 82 | | -0.255339 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040044 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.040044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3735 % Double Excitation Contribution (+/-): 0.1244 % / 0.5020 % ||T1||/||T2|| : 12.5948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989938 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.028056 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.019979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015830 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5765789208845860 Iter. 1: Coupled cluster CCSD energy : -124.5683361744410149 Iter. 2: Coupled cluster CCSD energy : -124.5770211629392747 Iter. 3: Coupled cluster CCSD energy : -124.5807570441372434 Iter. 4: Coupled cluster CCSD energy : -124.5800602066338172 Iter. 5: Coupled cluster CCSD energy : -124.5801081413916336 Iter. 6: Coupled cluster CCSD energy : -124.5800712990081678 Iter. 7: Coupled cluster CCSD energy : -124.5800633114927223 Iter. 8: Coupled cluster CCSD energy : -124.5800607838626206 Iter. 9: Coupled cluster CCSD energy : -124.5800608604296542 Iter. 10: Coupled cluster CCSD energy : -124.5800601504436429 Iter. 11: Coupled cluster CCSD energy : -124.5800601353519568 Iter. 12: Coupled cluster CCSD energy : -124.5800601036224577 Iter. 13: Coupled cluster CCSD energy : -124.5800601116252579 CCSD energy converged to within 0.10D-07 is -124.580060111625 Final 2-norm of the CC vector function: 4.75443962D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1426384174 Total RSTAR energy: -124.5765789209 Total CCSD energy: -124.5800601116 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3486789892 9.4880379397 2 0.3683874852 10.0243333988 3 0.3696673426 10.0591600904 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.231381122475028 @@ 1 2 -124.211672626392797 @@ 1 3 -124.210392768988214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9686 % Double Excitation Contribution : 5.0314 % ||T1||/||T2|| : 4.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.708845 | | 1 1 | 2 5 | 222 | | -0.578522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.066869 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.062130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.194904 Printed all double excitations greater than 0.044861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3783 % Double Excitation Contribution : 13.6217 % ||T1||/||T2|| : 2.5182 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 | 276 | | -0.598430 | | 2 2 | 2 1 | 277 | | -0.242154 | | 3 3 | 1 1 | 307 | | 0.598430 | | 3 3 | 2 1 | 308 | | 0.242154 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.130847 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.130401 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.130847 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.130401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.185880 Printed all double excitations greater than 0.073815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4609 % Double Excitation Contribution : 7.5391 % ||T1||/||T2|| : 3.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.609745 | | 1 1 | 2 5 | 222 | | 0.711193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.060338 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.078517 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.106280 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.106280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.054915 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3055264907 8.3137987241 2 0.3454200795 9.3993584975 3 0.3534067838 9.6166877751 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.274533620950223 @@ 1 2 -124.234640032110093 @@ 1 3 -124.226653327870977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0133 % Double Excitation Contribution (+/-): 0.1917 % / 0.7950 % ||T1||/||T2|| : 10.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.771513 | | 1 1 | 2 5 | 222 | | -0.418450 | | 1 1 | 3 5 | 223 | | 0.403378 | | 1 1 | 5 5 | 225 | | 0.203955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.022945 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.022441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9091 % Double Excitation Contribution (+/-): 0.2193 % / 0.8716 % ||T1||/||T2|| : 9.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.462337 | | 1 1 | 2 5 | 222 | | 0.762870 | | 2 2 | 1 1 | 276 | | 0.239807 | | 3 3 | 1 1 | 307 | | 0.239814 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023347 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.023786 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.023786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9923 % Double Excitation Contribution (+/-): 0.7787 % / 1.2291 % ||T1||/||T2|| : 6.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.265723 | | 2 2 | 1 1 | 276 | | -0.606654 | | 2 2 | 2 1 | 277 | | -0.240770 | | 3 3 | 1 1 | 307 | | -0.606785 | | 3 3 | 2 1 | 308 | | -0.240822 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.035408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028339 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269198498 6.1748032175 2 0.4059375756 11.0461233355 3 0.4821926725 13.1211300738 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.353140261834568 @@ 2 2 -124.174122536003978 @@ 2 3 -124.097867439156957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6463 % Double Excitation Contribution : 5.3537 % ||T1||/||T2|| : 4.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.899260 | | 2 1 | 2 5 | 126 | | 0.325823 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.062517 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.092959 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.052272 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7156 % Double Excitation Contribution : 7.2844 % ||T1||/||T2|| : 3.5676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.343989 | | 2 1 | 2 5 | 126 | | 0.871286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.067052 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.131782 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118352 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.081397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0850 % Double Excitation Contribution : 9.9150 % ||T1||/||T2|| : 3.0142 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 | 156 | | 0.396093 | | 1 2 | 2 1 | 157 | | -0.226748 | | 2 1 | 1 4 | 94 | | 0.747287 | | 2 1 | 2 4 | 95 | | 0.287663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.093821 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.088149 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.066639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.189826 Printed all double excitations greater than 0.062976 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233770854 3.3572612724 2 0.3993901187 10.8679579699 3 0.4535763853 12.3424412902 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.456683026266944 @@ 2 2 -124.180669992916293 @@ 2 3 -124.126483726278664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4807 % Double Excitation Contribution (+/-): 0.0770 % / 0.4423 % ||T1||/||T2|| : 13.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.878760 | | 2 1 | 2 5 | 126 | | 0.450085 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022519 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7705 % Double Excitation Contribution (+/-): 0.1680 % / 1.0615 % ||T1||/||T2|| : 8.9629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.457952 | | 2 1 | 2 5 | 126 | | 0.852636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048403 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.035169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4891 % Double Excitation Contribution (+/-): 0.5237 % / 1.9871 % ||T1||/||T2|| : 6.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.867620 | | 2 1 | 2 4 | 95 | | 0.393326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.009969 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.009344 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.007526 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.016644 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.008065 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.022471 | | 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009242 | | 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.019970 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.012616 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.028658 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.009636 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.026026 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.021816 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.021052 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.023352 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.008754 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.008951 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.013252 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.015925 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.011155 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.013267 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.008489 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.010109 | | 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006785 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.018742 | | 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.015064 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.010824 | | 2 1 1 1 | 7 32 2 3 | 38 142 | (-) 31904 | 0.008429 | | 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010690 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015020 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.008125 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.007800 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010724 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.012708 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.006884 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.007669 | | 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | -0.009570 | | 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.008238 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016707 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.012328 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.015161 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.023119 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.024086 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.016732 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.017567 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | 0.013139 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.011357 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.010380 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | -0.015444 | | 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.010790 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.009950 | | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.008081 | | 2 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | -0.009753 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.015029 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.029223 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (+) 42096 | 0.006923 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.015211 | | 2 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | -0.008639 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.013849 | | 