************************************************************************ *************** 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 20:26:29 2020 Host name : nazare050.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.77156869 Isotope 1 6 : 0.00000000 0.00000000 -1.02843131 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.220586 0.000000 1.000000 0.000000 IC 6.220586 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 81242.99 MHz ( 2.709974 cm-1) @ Nuclear repulsion energy : 26.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O 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 0.00196171 0.00498618 0.01663210 Time used in DERHAM is 0.18 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 6.83 seconds Total CPU time used in HERMIT: 7.27 seconds Total wall time used in HERMIT: 2.44 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 -20.690547 -11.364354 -1.650955 -0.788165 -0.419139 -0.091740 Huckel EWMO eigenvalues for symmetry : 2 -0.756430 -0.266670 Huckel EWMO eigenvalues for symmetry : 3 -0.756430 -0.266670 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:26:31 2020 Host name : nazare050.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.06 seconds WALL time used in FORMSUP is 0.67 seconds @ 1 -112.249836395 3.55D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.000630 @ MULPOP C 0.05; O -0.05; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.676738672 8.77D-01 -4.27D-01 5 1 1 0 Virial theorem: -V/T = 1.979393 @ MULPOP C 0.08; O -0.08; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.701303374 1.89D-01 -2.46D-02 5 1 1 0 Virial theorem: -V/T = 1.989501 @ MULPOP C -0.05; O 0.05; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.703383391 9.28D-02 -2.08D-03 5 1 1 0 Virial theorem: -V/T = 1.987742 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 5 -112.703760556 1.73D-02 -3.77D-04 5 1 1 0 Virial theorem: -V/T = 1.988546 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 6 -112.703781940 2.07D-03 -2.14D-05 5 1 1 0 Virial theorem: -V/T = 1.988482 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 7 -112.703782405 1.92D-04 -4.66D-07 5 1 1 0 Virial theorem: -V/T = 1.988490 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 8 -112.703782410 3.48D-05 -4.68D-09 5 1 1 0 Virial theorem: -V/T = 1.988491 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 9 -112.703782410 5.94D-06 -1.57D-10 5 1 1 0 Virial theorem: -V/T = 1.988491 @ MULPOP C -0.07; O 0.07; ----------------------------------------------------------------------------- @ 10 -112.703782410 9.56D-07 -3.44D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.703782410019 9.56D-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 -20.65110965 -11.28008757 -1.64588476 -0.81920990 -0.52881213 0.19649868 0.23360567 0.39981354 0.56727359 0.70730113 0.75272044 0.84845238 1.15551454 1.33010786 1.39752072 1.74875960 1.78161077 1.91313842 2.12456207 2.19667614 2.31880078 2.54388443 3.50040511 3.76675099 3.79946818 2 B1 -0.72927336 0.17255954 0.32078544 0.57363699 0.80927480 0.98365026 1.60178158 1.88078350 1.97117982 2.19731631 2.31681033 3.00759597 3.48632164 3.98647590 4.20165946 4.96632021 5.16393152 5.43263431 6.21036520 6.36818502 6.57021673 3 B2 -0.72927336 0.17255954 0.32078544 0.57363699 0.80927480 0.98365026 1.60178158 1.88078350 1.97117982 2.19731631 2.31681033 3.00759597 3.48632164 3.98647590 4.20165946 4.96632021 5.16393152 5.43263431 6.21036520 6.36818502 6.57021673 4 A2 0.56727359 1.33010786 1.74875960 2.19667614 3.79946818 4.02852405 4.23742790 5.07648085 6.01421119 6.84744946 7.47474386 9.27856334 11.08698096 11.85422862 12.44086179 21.93985514 E(LUMO) : 0.17255954 au (symmetry 2) - E(HOMO) : -0.52881213 au (symmetry 1) ------------------------------------------ gap : 0.70137167 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.346 1.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.703782410019 @ Nuclear repulsion: 26.666666666667 @ Electronic energy: -139.370449076686 @ Final gradient norm: 0.000000955807 Date and time (Linux) : Wed Jan 22 20:26:32 2020 Host name : nazare050.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 C :s 0.0002 1.0029 -0.0200 -0.0062 -0.0021 0.0048 -0.0046 2 C :s 0.0006 0.0198 0.5441 0.4497 0.6102 -0.1352 0.2831 3 C :s -0.0010 0.0005 -0.0059 0.0032 -0.0328 -0.7956 1.4508 4 C :s -0.0021 -0.0113 -0.1606 -0.0347 0.1241 2.5583 3.5502 5 C :s -0.0002 -0.0070 -0.1343 -0.1446 0.2591 5.6375 -3.4618 6 C :pz 0.0006 0.0176 0.4873 0.3250 -0.7250 0.1026 -0.2174 7 C :pz -0.0013 -0.0097 -0.0280 -0.0040 0.0005 -0.1427 -0.0920 8 C :pz 0.0012 -0.0044 -0.1784 -0.0924 0.1863 2.6553 2.9702 9 C :pz -0.0001 -0.0043 -0.1163 -0.0968 0.1055 1.8546 2.0595 10 C :dxx -0.0000 -0.0015 -0.0056 -0.0029 0.0054 0.0129 -0.0322 11 C :dyy -0.0000 -0.0015 -0.0056 -0.0029 0.0054 0.0129 -0.0322 12 C :dzz 0.0003 0.0000 0.0172 0.0116 -0.0063 0.0297 -0.0161 13 C :dxx 0.0002 0.0006 -0.0044 -0.0039 -0.0019 -0.1784 0.3146 14 C :dyy 0.0002 0.0006 -0.0044 -0.0039 -0.0019 -0.1784 0.3146 15 C :dzz -0.0012 -0.0029 -0.0106 -0.0032 -0.0042 -0.1399 0.5031 16 C :dxx 0.0001 0.0003 -0.0052 -0.0006 -0.0001 -0.5010 1.0205 17 C :dyy 0.0001 0.0003 -0.0052 -0.0006 -0.0001 -0.5010 1.0205 18 C :dzz 0.0002 0.0006 0.0046 0.0070 -0.0030 0.0156 1.7598 21 C :fzzz 0.0000 0.0002 0.0033 0.0018 -0.0012 -0.0038 0.0189 22 C :fxxz -0.0004 -0.0007 0.0006 0.0004 -0.0080 -0.1565 -0.1363 23 C :fyyz -0.0004 -0.0007 0.0006 0.0004 -0.0080 -0.1565 -0.1363 24 C :fzzz -0.0003 -0.0008 0.0033 0.0028 -0.0071 -0.0929 -0.0380 25 C :g500 -0.0000 -0.0002 -0.0005 -0.0001 0.0006 0.0016 -0.0101 26 C :g500 -0.0000 -0.0004 -0.0009 -0.0002 0.0013 0.0031 -0.0202 27 C :g500 0.0001 -0.0001 0.0018 0.0011 0.0004 0.0111 -0.0254 28 C :g500 -0.0000 -0.0002 -0.0005 -0.0001 0.0006 0.0016 -0.0101 29 C :g500 0.0001 -0.0001 0.0018 0.0011 0.0004 0.0111 -0.0254 30 C :g500 0.0001 0.0001 0.0030 0.0019 -0.0008 0.0122 -0.0037 31 O :s 1.0020 -0.0007 -0.0116 0.0019 -0.0010 -0.0381 -0.0191 32 O :s 0.0105 0.0055 0.8213 -0.4332 -0.1446 -0.3481 -0.1673 33 O :s 0.0004 -0.0011 0.0035 -0.0031 0.0049 0.4844 0.1781 34 O :s -0.0012 0.0043 -0.0910 -0.1016 0.0236 -0.2453 -0.6493 35 O :s -0.0049 -0.0033 -0.1413 -0.1209 -0.1057 -7.7225 -7.3617 36 O :pz -0.0086 -0.0045 -0.3384 -0.8452 0.2507 -0.1139 0.0038 37 O :pz 0.0052 0.0016 0.0042 -0.0067 0.0064 -0.1227 -0.2057 38 O :pz -0.0011 -0.0044 0.1082 0.1684 -0.0685 1.0270 1.7890 39 O :pz 0.0022 0.0012 0.0726 0.0787 0.0051 1.2178 1.6640 40 O :dxx -0.0007 -0.0001 0.0003 -0.0028 0.0008 0.0154 0.0073 41 O :dyy -0.0007 -0.0001 0.0003 -0.0028 0.0008 0.0154 0.0073 43 O :dxx 0.0002 -0.0004 -0.0044 -0.0042 0.0029 0.0297 0.0148 44 O :dyy 0.0002 -0.0004 -0.0044 -0.0042 0.0029 0.0297 0.0148 45 O :dzz 0.0013 0.0014 0.0097 0.0128 -0.0066 0.0564 -0.0190 46 O :dxx 0.0003 0.0000 0.0023 -0.0119 0.0093 0.4379 0.2041 47 O :dyy 0.0003 0.0000 0.0023 -0.0119 0.0093 0.4379 0.2041 48 O :dzz 0.0009 0.0011 0.0077 -0.0101 0.0063 0.2977 0.0652 52 O :fxxz 0.0004 0.0003 -0.0045 -0.0095 0.0041 -0.0587 -0.1299 53 O :fyyz 0.0004 0.0003 -0.0045 -0.0095 0.0041 -0.0587 -0.1299 54 O :fzzz 0.0003 0.0000 -0.0058 -0.0102 0.0056 -0.0495 -0.1130 56 O :g500 -0.0002 0.0000 0.0009 -0.0004 -0.0000 0.0124 0.0061 Orbital 8 9 10 11 12 13 14 1 C :s 0.0063 0.0000 0.0076 0.0010 -0.0325 0.0366 0.0000 2 C :s 0.1063 0.0000 0.0738 -0.0805 -0.7203 0.2037 0.0000 3 C :s 0.8828 0.0000 -1.5516 -0.2860 3.8760 -0.0292 0.0000 4 C :s 9.6654 0.0000 3.1351 -3.0300 4.0867 20.0832 