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | -0.008914 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.012786 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.011423 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.009893 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.009664 | | 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.007506 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.006357 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.006739 | | 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007782 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.006831 | | 1 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | -0.006882 | | 1 1 2 1 | 5 30 1 3 | 160 140 | (-) 31574 | 0.007120 | | 1 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | 0.006921 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.025153 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.009871 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.011967 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.015945 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | 0.011102 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | -0.013183 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | -0.009067 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | 0.010239 | | 1 1 2 1 | 51 31 1 3 | 206 141 | (-) 31846 | -0.008417 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024178 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.008901 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024799 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016047 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.006605 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.013135 | | 1 1 2 1 | 15 23 1 4 | 170 188 | (+) 42432 | 0.006528 | | 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.010327 | | 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | -0.006831 | | 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | 0.012437 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016732 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009893 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009636 | | 4 3 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006882 | | 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.010790 | | 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007782 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.020663 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.011437 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.007601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.006338 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269198498 6.1748032175 2 0.4059375756 11.0461233355 3 0.4821926725 13.1211300738 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.353140261834554 @@ 3 2 -124.174122536003864 @@ 3 3 -124.097867439156929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6463 % Double Excitation Contribution : 5.3537 % ||T1||/||T2|| : 4.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.899260 | | 3 1 | 2 5 | 126 | | 0.325823 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.062517 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.092959 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.052272 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7156 % Double Excitation Contribution : 7.2844 % ||T1||/||T2|| : 3.5676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.343989 | | 3 1 | 2 5 | 126 | | 0.871286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.067052 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.131782 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118352 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.081397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0850 % Double Excitation Contribution : 9.9150 % ||T1||/||T2|| : 3.0142 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 | 172 | | 0.396093 | | 1 3 | 2 1 | 173 | | -0.226748 | | 3 1 | 1 4 | 94 | | 0.747287 | | 3 1 | 2 4 | 95 | | 0.287663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.093821 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.088149 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.066639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.189826 Printed all double excitations greater than 0.062976 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233770854 3.3572612724 2 0.3993901187 10.8679579699 3 0.4535763853 12.3424412902 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.456683026266930 @@ 3 2 -124.180669992916179 @@ 3 3 -124.126483726278636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4807 % Double Excitation Contribution (+/-): 0.0770 % / 0.4423 % ||T1||/||T2|| : 13.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.878760 | | 3 1 | 2 5 | 126 | | 0.450085 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022519 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7705 % Double Excitation Contribution (+/-): 0.1680 % / 1.0615 % ||T1||/||T2|| : 8.9629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.457952 | | 3 1 | 2 5 | 126 | | 0.852636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048403 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.035169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4891 % Double Excitation Contribution (+/-): 0.5237 % / 1.9871 % ||T1||/||T2|| : 6.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.867620 | | 3 1 | 2 4 | 95 | | 0.393326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.009969 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.009344 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.007526 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.016644 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.008065 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.022471 | | 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009242 | | 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.019970 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.012616 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.028658 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.009636 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.026026 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.021816 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.025153 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.009871 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.011967 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.015945 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.011102 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.013183 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.009067 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.010239 | | 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006831 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.018742 | | 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.015064 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.010824 | | 3 1 1 1 | 7 32 2 3 | 38 142 | (-) 31904 | 0.008429 | | 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010690 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.012708 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.006884 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.007669 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015020 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.008125 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.007800 | | 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | -0.009570 | | 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.008238 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016707 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.012328 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.015161 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.023119 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.024086 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.016732 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.017567 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | 0.013139 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.011357 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.010380 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | -0.015444 | | 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.010790 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.029223 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.015211 | | 3 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | -0.008639 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.009950 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.008081 | | 3 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | -0.009753 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.013849 | | 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | -0.008914 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.012786 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.011423 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.009893 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.009664 | | 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.007506 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.006357 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.006739 | | 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007782 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.006831 | | 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.010327 | | 4 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | 0.006882 | | 4 1 2 1 | 5 30 1 3 | 160 140 | (-) 31574 | 0.007120 | | 4 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | 0.006921 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.023352 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.008951 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.015925 | | 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | -0.013267 | | 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | 0.010109 | | 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | -0.006785 | | 1 1 3 1 | 35 31 1 3 | 206 141 | (-) 31846 | -0.008417 | | 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | 0.012437 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024178 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.008901 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024799 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016047 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.006605 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.013135 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016732 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009893 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009636 | | 4 2 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006882 | | 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | -0.011155 | | 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.008489 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.015029 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.020663 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (+) 94368 | -0.006923 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.011437 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010724 | | 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.010790 | | 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007782 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.021052 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.008754 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.013252 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (+) 94593 | -0.006528 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.007601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.006338 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683882444 10.0243540557 2 0.3755517511 10.2192829901 3 0.4276334710 11.6364986803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.211671867265039 @@ 4 2 -124.204508360518915 @@ 4 3 -124.152426640631305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9014 % Double Excitation Contribution : 17.0986 % ||T1||/||T2|| : 2.2019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.586273 | | 2 3 | 2 1 | 113 | | 0.237204 | | 3 2 | 1 1 | 81 | | 0.586273 | | 3 2 | 2 1 | 82 | | 0.237204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.256345 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.127737 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.127737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.182100 Printed all double excitations greater than 0.082701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2765 % Double Excitation Contribution : 6.7235 % ||T1||/||T2|| : 3.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.626860 | | 2 3 | 2 1 | 113 | | 0.250995 | | 3 2 | 1 1 | 81 | | -0.626860 | | 3 2 | 2 1 | 82 | | -0.250995 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.011934 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.024554 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.014919 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.013659 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.010377 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.011934 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.024554 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.014919 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.013659 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.010377 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.024554 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.013659 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.014919 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.010377 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.011934 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024554 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.013659 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.014919 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.010377 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.011934 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.016436 | | 4 1 1 1 | 13 47 2 3 | 29 157 | 73257 | -0.010528 | | 4 1 1 1 | 12 47 4 3 | 60 157 | 73288 | 0.010528 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.027587 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.011650 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.013613 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.032464 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.010635 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.032685 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.016216 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.037374 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016436 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.035051 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.025926 | | 4 1 1 1 | 3 27 5 4 | 67 192 | 78265 | 0.010528 | | 4 1 1 1 | 7 27 5 4 | 71 192 | 78269 | 0.010487 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.050340 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.021130 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.028213 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023362 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.018167 | | 4 1 1 1 | 11 29 4 4 | 59 194 | 78541 | -0.012086 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.015393 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.021071 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.010930 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.013103 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.010487 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.020730 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.010930 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.010902 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.012830 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.019622 | | 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | 0.012089 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016436 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.035051 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.025926 | | 4 1 1 1 | 6 46 1 5 | 6 266 | 88712 | 0.010528 | | 4 1 1 1 | 10 46 1 5 | 10 266 | 88716 | -0.010487 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.050340 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.021130 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.028213 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023362 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.018167 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.015393 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.026819 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.016097 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.011742 | | 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | -0.014943 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.010387 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.012830 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | 0.011875 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.019622 | | 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | -0.012089 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | -0.011875 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.027587 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.011650 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.013613 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.032464 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.010635 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.050340 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.020790 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033662 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.031041 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.021624 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.012216 | | 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.011267 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.020730 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.010930 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.010902 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.016436 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.050340 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.020790 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033662 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.031041 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.021624 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012216 | | 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | 0.011267 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.026819 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.016097 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.011742 | | 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | 0.014943 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.010387 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.032685 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.016216 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.037374 | | 2 1 3 1 | 29 47 1 5 | 140 267 | 88988 | 0.012086 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.021071 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.010930 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.013103 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.010487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.193160 Printed all double excitations greater than 0.010372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5421 % Double Excitation Contribution : 73.4579 % ||T1||/||T2|| : 0.6011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.209366 | | 3 2 | 1 1 | 81 | | 0.209366 | | 4 1 | 1 5 | 65 | | -0.388255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.679523 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.329229 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.329229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.103038 Printed all double excitations greater than 0.171415 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3649775943 9.9315455467 2 0.3661610233 9.9637482886 3 0.4207122283 11.4481620864 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.215082517318947 @@ 4 2 -124.213899088294511 @@ 4 3 -124.159347883313586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7565 % Double Excitation Contribution (+/-): 0.5956 % / 1.6480 % ||T1||/||T2|| : 6.6009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.638653 | | 2 3 | 2 1 | 113 | | 0.256533 | | 3 2 | 1 1 | 81 | | 0.638653 | | 3 2 | 2 1 | 82 | | 0.256533 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.007456 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.010099 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011831 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.007269 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006630 | | 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | -0.006051 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012342 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007612 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006797 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012342 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006797 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007612 | | 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.006051 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.007456 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.010099 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011831 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006630 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.007269 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.009917 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.014324 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.006172 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.007061 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.013036 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.016801 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.015376 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.016959 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.011312 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.008333 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.023193 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.019309 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.008063 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.016398 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.018041 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.012415 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013376 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.019856 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.008656 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009345 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013513 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008951 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.011688 