0.0000 5 C :s -0.9585 0.0000 5.5521 -2.3383 -5.4371 1.4386 0.0000 6 C :pz 0.0368 -0.0000 -0.1204 -0.1259 0.4424 -0.4885 -0.0000 7 C :pz -0.9716 0.0000 0.4330 0.9033 -0.7808 -4.2001 0.0000 8 C :pz 11.5040 -0.0000 0.2428 -3.7077 8.6600 32.0530 0.0000 9 C :pz -0.2177 0.0000 2.5598 -1.1063 1.3663 1.2193 0.0000 10 C :dxx 0.0053 -0.2031 -0.0232 -0.0196 -0.0701 0.0270 -0.0875 11 C :dyy 0.0053 0.2031 -0.0232 -0.0196 -0.0701 0.0270 0.0875 12 C :dzz -0.0062 -0.0000 0.0961 0.0140 -0.0627 -0.0582 -0.0000 13 C :dxx -0.0538 1.0506 -0.1203 0.0686 0.7389 -0.2772 0.5136 14 C :dyy -0.0538 -1.0506 -0.1203 0.0686 0.7389 -0.2772 -0.5136 15 C :dzz 0.7321 0.0000 -0.3908 -0.0086 1.3904 1.3569 0.0000 16 C :dxx 0.7580 -0.6506 -1.1259 -0.8732 2.3153 0.7830 -0.3972 17 C :dyy 0.7580 0.6506 -1.1259 -0.8732 2.3153 0.7830 0.3972 18 C :dzz 2.0323 0.0000 0.7376 0.1349 3.9995 4.6959 0.0000 19 C :fxxz -0.0395 0.0008 0.0067 0.0140 -0.0185 -0.0983 -0.0081 20 C :fyyz -0.0395 -0.0008 0.0067 0.0140 -0.0185 -0.0983 0.0081 21 C :fzzz -0.0002 0.0000 0.0203 0.0269 0.0424 0.0017 0.0000 22 C :fxxz -0.7530 -0.0193 0.0869 0.3603 -0.4967 -2.3104 -0.0006 23 C :fyyz -0.7530 0.0193 0.0869 0.3603 -0.4967 -2.3104 0.0006 24 C :fzzz -0.6074 0.0000 0.3183 0.4668 -0.2658 -1.7985 0.0000 25 C :g500 0.0051 -0.0976 -0.0142 -0.0079 -0.0164 0.0097 -0.0448 26 C :g500 0.0102 -0.0000 -0.0284 -0.0157 -0.0329 0.0195 -0.0000 27 C :g500 -0.0227 -0.0997 0.0126 -0.0196 -0.0659 -0.0587 -0.0607 28 C :g500 0.0051 0.0976 -0.0142 -0.0079 -0.0164 0.0097 0.0448 29 C :g500 -0.0227 0.0997 0.0126 -0.0196 -0.0659 -0.0587 0.0607 30 C :g500 -0.0148 -0.0000 0.0452 0.0063 -0.0177 -0.0136 -0.0000 31 O :s 0.0183 -0.0000 -0.0535 0.1277 -0.0165 -0.0006 0.0000 32 O :s 0.0251 -0.0000 0.1309 0.2527 -0.0012 0.0213 -0.0000 33 O :s -0.0056 -0.0000 0.5926 -1.7728 0.0221 -0.0844 -0.0000 34 O :s -2.5171 -0.0000 -0.8204 -3.6107 -1.6442 -5.8657 -0.0000 35 O :s -10.7849 -0.0000 -9.0705 17.5285 -13.3082 -25.8614 -0.0000 36 O :pz -0.2292 -0.0000 -0.0456 -0.1586 -0.0192 0.5013 -0.0000 37 O :pz -0.2548 -0.0000 -0.3996 -0.1873 -0.4874 -0.9030 -0.0000 38 O :pz 3.0384 0.0000 2.5266 0.9249 4.1317 8.3839 0.0000 39 O :pz 5.1504 0.0000 -0.5034 -3.6706 2.8943 6.0607 0.0000 40 O :dxx -0.0025 -0.0035 0.0227 -0.0511 0.0067 0.0073 0.0384 41 O :dyy -0.0025 0.0035 0.0227 -0.0511 0.0067 0.0073 -0.0384 42 O :dzz -0.0179 -0.0000 0.0204 -0.0513 0.0033 -0.0188 -0.0000 43 O :dxx -0.0129 -0.0026 0.0430 -0.1208 0.0149 0.0047 -0.1102 44 O :dyy -0.0129 0.0026 0.0430 -0.1208 0.0149 0.0047 0.1102 45 O :dzz 0.0153 -0.0000 0.0259 -0.1858 -0.1125 -0.1345 0.0000 46 O :dxx -0.0555 -0.0103 0.5091 -1.8543 0.1462 -0.1451 0.6069 47 O :dyy -0.0555 0.0103 0.5091 -1.8543 0.1462 -0.1451 -0.6069 48 O :dzz -0.6946 -0.0000 0.6851 -1.6432 -0.0511 -0.7560 -0.0000 49 O :fxxz -0.0027 0.0006 -0.0114 -0.0047 -0.0142 -0.0192 0.0004 50 O :fyyz -0.0027 -0.0006 -0.0114 -0.0047 -0.0142 -0.0192 -0.0004 52 O :fxxz -0.1576 -0.0025 -0.1924 -0.0836 -0.3100 -0.5116 -0.0304 53 O :fyyz -0.1576 0.0025 -0.1924 -0.0836 -0.3100 -0.5116 0.0304 54 O :fzzz -0.0853 -0.0000 -0.2259 -0.0992 -0.2914 -0.4820 -0.0000 55 O :g500 0.0022 -0.0008 0.0077 -0.0191 0.0028 0.0052 0.0062 56 O :g500 0.0043 -0.0000 0.0153 -0.0382 0.0057 0.0103 0.0000 57 O :g500 -0.0090 -0.0008 0.0137 -0.0330 -0.0017 -0.0121 0.0124 58 O :g500 0.0022 0.0008 0.0077 -0.0191 0.0028 0.0052 -0.0062 59 O :g500 -0.0090 0.0008 0.0137 -0.0330 -0.0017 -0.0121 -0.0124 60 O :g500 -0.0151 -0.0000 0.0041 -0.0178 -0.0025 -0.0160 -0.0000 Orbital 15 1 C :s 0.0354 2 C :s 0.5028 3 C :s -3.1316 4 C :s 2.1321 5 C :s 1.4246 6 C :pz 1.0127 7 C :pz -0.3608 8 C :pz -0.6993 9 C :pz 0.7007 10 C :dxx -0.0118 11 C :dyy -0.0118 12 C :dzz -0.0129 13 C :dxx -0.1260 14 C :dyy -0.1260 15 C :dzz -0.5105 16 C :dxx -0.9379 17 C :dyy -0.9379 18 C :dzz 0.8778 19 C :fxxz 0.0155 20 C :fyyz 0.0155 21 C :fzzz 0.0408 22 C :fxxz 0.1566 23 C :fyyz 0.1566 24 C :fzzz 0.5015 25 C :g500 -0.0130 26 C :g500 -0.0259 27 C :g500 -0.0227 28 C :g500 -0.0130 29 C :g500 -0.0227 30 C :g500 0.0380 32 O :s -0.2822 33 O :s -0.9337 34 O :s -1.8161 35 O :s 2.1821 36 O :pz 0.3711 37 O :pz -0.5896 38 O :pz 2.6321 39 O :pz -2.5380 40 O :dxx -0.0229 41 O :dyy -0.0229 42 O :dzz 0.0312 43 O :dxx -0.0499 44 O :dyy -0.0499 45 O :dzz -0.2362 46 O :dxx -0.9966 47 O :dyy -0.9966 48 O :dzz 0.7453 49 O :fxxz -0.0197 50 O :fyyz -0.0197 52 O :fxxz -0.2642 53 O :fyyz -0.2642 54 O :fzzz -0.4650 55 O :g500 -0.0103 56 O :g500 -0.0207 58 O :g500 -0.0103 60 O :g500 0.0166 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5314 -0.3388 0.6352 0.3119 -0.2152 -1.1894 0.1247 2 C :px -0.0141 -0.4265 -0.9650 -0.3158 -0.0807 -2.8493 1.7048 3 C :px -0.1007 1.7297 4.6670 -0.1602 -1.4521 12.9614 -0.9343 4 C :px -0.0962 -1.4535 -1.2275 -1.7482 -0.7130 -0.9276 1.1792 5 C :dxz 0.0211 0.0044 -0.0311 -0.0112 -0.3284 0.0156 -0.0860 6 C :dxz 0.0189 0.0044 0.2109 -0.3274 1.4295 0.0186 1.3371 7 C :dxz 0.0239 -0.1172 0.0244 -1.0712 -2.5729 0.6374 2.1083 8 C :fxxx -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 -0.0672 0.0252 9 C :fxyy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 -0.0672 0.0252 10 C :fxzz 0.0064 -0.0109 -0.0202 -0.0221 -0.0250 -0.0516 0.1086 11 C :fxxx 0.0010 -0.1965 -0.4643 -0.0477 0.0454 -1.3617 0.4207 12 C :fxyy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 -1.3617 0.4207 13 C :fxzz 0.0064 -0.2222 -0.4397 -0.2862 -0.2490 -1.2517 1.1901 14 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 0.0065 -0.0423 15 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 0.0065 -0.0423 16 C :g500 0.0029 -0.0030 -0.0133 -0.0111 -0.1896 0.0217 0.0253 17 O :px 0.8052 0.3931 -0.1817 -0.5947 0.3913 -0.0272 -0.3610 18 O :px -0.0129 0.1287 -0.1464 0.8274 -0.9043 0.1413 -0.5478 19 O :px 0.0008 -0.4210 0.4917 -2.7581 4.2045 -0.7920 0.1647 20 O :px -0.0553 0.6634 -0.7569 3.3896 1.5439 -0.7998 -2.9749 21 O :dxz -0.0055 0.0002 -0.0027 -0.0128 -0.0127 0.0194 0.0784 22 O :dxz -0.0227 0.0079 -0.0299 0.0565 0.0490 -0.0098 -0.1496 23 O :dxz -0.0240 -0.0859 0.0543 -0.6735 -0.5848 0.3288 3.0523 24 O :fxxx 0.0002 0.0028 -0.0035 0.0165 -0.0131 0.0016 -0.0165 25 O :fxyy 0.0002 0.0028 -0.0035 0.0165 -0.0131 0.0016 -0.0165 26 O :fxzz 0.0025 0.0019 -0.0012 0.0113 -0.0126 -0.0009 -0.0109 27 O :fxxx -0.0024 0.0567 -0.0646 0.3532 -0.3868 0.0650 -0.2421 28 O :fxyy -0.0024 0.0567 -0.0646 0.3532 -0.3868 0.0650 -0.2421 29 O :fxzz 0.0014 0.0686 -0.0796 0.4517 -0.2942 -0.0009 -0.5903 30 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 0.0077 0.0214 31 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 0.0077 0.0214 32 O :g500 -0.0004 -0.0013 0.0020 -0.0121 -0.0156 0.0104 0.0539 Orbital 8 9 10 11 1 C :px -0.0000 0.2376 0.0286 0.9546 2 C :px 0.0000 -0.1297 -0.3448 -2.6675 3 C :px -0.0000 -0.2823 0.7499 12.0815 4 C :px 0.0000 -0.1193 0.3747 -1.1570 5 C :dxz 0.0000 -0.7172 0.3029 0.2152 6 C :dxz -0.0000 4.2545 -1.9663 -1.3480 7 C :dxz -0.0000 -1.6040 0.5837 0.3738 8 C :fxxx 0.0235 -0.0108 0.0069 -0.0960 9 C :fxyy -0.0705 -0.0108 0.0069 -0.0960 10 C :fxzz -0.0000 -0.0347 -0.0895 -0.1137 11 C :fxxx -0.2140 -0.0704 -0.3373 -1.7256 12 C :fxyy 0.6420 -0.0704 -0.3373 -1.7256 13 C :fxzz -0.0000 -0.4968 0.5779 -1.7434 14 C :g500 -0.0027 -0.3550 0.1596 0.1042 15 C :g500 0.0080 -0.3550 0.1596 0.1042 16 C :g500 0.0000 -0.4316 0.1812 0.0989 17 O :px -0.0000 -0.5859 -0.1951 0.0870 18 O :px -0.0000 -3.0065 -2.5326 0.6638 19 O :px 0.0000 11.8419 8.3853 -2.0219 20 O :px -0.0000 -0.1934 -1.0306 -0.1619 21 O :dxz -0.0000 -0.0194 -0.0326 0.0080 22 O :dxz -0.0000 -0.0582 0.1535 -0.0266 23 O :dxz -0.0000 -0.2250 -0.7365 -0.0722 24 O :fxxx 0.0003 -0.0489 -0.0378 0.0090 25 O :fxyy -0.0008 -0.0489 -0.0378 0.0090 26 O :fxzz -0.0000 -0.0395 -0.0301 0.0120 27 O :fxxx -0.0061 -1.2869 -1.0312 0.2639 28 O :fxyy 0.0182 -1.2869 -1.0312 0.2639 29 O :fxzz -0.0000 -1.2569 -1.0435 0.3353 30 O :g500 -0.0015 -0.0208 0.0093 0.0023 31 O :g500 0.0045 -0.0208 0.0093 0.0023 32 O :g500 -0.0000 -0.0107 -0.0156 -0.0068 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5314 -0.3388 0.6352 0.3119 -0.2152 1.1894 0.1247 2 C :py -0.0141 -0.4265 -0.9650 -0.3158 -0.0807 2.8493 1.7048 3 C :py -0.1007 1.7297 4.6670 -0.1602 -1.4521 -12.9614 -0.9343 4 C :py -0.0962 -1.4535 -1.2275 -1.7482 -0.7130 0.9276 1.1792 5 C :dyz 0.0211 0.0044 -0.0311 -0.0112 -0.3284 -0.0156 -0.0860 6 C :dyz 0.0189 0.0044 0.2109 -0.3274 1.4295 -0.0186 1.3371 7 C :dyz 0.0239 -0.1172 0.0244 -1.0712 -2.5729 -0.6374 2.1083 8 C :fxxy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 0.0672 0.0252 9 C :fyyy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 0.0672 0.0252 10 C :fyzz 0.0064 -0.0109 -0.0202 -0.0221 -0.0250 0.0516 0.1086 11 C :fxxy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 1.3617 0.4207 12 C :fyyy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 1.3617 0.4207 13 C :fyzz 0.0064 -0.2222 -0.4397 -0.2862 -0.2490 1.2517 1.1901 14 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 -0.0065 -0.0423 15 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 -0.0065 -0.0423 16 C :g500 0.0029 -0.0030 -0.0133 -0.0111 -0.1896 -0.0217 0.0253 17 O :py 0.8052 0.3931 -0.1817 -0.5947 0.3913 0.0272 -0.3610 18 O :py -0.0129 0.1287 -0.1464 0.8274 -0.9043 -0.1413 -0.5478 19 O :py 0.0008 -0.4210 0.4917 -2.7581 4.2045 0.7920 0.1647 20 O :py -0.0553 0.6634 -0.7569 3.3896 1.5439 0.7998 -2.9749 21 O :dyz -0.0055 0.0002 -0.0027 -0.0128 -0.0127 -0.0194 0.0784 22 O :dyz -0.0227 0.0079 -0.0299 0.0565 0.0490 0.0098 -0.1496 23 O :dyz -0.0240 -0.0859 0.0543 -0.6735 -0.5848 -0.3288 3.0523 24 O :fxxy 0.0002 0.0028 -0.0035 0.0165 -0.0131 -0.0016 -0.0165 25 O :fyyy 0.0002 0.0028 -0.0035 0.0165 -0.0131 -0.0016 -0.0165 26 O :fyzz 0.0025 0.0019 -0.0012 0.0113 -0.0126 0.0009 -0.0109 27 O :fxxy -0.0024 0.0567 -0.0646 0.3532 -0.3868 -0.0650 -0.2421 28 O :fyyy -0.0024 0.0567 -0.0646 0.3532 -0.3868 -0.0650 -0.2421 29 O :fyzz 0.0014 0.0686 -0.0796 0.4517 -0.2942 0.0009 -0.5903 30 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 -0.0077 0.0214 31 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 -0.0077 0.0214 32 O :g500 -0.0004 -0.0013 0.0020 -0.0121 -0.0156 -0.0104 0.0539 Orbital 8 9 10 11 1 C :py -0.0000 0.2376 0.0286 0.9546 2 C :py 0.0000 -0.1297 -0.3448 -2.6675 3 C :py -0.0000 -0.2823 0.7499 12.0815 4 C :py 0.0000 -0.1193 0.3747 -1.1570 5 C :dyz 0.0000 -0.7172 0.3029 0.2152 6 C :dyz -0.0000 4.2545 -1.9663 -1.3480 7 C :dyz 0.0000 -1.6040 0.5837 0.3738 8 C :fxxy -0.0705 -0.0108 0.0069 -0.0960 9 C :fyyy 0.0235 -0.0108 0.0069 -0.0960 10 C :fyzz -0.0000 -0.0347 -0.0895 -0.1137 11 C :fxxy 0.6420 -0.0704 -0.3373 -1.7256 12 C :fyyy -0.2140 -0.0704 -0.3373 -1.7256 13 C :fyzz -0.0000 -0.4968 0.5779 -1.7434 14 C :g500 0.0080 -0.3550 0.1596 0.1042 15 C :g500 -0.0027 -0.3550 0.1596 0.1042 16 C :g500 0.0000 -0.4316 0.1812 0.0989 17 O :py 0.0000 -0.5859 -0.1951 0.0870 18 O :py -0.0000 -3.0065 -2.5326 0.6638 19 O :py 0.0000 11.8419 8.3853 -2.0219 20 O :py -0.0000 -0.1934 -1.0306 -0.1619 21 O :dyz -0.0000 -0.0194 -0.0326 0.0080 22 O :dyz 0.0000 -0.0582 0.1535 -0.0266 23 O :dyz -0.0000 -0.2250 -0.7365 -0.0722 24 O :fxxy -0.0008 -0.0489 -0.0378 0.0090 25 O :fyyy 0.0003 -0.0489 -0.0378 0.0090 26 O :fyzz -0.0000 -0.0395 -0.0301 0.0120 27 O :fxxy 0.0182 -1.2869 -1.0312 0.2639 28 O :fyyy -0.0061 -1.2869 -1.0312 0.2639 29 O :fyzz -0.0000 -1.2569 -1.0435 0.3353 30 O :g500 0.0045 -0.0208 0.0093 0.0023 31 O :g500 -0.0015 -0.0208 0.0093 0.0023 32 O :g500 -0.0000 -0.0107 -0.0156 -0.0068 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4062 0.1751 -1.1589 0.1696 -2.6319 0.5278 0.2918 2 C :dxy -2.1012 -1.0272 6.9517 -1.1212 12.0660 -2.1674 -2.1470 3 C :dxy 1.3012 0.7943 -1.0774 -0.3873 -1.0886 -0.0306 -0.2093 4 C :fxyz -0.0017 0.0161 0.0187 0.0836 -0.0510 -0.1396 -0.0433 5 C :fxyz 0.0385 0.0012 -0.0866 -1.5942 0.1079 0.1504 -1.0613 6 C :g500 0.1952 0.0895 -0.5959 0.0891 -1.2612 0.2771 0.1390 7 C :g500 0.1952 0.0895 -0.5959 0.0891 -1.2612 0.2771 0.1390 8 C :g500 0.1994 0.1213 -0.5983 -0.0135 -1.3103 0.1196 -0.0180 9 O :dxy 0.0070 -0.0768 -0.0183 0.0092 -0.0092 -0.0088 0.0041 10 O :dxy 0.0051 0.2204 0.1184 -0.0496 -0.1583 -0.8758 -0.3317 11 O :dxy 0.0205 -1.2137 -0.2831 1.3669 0.0504 0.6549 1.4101 12 O :fxyz -0.0012 -0.0008 -0.0029 0.0224 0.0023 -0.0182 0.1010 13 O :fxyz 0.0050 0.0608 -0.0392 -0.2535 0.0291 0.2102 -1.6217 14 O :g500 0.0017 -0.0125 -0.0048 -0.0020 -0.0088 -0.0299 -0.0073 15 O :g500 0.0017 -0.0125 -0.0048 -0.0020 -0.0088 -0.0299 -0.0073 16 O :g500 0.0017 -0.0248 -0.0077 0.0274 -0.0100 0.0048 0.0312 Orbital 8 9 10 1 C :dxy -0.0000 -0.2183 -0.3578 2 C :dxy 0.0000 1.4212 3.1941 3 C :dxy -0.0000 0.1752 -0.0811 4 C :fxyz 0.0000 -0.5936 0.9945 5 C :fxyz -0.0000 1.1578 0.3915 6 C :g500 -0.2877 -0.2084 -0.3800 7 C :g500 0.2877 -0.2084 -0.3800 8 C :g500 -0.0000 0.7041 0.3665 9 O :dxy -0.0000 -0.0767 -0.1807 10 O :dxy 0.0000 0.0373 0.1680 11 O :dxy 0.0000 -0.8876 -0.5599 12 O :fxyz -0.0000 0.0203 -0.0842 13 O :fxyz 0.0000 0.7179 1.0575 14 O :g500 -0.0089 -0.0418 -0.1045 15 O :g500 0.0089 -0.0418 -0.1045 16 O :g500 -0.0000 -0.1715 -0.0694 Total CPU time used in SIRIUS : 2.48 seconds Total wall time used in SIRIUS : 1.05 seconds Date and time (Linux) : Wed Jan 22 20:26:32 2020 Host name : nazare050.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.1368720711334390 Iter. 1: Coupled cluster CC2 energy : -113.1367120864117624 Iter. 2: Coupled cluster CC2 energy : -113.1402533180588250 Iter. 3: Coupled cluster CC2 energy : -113.1409020955469487 Iter. 4: Coupled cluster CC2 energy : -113.1408017079855171 Iter. 5: Coupled cluster CC2 energy : -113.1407944712247797 Iter. 6: Coupled cluster CC2 energy : -113.1407977307196546 Iter. 7: Coupled cluster CC2 energy : -113.1407979446982921 Iter. 8: Coupled cluster CC2 energy : -113.1407978119279960 Iter. 9: Coupled cluster CC2 energy : -113.1407978139339718 CC2 energy converged to within 0.10D-07 is -113.140797813934 Final 2-norm of the CC vector function: 8.49692686D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7037824100 Total MP2 energy: -113.1368720711 Total CC2 energy: -113.1407978139 +--------------------------------------------+ ! 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.