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007104 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008849 | | 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.006363 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.008034 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009969 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006471 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008681 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006589 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.010099 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.006212 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.008063 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.016398 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.018041 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.012415 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013376 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.019856 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.008656 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013513 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.011688 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008849 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.008034 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.010910 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.013861 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.010658 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.008433 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.006283 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006158 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.007589 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009345 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006589 | | 4 1 1 1 | 4 53 2 5 | 20 273 | (-) 89720 | -0.006040 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.010099 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.006212 | | 3 1 2 1 | 1 34 1 4 | 81 199 | (-) 79273 | -0.006040 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.009917 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.014324 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.006172 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.007061 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.013036 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.016801 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024592 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.009823 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016891 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.016052 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010972 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006316 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008681 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024592 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.009823 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016891 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.016052 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010972 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006316 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.010910 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.013861 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.010658 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.008433 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.006283 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006158 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007589 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.015376 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.016959 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.011312 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008333 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.023193 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.019309 | | 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | -0.006363 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009969 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006471 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008951 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.005991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2991 % Double Excitation Contribution (+/-): 0.6672 % / 6.0337 % ||T1||/||T2|| : 3.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.626668 | | 2 3 | 2 1 | 113 | | 0.251916 | | 3 2 | 1 1 | 81 | | -0.626668 | | 3 2 | 2 1 | 82 | | -0.251916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.160381 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.082406 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.082406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193183 Printed all double excitations greater than 0.051772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8373 % Double Excitation Contribution (+/-): 1.1268 % / 58.0359 % ||T1||/||T2|| : 0.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.415880 | | 2 3 | 2 1 | 113 | | 0.158411 | | 3 2 | 1 1 | 81 | | -0.415880 | | 3 2 | 2 1 | 82 | | -0.158411 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.591442 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.300104 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.300104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.127808 Printed all double excitations greater than 0.153835 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5800601116252579 Iter. 1: Coupled cluster CC3 energy : -124.5959645612502698 Iter. 2: Coupled cluster CC3 energy : -124.5952907151319096 Iter. 3: Coupled cluster CC3 energy : -124.5960283398160584 Iter. 4: Coupled cluster CC3 energy : -124.5963354246247121 Iter. 5: Coupled cluster CC3 energy : -124.5963032778155082 Iter. 6: Coupled cluster CC3 energy : -124.5962936923922655 Iter. 7: Coupled cluster CC3 energy : -124.5962975636246739 Iter. 8: Coupled cluster CC3 energy : -124.5962964533461133 Iter. 9: Coupled cluster CC3 energy : -124.5962964315500585 Iter. 10: Coupled cluster CC3 energy : -124.5962964407489153 CC3 energy converged to within 0.10D-07 is -124.596296440749 Final 2-norm of the CC vector function: 2.36230243D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1426384174 Total RSTAR energy: -124.5800601116 Total CC3 energy: -124.5962964407 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.369667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3388439857 9.2204138831 2 0.3546812840 9.6513686918 3 0.3633931809 9.8884314652 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.257452455013507 @@ 1 2 -124.241615156721096 @@ 1 3 -124.232903259833648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9756 % Double Excitation Contribution : 7.0244 % ||T1||/||T2|| : 3.6381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.735433 | | 1 1 | 2 5 | 222 | | -0.522348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076067 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.066691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.192848 Printed all double excitations greater than 0.053007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0491 % Double Excitation Contribution : 25.9509 % ||T1||/||T2|| : 1.6892 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 | 276 | | -0.546422 | | 2 2 | 2 1 | 277 | | -0.229642 | | 3 3 | 1 1 | 307 | | 0.546422 | | 3 3 | 2 1 | 308 | | 0.229642 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.202357 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.197467 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.202357 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.197467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.172104 Printed all double excitations greater than 0.101884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4464 % Double Excitation Contribution : 10.5536 % ||T1||/||T2|| : 2.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.517500 | | 1 1 | 2 5 | 222 | | 0.760119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.085783 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.070316 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.134421 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.070316 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.134421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.189152 Printed all double excitations greater than 0.064973 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= 0.363393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338888 9.221614 2 0.354725 9.652570 3 0.363418 9.889102 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.232878627725498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9805 % Double Excitation Contribution : 7.0195 % ||T1||/||T2|| : 3.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.735293 | | 1 1 | 2 5 | 222 | | -0.522553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076037 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.066677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.192853 Printed all double excitations greater than 0.052989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0675 % Double Excitation Contribution : 25.9325 % ||T1||/||T2|| : 1.6900 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 | 276 | | -0.546499 | | 2 2 | 2 1 | 277 | | -0.229659 | | 3 3 | 1 1 | 307 | | 0.546499 | | 3 3 | 2 1 | 308 | | 0.229659 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.202303 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.197434 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.202303 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.197434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.172125 Printed all double excitations greater than 0.101848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4495 % Double Excitation Contribution : 10.5505 % ||T1||/||T2|| : 2.9117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.517767 | | 1 1 | 2 5 | 222 | | 0.759943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.085758 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.070303 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.134406 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.070303 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.134406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.189155 Printed all double excitations greater than 0.064963 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= 0.354725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338951 9.223327 2 0.354793 9.654396 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.241503898923568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9912 % Double Excitation Contribution : 7.0088 % ||T1||/||T2|| : 3.6425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.735325 | | 1 1 | 2 5 | 222 | | -0.522577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076010 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.066670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1551 % Double Excitation Contribution : 25.8449 % ||T1||/||T2|| : 1.6939 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 | 276 | | -0.546882 | | 2 2 | 2 1 | 277 | | -0.229765 | | 3 3 | 1 1 | 307 | | 0.546882 | | 3 3 | 2 1 | 308 | | 0.229765 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.201808 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.196990 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.201808 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.196990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.172227 Printed all double excitations greater than 0.101676 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339067 9.226471 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339066 9.226455 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 -124.257230458833916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0119 % Double Excitation Contribution : 6.9881 % ||T1||/||T2|| : 3.6483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.735285 | | 1 1 | 2 5 | 222 | | -0.522831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.075983 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.066680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9079 Printed all single excitations greater than 0.192885 Printed all double excitations greater than 0.052870 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.353407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2987653481 8.1298186749 2 0.3408782220 9.2757682680 3 0.3479535261 9.4682970850 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.297531092682050 @@ 1 2 -124.255418218735841 @@ 1 3 -124.248342914683732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6364 % Double Excitation Contribution (+/-): 0.2816 % / 1.0820 % ||T1||/||T2|| : 8.