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4651851166 12.6583309372 2 0.5045363427 13.7291322681 3 0.5386161858 14.6564919740 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.675612697309361 @@ 1 2 -112.636261471270231 @@ 1 3 -112.602181628116512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0752 % Double Excitation Contribution : 3.9248 % ||T1||/||T2|| : 4.9476 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 | | 0.962940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065430 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.061071 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.044500 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.069947 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.069947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0929 % Double Excitation Contribution : 2.9071 % ||T1||/||T2|| : 5.7791 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 | | 0.963535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.048139 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.078818 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.043297 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.047267 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.047266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0034 % Double Excitation Contribution : 2.9966 % ||T1||/||T2|| : 5.6895 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 | | 0.593741 | | 2 2 | 2 1 | 277 | | -0.335555 | | 3 3 | 1 1 | 307 | | -0.593744 | | 3 3 | 2 1 | 308 | | 0.335559 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.039084 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.039085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034621 -------------------------- 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.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4346297679 11.8268776021 2 0.4628134592 12.5937948553 3 0.4765424566 12.9673798783 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.706168046082368 @@ 1 2 -112.677984354751956 @@ 1 3 -112.664255357355373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1392 % Double Excitation Contribution (+/-): 0.2323 % / 0.6285 % ||T1||/||T2|| : 10.7317 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 | | 0.850702 | | 1 1 | 2 5 | 222 | | -0.469890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.019835 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.027800 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.027800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2090 % Double Excitation Contribution (+/-): 0.2786 % / 0.5124 % ||T1||/||T2|| : 11.1990 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 | | 0.362343 | | 1 1 | 2 5 | 222 | | 0.508484 | | 2 2 | 1 1 | 276 | | -0.426210 | | 2 2 | 2 1 | 277 | | 0.277708 | | 3 3 | 1 1 | 307 | | -0.426204 | | 3 3 | 2 1 | 308 | | 0.277704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025536 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.018063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1376 % Double Excitation Contribution (+/-): 0.2556 % / 0.6068 % ||T1||/||T2|| : 10.7217 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 | | 0.297732 | | 1 1 | 2 5 | 222 | | 0.675311 | | 2 2 | 1 1 | 276 | | 0.380462 | | 2 2 | 2 1 | 277 | | -0.231395 | | 3 3 | 1 1 | 307 | | 0.380456 | | 3 3 | 2 1 | 308 | | -0.231391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018573 ******************************************************************************* -------------------------- 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 0.3837875211 10.4433896907 2 0.5250732514 14.2879699835 3 0.5889453436 16.0260180242 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.757010292868486 @@ 2 2 -112.615724562485980 @@ 2 3 -112.551852470303970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4409 % Double Excitation Contribution : 3.5591 % ||T1||/||T2|| : 5.2055 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 | | 0.893586 | | 2 1 | 2 5 | 126 | | -0.344609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.041690 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.044807 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.041862 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.047379 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.047519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6551 % Double Excitation Contribution : 3.3449 % ||T1||/||T2|| : 5.3755 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 | | 0.368468 | | 2 1 | 2 5 | 126 | | 0.886450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037811 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051627 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055798 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069296 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.038526 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.040438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5477 % Double Excitation Contribution : 5.4523 % ||T1||/||T2|| : 4.1642 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 | | 0.848802 | | 2 1 | 2 4 | 95 | | -0.387849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070345 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.083526 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.047295 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.047532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046700 ******************************************************************************* -------------------------- 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 0.2946438430 8.0176668177 2 0.5071286467 13.7996724504 3 0.5423441997 14.7579363910 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.846153970906983 @@ 2 2 -112.633669167189481 @@ 2 3 -112.598453614271932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3905 % Double Excitation Contribution (+/-): 0.1504 % / 0.4591 % ||T1||/||T2|| : 12.7701 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 | | 0.823698 | | 2 1 | 2 5 | 126 | | -0.518232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017020 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2337 % / 0.7274 % ||T1||/||T2|| : 10.1515 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 | | 0.530639 | | 2 1 | 2 5 | 126 | | 0.819125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (+) 42065 | 0.020041 | | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026327 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023497 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4259 % Double Excitation Contribution (+/-): 0.4627 % / 1.1114 % ||T1||/||T2|| : 7.9075 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 | | -0.823972 | | 2 1 | 2 4 | 95 | | 0.493409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.026390 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.032281 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.027537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025093 ******************************************************************************* -------------------------- 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 0.3837875211 10.4433896907 2 0.5250732514 14.2879699835 3 0.5889453436 16.0260180242 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.757010292868486 @@ 3 2 -112.615724562486164 @@ 3 3 -112.551852470303984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4409 % Double Excitation Contribution : 3.5591 % ||T1||/||T2|| : 5.2055 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 | | 0.893586 | | 3 1 | 2 5 | 126 | | -0.344609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.041862 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.041690 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.044807 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.047379 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.047519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6551 % Double Excitation Contribution : 3.3449 % ||T1||/||T2|| : 5.3755 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 | | 0.368468 | | 3 1 | 2 5 | 126 | | 0.886450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037811 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.040438 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051627 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055798 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069296 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.038526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5477 % Double Excitation Contribution : 5.4523 % ||T1||/||T2|| : 4.1642 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 | | 0.848802 | | 3 1 | 2 4 | 95 | | -0.387849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083526 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.047295 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.047532 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046700 ******************************************************************************* -------------------------- 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 0.2946438430 8.0176668177 2 0.5071286467 13.7996724504 3 0.5423441997 14.7579363910 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.846153970906997 @@ 3 2 -112.633669167189609 @@ 3 3 -112.598453614271946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3905 % Double Excitation Contribution (+/-): 0.1504 % / 0.4591 % ||T1||/||T2|| : 12.7701 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 | | 0.823698 | | 3 1 | 2 5 | 126 | | -0.518232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017020 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2337 % / 0.7274 % ||T1||/||T2|| : 10.1515 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 | | 0.530639 | | 3 1 | 2 5 | 126 | | 0.819125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (+) 42096 | 0.020041 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026327 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023497 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4259 % Double Excitation Contribution (+/-): 0.4627 % / 1.1114 % ||T1||/||T2|| : 7.9075 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 | | -0.823972 | | 3 1 | 2 4 | 95 | | 0.493409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.027537 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.032281 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.026390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025093 ******************************************************************************* -------------------------- 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.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5286223040 14.3845446171 2 0.5386161774 14.6564917449 3 0.7139893525 19.4286385938 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.612175509897114 @@ 4 2 -112.602181636536542 @@ 4 3 -112.426808461392625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0174 % Double Excitation Contribution : 2.9826 % ||T1||/||T2|| : 5.7033 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 | | 0.586209 | | 2 3 | 2 1 | 113 | | -0.342365 | | 3 2 | 1 1 | 81 | | -0.586208 | | 3 2 | 2 1 | 82 | | 0.342363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.007219 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.007219 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007908 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010830 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.014451 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.008621 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.009136 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.007842 | | 1 2 3 1 | 5 1 1 3 | 176 63 | 14188 | -0.007079 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007908 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010830 | | 1 2 3 1 | 45 1 1 3 | 216 63 | 14228 | 0.007079 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.014451 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.008621 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.009136 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.007842 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007908 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.014451 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.009136 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010831 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.008621 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.007842 | | 3 1 1 2 | 1 6 3 1 | 63 161 | 36223 | -0.007079 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007908 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014451 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.009136 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010831 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.008621 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.007842 | | 3 1 1 2 | 1 37 3 1 | 63 192 | 43229 | -0.007079 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.007722 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011726 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012164 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007205 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.009360 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.009215 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.008711 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.007722 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010881 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.010240 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.034429 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.012382 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.023403 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008273 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.019173 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.014678 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014835 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.016732 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.014678 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012262 | | 4 1 1 1 | 4 35 2 4 | 20 200 | 79354 | 0.007561 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008398 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.007722 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010881 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.010240 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.034430 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.012382 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.023403 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008273 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008816 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.008828 | | 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.007057 | | 4 1 1 1 | 6 53 5 5 | 70 273 | 89770 | -0.007560 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.007484 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008357 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008398 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011727 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012164 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007205 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.009360 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.034430 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.009941 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.026448 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.010984 