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.775735 | | 1 1 | 2 5 | 222 | | -0.422355 | | 1 1 | 3 5 | 223 | | 0.389961 | | 1 1 | 5 5 | 225 | | 0.203377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024543 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.5272 % / 1.2258 % ||T1||/||T2|| : 7.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.442169 | | 1 1 | 2 5 | 222 | | 0.720340 | | 2 2 | 1 1 | 276 | | 0.298456 | | 3 3 | 1 1 | 307 | | 0.298473 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.031264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8608 % Double Excitation Contribution (+/-): 1.3721 % / 1.7671 % ||T1||/||T2|| : 5.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.215135 | | 1 1 | 2 5 | 222 | | 0.401468 | | 2 2 | 1 1 | 276 | | -0.556742 | | 2 2 | 2 1 | 277 | | -0.224496 | | 3 3 | 1 1 | 307 | | -0.556849 | | 3 3 | 2 1 | 308 | | -0.224541 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.058406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035436 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= 0.347954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298783 8.130309 2 0.340895 9.276220 3 0.347970 9.468738 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.248326695983337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6364 % Double Excitation Contribution (+/-): 0.2816 % / 1.0820 % ||T1||/||T2|| : 8.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.775734 | | 1 1 | 2 5 | 222 | | -0.422353 | | 1 1 | 3 5 | 223 | | 0.389961 | | 1 1 | 5 5 | 225 | | 0.203376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024543 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 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 : 9.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2487 % Double Excitation Contribution (+/-): 0.5263 % / 1.2250 % ||T1||/||T2|| : 7.4901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.442201 | | 1 1 | 2 5 | 222 | | 0.720415 | | 2 2 | 1 1 | 276 | | 0.298371 | | 3 3 | 1 1 | 307 | | 0.298388 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8634 % Double Excitation Contribution (+/-): 1.3705 % / 1.7661 % ||T1||/||T2|| : 5.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.214924 | | 1 1 | 2 5 | 222 | | 0.401150 | | 2 2 | 1 1 | 276 | | -0.556890 | | 2 2 | 2 1 | 277 | | -0.224557 | | 3 3 | 1 1 | 307 | | -0.556996 | | 3 3 | 2 1 | 308 | | -0.224602 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.058341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035421 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= 0.340895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298826 8.131482 2 0.340919 9.276870 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.255377720229873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6379 % Double Excitation Contribution (+/-): 0.2812 % / 1.0809 % ||T1||/||T2|| : 8.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.775746 | | 1 1 | 2 5 | 222 | | -0.422336 | | 1 1 | 3 5 | 223 | | 0.389977 | | 1 1 | 5 5 | 225 | | 0.203365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024533 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2506 % Double Excitation Contribution (+/-): 0.5253 % / 1.2241 % ||T1||/||T2|| : 7.4942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.442201 | | 1 1 | 2 5 | 222 | | 0.720380 | | 2 2 | 1 1 | 276 | | 0.298424 | | 3 3 | 1 1 | 307 | | 0.298440 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.031150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026453 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299043 8.137377 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299042 8.137358 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 -124.297254021863978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6465 % Double Excitation Contribution (+/-): 0.2791 % / 1.0744 % ||T1||/||T2|| : 8.5373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.775701 | | 1 1 | 2 5 | 222 | | -0.422222 | | 1 1 | 3 5 | 223 | | 0.390271 | | 1 1 | 5 5 | 225 | | 0.203329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024507 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023268 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.482193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2243541268 6.1049863441 2 0.3990157106 10.8577698070 3 0.4650793951 12.6554541077 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.371942313924578 @@ 2 2 -124.197280730147341 @@ 2 3 -124.131217045668038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6331 % Double Excitation Contribution : 6.3669 % ||T1||/||T2|| : 3.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898642 | | 2 1 | 2 5 | 126 | | 0.314003 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.069069 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100172 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054646 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193528 Printed all double excitations greater than 0.050465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1577 % Double Excitation Contribution : 9.8423 % ||T1||/||T2|| : 3.0266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.326252 | | 2 1 | 2 5 | 126 | | 0.860325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.070338 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069707 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.150829 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.133497 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.189903 Printed all double excitations greater than 0.062745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3743 % Double Excitation Contribution : 23.6257 % ||T1||/||T2|| : 1.7980 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 | 156 | | 0.190374 | | 2 1 | 1 4 | 94 | | 0.751992 | | 2 1 | 2 4 | 95 | | 0.297255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.229274 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.131776 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8792 Printed all single excitations greater than 0.174785 Printed all double excitations greater than 0.097212 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= 0.465079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224407 6.106426 2 0.399103 10.860139 3 0.465282 12.660968 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= 0.465282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224407 6.106412 2 0.399102 10.860116 3 0.465281 12.660938 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.131015525688440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6409 % Double Excitation Contribution : 6.3591 % ||T1||/||T2|| : 3.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898638 | | 2 1 | 2 5 | 126 | | 0.314107 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.069018 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100136 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054631 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193536 Printed all double excitations greater than 0.050434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1838 % Double Excitation Contribution : 9.8162 % ||T1||/||T2|| : 3.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.326500 | | 2 1 | 2 5 | 126 | | 0.860423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069884 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069703 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.150691 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.133430 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.189930 Printed all double excitations greater than 0.062662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5661 % Double Excitation Contribution : 23.4339 % ||T1||/||T2|| : 1.8076 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 | 156 | | 0.191705 | | 2 1 | 1 4 | 94 | | 0.752807 | | 2 1 | 2 4 | 95 | | 0.297500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.227540 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.130575 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.113168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8795 Printed all single excitations greater than 0.175004 Printed all double excitations greater than 0.096817 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= 0.399102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224603 6.111752 2 0.399421 10.868805 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= 0.399421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224602 6.111731 2 0.399420 10.868771 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 -124.196876450102565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6700 % Double Excitation Contribution : 6.3300 % ||T1||/||T2|| : 3.8468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898621 | | 2 1 | 2 5 | 126 | | 0.314509 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.068848 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100000 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054563 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2843 % Double Excitation Contribution : 9.7157 % ||T1||/||T2|| : 3.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.327401 | | 2 1 | 2 5 | 126 | | 0.860818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068179 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069661 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.150238 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.132977 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.062340 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225070 6.124464 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225069 6.124438 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 -124.371227491848742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7402 % Double Excitation Contribution : 6.2598 % ||T1||/||T2|| : 3.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898615 | | 2 1 | 2 5 | 126 | | 0.315439 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.068457 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.099663 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054405 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.193639 Printed all double excitations greater than 0.050039 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.453576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1241696703 3.3788286052 2 0.3933969126 10.7048745360 3 0.4388508405 11.9417388308 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.472126770468165 @@ 2 2 -124.202899528139994 @@ 2 3 -124.157445600281179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3262 % Double Excitation Contribution (+/-): 0.1045 % / 0.5693 % ||T1||/||T2|| : 12.