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.016733 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.014678 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.012262 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.007721 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.034429 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.009941 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.026448 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.010984 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008816 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.008828 | | 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.007056 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.007483 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.008357 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.009214 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.008711 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.019173 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.014678 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.006908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5556 % Double Excitation Contribution : 3.4444 % ||T1||/||T2|| : 5.2946 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 | | 0.592367 | | 2 3 | 2 1 | 113 | | -0.334779 | | 3 2 | 1 1 | 81 | | 0.592372 | | 3 2 | 2 1 | 82 | | -0.334781 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.041301 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.041302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7562 % Double Excitation Contribution : 4.2438 % ||T1||/||T2|| : 4.7501 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 | | 0.330921 | | 2 3 | 2 1 | 113 | | 0.589522 | | 3 2 | 1 1 | 81 | | 0.330922 | | 3 2 | 2 1 | 82 | | 0.589523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.043081 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.043083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041201 ******************************************************************************* -------------------------- 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.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4997797724 13.5996994065 2 0.5280966531 14.3702409269 3 0.7094425665 19.3049142523 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.641018041556748 @@ 4 2 -112.612701160857412 @@ 4 3 -112.431355247420370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1721 % Double Excitation Contribution (+/-): 0.2026 % / 0.6254 % ||T1||/||T2|| : 10.9445 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 | | 0.578235 | | 2 3 | 2 1 | 113 | | -0.355371 | | 3 2 | 1 1 | 81 | | 0.578184 | | 3 2 | 2 1 | 82 | | -0.355331 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003904 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003816 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.003735 | | 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.003720 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005170 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.006049 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004034 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.003860 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.003700 | | 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.003720 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006048 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.003860 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005171 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004033 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.003700 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003817 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.003736 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003904 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005614 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005499 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.004521 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005713 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.003801 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004431 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.004080 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004547 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004121 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003714 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006303 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005264 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004034 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.004839 | | 4 1 1 1 | 4 27 5 4 | 68 192 | (+) 78266 | 0.003931 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013538 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.004544 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009932 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010566 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006029 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.003924 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.005456 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009058 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005996 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007029 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008081 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007176 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006171 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.003895 | | 4 1 1 1 | 4 35 2 4 | 20 200 | (-) 79354 | 0.003699 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004109 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004004 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003715 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.006304 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005265 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004034 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.004838 | | 4 1 1 1 | 7 46 1 5 | 7 266 | (+) 88713 | 0.003931 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013541 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.004545 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010567 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.003924 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.004342 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.004278 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004164 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009932 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.006029 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (-) 89770 | 0.003699 | | 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.003896 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003760 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004168 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004109 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004004 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005616 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005500 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.004522 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005714 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.003800 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004431 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015796 