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.881695 | | 2 1 | 2 5 | 126 | | 0.443637 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025435 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3211 % Double Excitation Contribution (+/-): 0.2600 % / 1.4189 % ||T1||/||T2|| : 7.6527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.446850 | | 2 1 | 2 5 | 126 | | 0.859664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.034431 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052866 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1090 % Double Excitation Contribution (+/-): 2.2018 % / 6.6892 % ||T1||/||T2|| : 3.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.847819 | | 2 1 | 2 4 | 95 | | 0.386441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.095186 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.115507 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.113077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.190902 Printed all double excitations greater than 0.059636 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= 0.438851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124187 3.379302 2 0.393459 10.706575 3 0.439057 11.947342 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= 0.439057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124187 3.379297 2 0.393459 10.706561 3 0.439057 11.947356 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.157239156860754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1044 % / 0.5690 % ||T1||/||T2|| : 12.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.881674 | | 2 1 | 2 5 | 126 | | 0.443680 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025440 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3243 % Double Excitation Contribution (+/-): 0.2593 % / 1.4164 % ||T1||/||T2|| : 7.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.446986 | | 2 1 | 2 5 | 126 | | 0.859575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.034370 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052863 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3046 % Double Excitation Contribution (+/-): 2.1442 % / 6.5512 % ||T1||/||T2|| : 3.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.848640 | | 2 1 | 2 4 | 95 | | 0.386846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.093230 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.113618 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.110844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.191107 Printed all double excitations greater than 0.058976 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= 0.393459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124257 3.381207 2 0.393666 10.712200 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= 0.393666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124257 3.381203 2 0.393666 10.712187 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 -124.202630784804128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3299 % Double Excitation Contribution (+/-): 0.1038 % / 0.5663 % ||T1||/||T2|| : 12.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.881605 | | 2 1 | 2 5 | 126 | | 0.443834 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025390 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3380 % Double Excitation Contribution (+/-): 0.2566 % / 1.4054 % ||T1||/||T2|| : 7.6921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.447386 | | 2 1 | 2 5 | 126 | | 0.859369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033971 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052756 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025784 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124608 3.390755 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124608 3.390749 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 -124.471688688195485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.1010 % / 0.5537 % ||T1||/||T2|| : 12.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.881262 | | 2 1 | 2 5 | 126 | | 0.444599 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025167 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016182 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.482193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2243541268 6.1049863441 2 0.3990157106 10.8577698070 3 0.4650793951 12.6554541077 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.371942313924563 @@ 3 2 -124.197280730147412 @@ 3 3 -124.131217045668024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6331 % Double Excitation Contribution : 6.3669 % ||T1||/||T2|| : 3.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898642 | | 3 1 | 2 5 | 126 | | 0.314003 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.069069 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100172 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054646 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193528 Printed all double excitations greater than 0.050465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1577 % Double Excitation Contribution : 9.8423 % ||T1||/||T2|| : 3.0266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.326252 | | 3 1 | 2 5 | 126 | | 0.860325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.070338 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069707 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.150829 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.133497 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.189903 Printed all double excitations greater than 0.062745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3743 % Double Excitation Contribution : 23.6257 % ||T1||/||T2|| : 1.7980 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 | 172 | | 0.190374 | | 3 1 | 1 4 | 94 | | 0.751992 | | 3 1 | 2 4 | 95 | | 0.297255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.131776 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.229274 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8792 Printed all single excitations greater than 0.174785 Printed all double excitations greater than 0.097212 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= 0.465079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224407 6.106426 2 0.399103 10.860139 3 0.465282 12.660968 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= 0.465282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224407 6.106412 2 0.399102 10.860116 3 0.465281 12.660938 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.131015525688426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6409 % Double Excitation Contribution : 6.3591 % ||T1||/||T2|| : 3.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898638 | | 3 1 | 2 5 | 126 | | 0.314107 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.069018 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100136 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054631 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193536 Printed all double excitations greater than 0.050434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1838 % Double Excitation Contribution : 9.8162 % ||T1||/||T2|| : 3.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.326500 | | 3 1 | 2 5 | 126 | | 0.860423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069884 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069703 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.150691 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.133430 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.189930 Printed all double excitations greater than 0.062662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5661 % Double Excitation Contribution : 23.4339 % ||T1||/||T2|| : 1.8076 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 | 172 | | 0.191705 | | 3 1 | 1 4 | 94 | | 0.752807 | | 3 1 | 2 4 | 95 | | 0.297500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.130575 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.227540 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.113168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8795 Printed all single excitations greater than 0.175004 Printed all double excitations greater than 0.096817 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= 0.399102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224603 6.111752 2 0.399421 10.868805 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= 0.399421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224602 6.111731 2 0.399420 10.868771 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 -124.196876450102621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6700 % Double Excitation Contribution : 6.3300 % ||T1||/||T2|| : 3.8468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898621 | | 3 1 | 2 5 | 126 | | 0.314509 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.068848 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100000 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054563 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2843 % Double Excitation Contribution : 9.7157 % ||T1||/||T2|| : 3.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.327401 | | 3 1 | 2 5 | 126 | | 0.860818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068179 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069661 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.150238 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.132977 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.062340 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225070 6.124464 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225069 6.124438 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 -124.371227491848714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7402 % Double Excitation Contribution : 6.2598 % ||T1||/||T2|| : 3.8697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898615 | | 3 1 | 2 5 | 126 | | 0.315439 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.068457 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.099663 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054405 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.193639 Printed all double excitations greater than 0.050039 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.453576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1241696703 3.3788286052 2 0.3933969126 10.7048745360 3 0.4388508405 11.9417388308 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.472126770468151 @@ 3 2 -124.202899528140051 @@ 3 3 -124.157445600281164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3262 % Double Excitation Contribution (+/-): 0.1045 % / 0.5693 % ||T1||/||T2|| : 12.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.881695 | | 3 1 | 2 5 | 126 | | 0.443637 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025435 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3211 % Double Excitation Contribution (+/-): 0.2600 % / 1.4189 % ||T1||/||T2|| : 7.6527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.446850 | | 3 1 | 2 5 | 126 | | 0.859664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.034431 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052866 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1090 % Double Excitation Contribution (+/-): 2.2018 % / 6.6892 % ||T1||/||T2|| : 3.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.847819 | | 3 1 | 2 4 | 95 | | 0.386441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.115507 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.095186 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.113077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.190902 Printed all double excitations greater than 0.059636 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= 0.438851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124187 3.379302 2 0.393459 10.706575 3 0.439057 11.947342 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= 0.439057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124187 3.379297 2 0.393459 10.706561 3 0.439057 11.947356 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.157239156860740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1044 % / 0.5690 % ||T1||/||T2|| : 12.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.881674 | | 3 1 | 2 5 | 126 | | 0.443680 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025440 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3243 % Double Excitation Contribution (+/-): 0.2593 % / 1.4164 % ||T1||/||T2|| : 7.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.446986 | | 3 1 | 2 5 | 126 | | 0.859575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.034370 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052863 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3046 % Double Excitation Contribution (+/-): 2.1442 % / 6.5512 % ||T1||/||T2|| : 3.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.848640 | | 3 1 | 2 4 | 95 | | 0.386846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.113618 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.093230 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.110844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.191107 Printed all double excitations greater than 0.058976 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= 0.393459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124257 3.381207 2 0.393666 10.712200 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= 0.393666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124257 3.381203 2 0.393666 10.712187 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 -124.202630784804185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3299 % Double Excitation Contribution (+/-): 0.1038 % / 0.5663 % ||T1||/||T2|| : 12.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.881605 | | 3 1 | 2 5 | 126 | | 0.443834 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025390 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3380 % Double Excitation Contribution (+/-): 0.2566 % / 1.4054 % ||T1||/||T2|| : 7.6921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.447386 | | 3 1 | 2 5 | 126 | | 0.859369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033971 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052756 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.037362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025784 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124608 3.390755 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124608 3.390749 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 -124.471688688195471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.1010 % / 0.5537 % ||T1||/||T2|| : 12.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.881262 | | 3 1 | 2 5 | 126 | | 0.444599 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025167 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016182 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.427633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3542243619 9.6389352089 2 0.3649897307 9.9318757949 3 0.3937295280 10.7139254601 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.242072078823981 @@ 4 2 -124.231306710045587 @@ 4 3 -124.202566912790942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9244 % Double Excitation Contribution : 33.0756 % ||T1||/||T2|| : 1.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.519224 | | 2 3 | 2 1 | 113 | | 0.218404 | | 3 2 | 1 1 | 81 | | 0.519224 | | 3 2 | 2 1 | 82 | | 0.218404 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.390285 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.190261 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.190261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.163615 Printed all double excitations greater than 0.115023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1703 % Double Excitation Contribution : 11.8297 % ||T1||/||T2|| : 2.7301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.606122 | | 2 3 | 2 1 | 113 | | 0.252578 | | 3 2 | 1 1 | 81 | | -0.606122 | | 3 2 | 2 1 | 82 | | -0.252578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.080839 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.080839 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.080839 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.080839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.187798 Printed all double excitations greater than 0.068789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9766 % Double Excitation Contribution : 69.0234 % ||T1||/||T2|| : 0.6699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.309088 | | 2 3 | 2 1 | 113 | | 0.126883 | | 3 2 | 1 1 | 81 | | 0.309088 | | 3 2 | 2 1 | 82 | | 0.126883 | | 4 1 | 1 5 | 65 | | -0.270804 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.649514 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.309485 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.309485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.111313 Printed all double excitations greater than 0.166161 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= 0.393730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354497 9.646352 2 0.365180 9.937049 3 0.394138 10.725048 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= 0.394138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354494 9.646282 2 0.365178 9.937006 3 0.394134 10.724919 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.202162899652976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2405 % Double Excitation Contribution : 32.7595 % ||T1||/||T2|| : 1.4327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.520589 | | 2 3 | 2 1 | 113 | | 0.218876 | | 3 2 | 1 1 | 81 | | 0.520589 | | 3 2 | 2 1 | 82 | | 0.218876 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.387978 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.189234 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.189234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.164001 Printed all double excitations greater than 0.114472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2803 % Double Excitation Contribution : 11.7197 % ||T1||/||T2|| : 2.7446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.606541 | | 2 3 | 2 1 | 113 | | 0.252631 | | 3 2 | 1 1 | 81 | | -0.606541 | | 3 2 | 2 1 | 82 | | -0.252631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.080179 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.080179 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.080179 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.080179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.187915 Printed all double excitations greater than 0.068468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8677 % Double Excitation Contribution : 69.1323 % ||T1||/||T2|| : 0.6682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.307901 | | 2 3 | 2 1 | 113 | | 0.126285 | | 3 2 | 1 1 | 81 | | 0.307901 | | 3 2 | 2 1 | 82 | | 0.126285 | | 4 1 | 1 5 | 65 | | -0.272024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.650338 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.310036 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.310036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.111117 Printed all double excitations greater than 0.166292 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= 0.365178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354714 9.652247 2 0.365333 9.941220 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= 0.365333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354713 9.652221 2 0.365333 9.941204 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 -124.230963901523637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5039 % Double Excitation Contribution : 32.4961 % ||T1||/||T2|| : 1.4413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.521738 | | 2 3 | 2 1 | 113 | | 0.219237 | | 3 2 | 1 1 | 81 | | 0.521738 | | 3 2 | 2 1 | 82 | | 0.219237 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.386018 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.188372 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.188372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.164321 Printed all double excitations greater than 0.114011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3693 % Double Excitation Contribution : 11.6307 % ||T1||/||T2|| : 2.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.606890 | | 2 3 | 2 1 | 113 | | 0.252649 | | 3 2 | 1 1 | 81 | | -0.606890 | | 3 2 | 2 1 | 82 | | -0.252649 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.079650 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.079650 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.079650 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.079650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.188010 Printed all double excitations greater than 0.068208 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354799 9.654568 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.241497586099328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5639 % Double Excitation Contribution : 32.4361 % ||T1||/||T2|| : 1.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.521991 | | 2 3 | 2 1 | 113 | | 0.219308 | | 3 2 | 1 1 | 81 | | 0.521991 | | 3 2 | 2 1 | 82 | | 0.219308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.385663 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.188226 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.188226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.164394 Printed all double excitations greater than 0.113905 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.420712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3473152225 9.4509279601 2 0.3565812005 9.7030680501 3 0.3806303487 10.3574786616 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.248981218296166 @@ 4 2 -124.239715240201434 @@ 4 3 -124.215666092005449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2007 % Double Excitation Contribution (+/-): 1.5624 % / 23.2369 % ||T1||/||T2|| : 1.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.559782 | | 2 3 | 2 1 | 113 | | 0.233649 | | 3 2 | 1 1 | 81 | | -0.559782 | | 3 2 | 2 1 | 82 | | -0.233649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.355071 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.180391 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.180391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.173437 Printed all double excitations greater than 0.099598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9834 % Double Excitation Contribution (+/-): 1.0275 % / 2.9891 % ||T1||/||T2|| : 4.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.629815 | | 2 3 | 2 1 | 113 | | 0.261738 | | 3 2 | 1 1 | 81 | | 0.629815 | | 3 2 | 2 1 | 82 | | 0.261738 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040633 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195942 Printed all double excitations greater than 0.040083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7100 % Double Excitation Contribution (+/-): 1.4325 % / 21.8576 % ||T1||/||T2|| : 1.8149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.565621 | | 2 3 | 2 1 | 113 | | 0.232962 | | 3 2 | 1 1 | 81 | | -0.565621 | | 3 2 | 2 1 | 82 | | -0.232962 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.337192 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.169685 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.169685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.175168 Printed all double excitations greater than 0.096519 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= 0.380630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347772 9.463350 2 0.356754 9.707777 3 0.381133 10.371148 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= 0.381133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347769 9.463280 2 0.356758 9.707873 3 0.381130 10.371063 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 -124.215166868466838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7836 % Double Excitation Contribution (+/-): 1.5336 % / 22.6828 % ||T1||/||T2|| : 1.7690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.561986 | | 2 3 | 2 1 | 113 | | 0.234447 | | 3 2 | 1 1 | 81 | | -0.561986 | | 3 2 | 2 1 | 82 | | -0.234447 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.350382 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.178088 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.178088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.174108 Printed all double excitations greater than 0.098420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0284 % Double Excitation Contribution (+/-): 1.0174 % / 2.9542 % ||T1||/||T2|| : 4.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.630016 | | 2 3 | 2 1 | 113 | | 0.261674 | | 3 2 | 1 1 | 81 | | 0.630016 | | 3 2 | 2 1 | 82 | | 0.261674 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040213 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3380 % Double Excitation Contribution (+/-): 1.4251 % / 22.2370 % ||T1||/||T2|| : 1.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.564316 | | 2 3 | 2 1 | 113 | | 0.232208 | | 3 2 | 1 1 | 81 | | -0.564316 | | 3 2 | 2 1 | 82 | | -0.232208 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.341115 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.171720 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.171720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.174743 Printed all double excitations greater than 0.097287 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= 0.356758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348029 9.470361 2 0.356845 9.710238 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.239451738787551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1359 % Double Excitation Contribution (+/-): 1.5169 % / 22.3471 % ||T1||/||T2|| : 1.7862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.563323 | | 2 3 | 2 1 | 113 | | 0.234912 | | 3 2 | 1 1 | 81 | | -0.563323 | | 3 2 | 2 1 | 82 | | -0.234912 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.347500 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176674 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.176674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.174512 Printed all double excitations greater than 0.097702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0538 % Double Excitation Contribution (+/-): 1.0120 % / 2.9342 % ||T1||/||T2|| : 4.9336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.630129 | | 2 3 | 2 1 | 113 | | 0.261643 | | 3 2 | 1 1 | 81 | | 0.630129 | | 3 2 | 2 1 | 82 | | 0.261643 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.039970 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.039970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039730 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348121 9.472866 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.248175002808537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2571 % Double Excitation Contribution (+/-): 1.5110 % / 22.2319 % ||T1||/||T2|| : 1.7921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.563790 | | 2 3 | 2 1 | 113 | | 0.235052 | | 3 2 | 1 1 | 81 | | -0.563790 | | 3 2 | 2 1 | 82 | | -0.235052 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.346511 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176188 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.176188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.174651 Printed all double excitations greater than 0.097453 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1426384174 Total MP2 energy: -124.5691939430 Total CC2 energy: -124.5765789209 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3412195 | 9.28506 | 74889.025 | 95.91 | | ^1A1 | 2 | 0.3572790 | 9.72206 | 78413.684 | 93.01 | | ^1A1 | 3 | 0.3684513 | 10.02607 | 80865.706 | 96.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2990504 | 8.13758 | 65633.974 | 99.34 | | ^3A1 | 2 | 0.3370041 | 9.17035 | 73963.853 | 98.56 | | ^3A1 | 3 | 0.3429235 | 9.33142 | 75263.000 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2254123 | 6.13378 | 49472.283 | 96.82 | | ^1B1 | 2 | 0.4038385 | 10.98900 | 88632.307 | 96.57 | | ^1B1 | 3 | 0.4711864 | 12.82164 | 103413.470 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1173381 | 3.19293 | 25752.726 | 99.66 | | ^3B1 | 2 | 0.3939609 | 10.72022 | 86464.417 | 99.22 | | ^3B1 | 3 | 0.4434593 | 12.06714 | 97328.056 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2254123 | 6.13378 | 49472.283 | 96.82 | | ^1B2 | 2 | 0.4038385 | 10.98900 | 88632.307 | 96.57 | | ^1B2 | 3 | 0.4711864 | 12.82164 | 103413.470 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1173381 | 3.19293 | 25752.726 | 99.66 | | ^3B2 | 2 | 0.3939609 | 10.72022 | 86464.417 | 99.22 | | ^3B2 | 3 | 0.4434593 | 12.06714 | 97328.056 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3572781 | 9.72203 | 78413.473 | 91.79 | | ^1A2 | 2 | 0.3580211 | 9.74225 | 78576.555 | 92.38 | | ^1A2 | 3 | 0.5301560 | 14.42628 | 116355.782 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3501439 | 9.52790 | 76847.703 | 97.46 | | ^3A2 | 2 | 0.3575424 | 9.72922 | 78471.494 | 97.22 | | ^3A2 | 3 | 0.5238417 | 14.25446 | 114969.957 | 99.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2353594146 2 ^1A1 -124.2192998847 3 ^1A1 -124.2081276516 1 ^3A1 -124.2775285284 2 ^3A1 -124.2395748052 3 ^3A1 -124.2336554554 1 ^1B1 -124.3511666123 2 ^1B1 -124.1727404100 3 ^1B1 -124.1053924770 1 ^3B1 -124.4592408668 2 ^3B1 -124.1826180481 3 ^3B1 -124.1331196664 1 ^1B2 -124.3511666123 2 ^1B2 -124.1727404100 3 ^1B2 -124.1053924770 1 ^3B2 -124.4592408668 2 ^3B2 -124.1826180481 3 ^3B2 -124.1331196664 1 ^1A2 -124.2193008474 2 ^1A2 -124.2185577883 3 ^1A2 -124.0464229663 1 ^3A2 -124.2264350199 2 ^3A2 -124.2190364850 3 ^3A2 -124.0527372487 Total SCF energy: -124.1426384174 Total RSTAR energy: -124.5765789209 Total CCSD energy: -124.5800601116 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3486790 | 9.48804 | 76526.192 | 94.97 | | ^1A1 | 2 | 0.3683875 | 10.02433 | 80851.707 | 86.38 | | ^1A1 | 3 | 0.3696673 | 10.05916 | 81132.603 | 92.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3055265 | 8.31380 | 67055.313 | 99.01 | | ^3A1 | 2 | 0.3454201 | 9.39936 | 75810.944 | 98.91 | | ^3A1 | 3 | 0.3534068 | 9.61669 | 77563.823 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2269198 | 6.17480 | 49803.150 | 94.65 | | ^1B1 | 2 | 0.4059376 | 11.04612 | 89092.999 | 92.72 | | ^1B1 | 3 | 0.4821927 | 13.12113 | 105829.058 | 90.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1233771 | 3.35726 | 27078.140 | 99.48 | | ^3B1 | 2 | 0.3993901 | 10.86796 | 87655.998 | 98.77 | | ^3B1 | 3 | 0.4535764 | 12.34244 | 99548.509 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2269198 | 6.17480 | 49803.150 | 94.65 | | ^1B2 | 2 | 0.4059376 | 11.04612 | 89092.999 | 92.72 | | ^1B2 | 3 | 0.4821927 | 13.12113 | 105829.058 | 90.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1233771 | 3.35726 | 27078.140 | 99.48 | | ^3B2 | 2 | 0.3993901 | 10.86796 | 87655.998 | 98.77 | | ^3B2 | 3 | 0.4535764 | 12.34244 | 99548.509 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3683882 | 10.02435 | 80851.873 | 82.90 | | ^1A2 | 2 | 0.3755518 | 10.21928 | 82424.081 | 93.28 | | ^1A2 | 3 | 0.4276335 | 11.63650 | 93854.698 | 26.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3649776 | 9.93155 | 80103.322 | 97.76 | | ^3A2 | 2 | 0.3661610 | 9.96375 | 80363.055 | 93.30 | | ^3A2 | 3 | 0.4207122 | 11.44816 | 92335.660 | 40.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2313811225 2 ^1A1 -124.2116726264 3 ^1A1 -124.2103927690 1 ^3A1 -124.2745336210 2 ^3A1 -124.2346400321 3 ^3A1 -124.2266533279 1 ^1B1 -124.3531402618 2 ^1B1 -124.1741225360 3 ^1B1 -124.0978674392 1 ^3B1 -124.4566830263 2 ^3B1 -124.1806699929 3 ^3B1 -124.1264837263 1 ^1B2 -124.3531402618 2 ^1B2 -124.1741225360 3 ^1B2 -124.0978674392 1 ^3B2 -124.4566830263 2 ^3B2 -124.1806699929 3 ^3B2 -124.1264837263 1 ^1A2 -124.2116718673 2 ^1A2 -124.2045083605 3 ^1A2 -124.1524266406 1 ^3A2 -124.2150825173 2 ^3A2 -124.2138990883 3 ^3A2 -124.1593478833 Total SCF energy: -124.1426384174 Total RSTAR energy: -124.5800601116 Total CC3 energy: -124.5962964407 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3390660 | 9.22645 | 74416.381 | 93.01 | | ^1A1 | 2 | 0.3547925 | 9.65440 | 77867.962 | 74.16 | | ^1A1 | 3 | 0.3634178 | 9.88910 | 79760.990 | 89.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2990424 | 8.13736 | 65632.224 | 98.65 | | ^3A1 | 2 | 0.3409187 | 9.27687 | 74823.010 | 98.25 | | ^3A1 | 3 | 0.3479697 | 9.46874 | 76370.531 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2250689 | 6.12444 | 49396.924 | 93.74 | | ^1B1 | 2 | 0.3994200 | 10.86877 | 87662.554 | 90.28 | | ^1B1 | 3 | 0.4652809 | 12.66094 | 102117.356 | 76.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1246078 | 3.39075 | 27348.240 | 99.35 | | ^3B1 | 2 | 0.3936657 | 10.71219 | 86399.624 | 98.34 | | ^3B1 | 3 | 0.4390573 | 11.94736 | 96361.935 | 91.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2250689 | 6.12444 | 49396.924 | 93.74 | | ^1B2 | 2 | 0.3994200 | 10.86877 | 87662.554 | 90.28 | | ^1B2 | 3 | 0.4652809 | 12.66094 | 102117.356 | 76.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1246078 | 3.39075 | 27348.240 | 99.35 | | ^3B2 | 2 | 0.3936657 | 10.71219 | 86399.624 | 98.34 | | ^3B2 | 3 | 0.4390573 | 11.94736 | 96361.935 | 91.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3547989 | 9.65457 | 77869.347 | 67.56 | | ^1A2 | 2 | 0.3653325 | 9.94120 | 80181.224 | 88.37 | | ^1A2 | 3 | 0.3941335 | 10.72492 | 86502.313 | 30.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3481214 | 9.47287 | 76403.824 | 76.26 | | ^3A2 | 2 | 0.3568447 | 9.71024 | 78318.359 | 96.05 | | ^3A2 | 3 | 0.3811296 | 10.37106 | 83648.272 | 76.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2572304588 2 ^1A1 -124.2415038989 3 ^1A1 -124.2328786277 1 ^3A1 -124.2972540219 2 ^3A1 -124.2553777202 3 ^3A1 -124.2483266960 1 ^1B1 -124.3712274918 2 ^1B1 -124.1968764501 3 ^1B1 -124.1310155257 1 ^3B1 -124.4716886882 2 ^3B1 -124.2026307848 3 ^3B1 -124.1572391569 1 ^1B2 -124.3712274918 2 ^1B2 -124.1968764501 3 ^1B2 -124.1310155257 1 ^3B2 -124.4716886882 2 ^3B2 -124.2026307848 3 ^3B2 -124.1572391569 1 ^1A2 -124.2414975861 2 ^1A2 -124.2309639015 3 ^1A2 -124.2021628997 1 ^3A2 -124.2481750028 2 ^3A2 -124.2394517388 3 ^3A2 -124.2151668685 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 126954.552 32088.244 Date and time (Linux) : Wed Jan 22 18:38:17 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 hours 16 minutes 1 second Total wall time used in DALTON: 8 hours 54 minutes 52 seconds Date and time (Linux) : Wed Jan 22 18:38:17 2020 Host name : nazare086.cluster