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.004277 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012871 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005010 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008082 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007177 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006173 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015792 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.004276 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012869 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005010 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004342 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.004277 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004163 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.003760 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004168 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.004081 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.004548 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004122 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009059 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005996 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007030 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.005456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.003640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9549 % Double Excitation Contribution (+/-): 0.2383 % / 0.8068 % ||T1||/||T2|| : 9.7308 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 | | -0.592623 | | 2 3 | 2 1 | 113 | | 0.344432 | | 3 2 | 1 1 | 81 | | 0.592661 | | 3 2 | 2 1 | 82 | | -0.344449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.005410 | | 3 2 1 1 | 1 1 4 3 | 94 63 | (-) 14106 | 0.005204 | | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.005661 | | 3 2 1 1 | 1 1 5 3 | 125 63 | (-) 14137 | 0.004422 | | 3 2 1 1 | 1 1 3 4 | 63 94 | (-) 21081 | 0.005203 | | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.007668 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.004939 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005660 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.004938 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005453 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (-) 28087 | 0.004421 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.013068 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009214 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009214 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.006058 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004108 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004108 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004108 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004108 | | 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004867 | | 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004867 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006013 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005927 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.004886 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006149 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004731 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.004664 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004742 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004401 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006396 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005497 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004145 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005178 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015080 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.005287 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011081 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010994 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007055 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004431 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.005973 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009371 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006219 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.006985 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008682 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008597 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006625 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.004386 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004340 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004244 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006395 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005497 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004144 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005176 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.015082 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005287 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.010992 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004431 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.004456 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.004471 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004123 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011079 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.007054 | | 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004385 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004216 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004341 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004245 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006014 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.005927 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004886 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006149 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.004730 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.019710 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005977 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014199 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005300 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.008681 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008596 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006625 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.019707 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.005977 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014201 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005301 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004456 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.004471 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004123 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004217 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.004666 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004743 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004402 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.009371 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.006219 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006984 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.005973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.004089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6442 % Double Excitation Contribution (+/-): 0.3723 % / 0.9835 % ||T1||/||T2|| : 8.5297 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 | | 0.351701 | | 2 3 | 2 1 | 113 | | 0.591847 | | 3 2 | 1 1 | 81 | | 0.351722 | | 3 2 | 2 1 | 82 | | 0.591891 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004827 | | 3 2 1 1 | 1 2 4 3 | 94 64 | (-) 14332 | 0.004726 | | 3 2 1 1 | 2 1 3 4 | 64 94 | (-) 21082 | -0.004726 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005819 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004827 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.005818 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010359 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010359 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.007393 | | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.005833 | | 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | 0.005165 | | 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | -0.005165 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.007391 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.005831 | | 4 1 2 2 | 4 17 1 1 | 159 172 | (-) 38805 | 0.004688 | | 4 1 2 2 | 1 20 1 1 | 156 175 | (+) 39480 | 0.004776 | | 4 1 2 2 | 1 20 1 1 | 156 175 | (-) 39480 | 0.004688 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008538 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007004 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006307 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007336 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.004766 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.005146 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004967 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004831 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006270 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013499 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005428 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005839 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008372 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005517 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013236 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.015951 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.013075 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010668 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005176 | | 4 1 1 1 | 6 29 1 4 | 6 194 | (+) 78488 | 0.005090 | | 4 1 1 1 | 6 29 1 4 | 6 194 | (-) 78488 | -0.005523 | | 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | -0.009239 | | 4 1 1 1 | 11 29 4 4 | 59 194 | (+) 78541 | 0.008401 | | 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.009535 | | 4 1 1 1 | 14 29 4 4 | 62 194 | (-) 78544 | -0.005790 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.005864 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.007479 | | 4 1 1 1 | 5 29 5 4 | 69 194 | (-) 78551 | 0.005065 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.021130 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.017043 | | 4 1 1 1 | 14 30 2 4 | 30 195 | (-) 78654 | 0.006517 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.019130 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.009790 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.015681 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (-) 78683 | -0.004715 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (+) 78684 | 0.006306 | | 4 1 1 1 | 13 30 4 4 | 61 195 | (-) 78685 | 0.005569 | | 4 1 1 1 | 15 30 4 4 | 63 195 | (-) 78687 | 0.004775 | | 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | 0.004839 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005838 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008370 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005516 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013238 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010665 | | 4 1 1 1 | 1 48 1 5 | 1 268 | (-) 88991 | -0.005790 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.005864 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.007478 | | 4 1 1 1 | 8 48 1 5 | 8 268 | (-) 88998 | 0.005065 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | 0.008373 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006314 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004759 | | 4 1 1 1 | 9 48 4 5 | 57 268 | (+) 89047 | -0.004775 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.004833 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005007 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013072 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.009790 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008539 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007004 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006306 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007335 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.004765 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005146 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004967 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014613 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012170 | | 3 1 2 1 | 7 47 1 5 | 87 267 | (+) 88935 | 0.005090 | | 3 1 2 1 | 7 47 1 5 | 87 267 | (-) 88935 | -0.005522 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.015950 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.019130 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.015680 | | 3 1 2 1 | 29 48 1 5 | 109 268 | (-) 89099 | -0.004714 | | 3 1 2 1 | 31 48 1 5 | 111 268 | (-) 89101 | 0.005568 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014610 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012174 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | 0.008373 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006314 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004759 | | 2 1 3 1 | 7 29 1 4 | 118 194 | (+) 78600 | -0.004776 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.004833 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005007 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004830 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006270 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013497 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005428 | | 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | -0.009239 | | 2 1 3 1 | 29 47 1 5 | 140 267 | (+) 88988 | 0.008400 | | 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | -0.009535 | | 2 1 3 1 | 2 48 1 5 | 113 268 | (-) 89103 | 0.004775 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.021130 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.017041 | | 2 1 3 1 | 31 48 1 5 | 142 268 | (-) 89132 | 0.006516 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (+) 90108 | 0.006305 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | -0.004838 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.004658 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 : -113.1407978139339718 Iter. 1: Coupled cluster CCSD energy : -113.1375276113793262 Iter. 2: Coupled cluster CCSD energy : -113.1439543722283076 Iter. 3: Coupled cluster CCSD energy : -113.1445975337274632 Iter. 4: Coupled cluster CCSD energy : -113.1445563797933005 Iter. 5: Coupled cluster CCSD energy : -113.1445713277227441 Iter. 6: Coupled cluster CCSD energy : -113.1445683734598902 Iter. 7: Coupled cluster CCSD energy : -113.1445678305775004 Iter. 8: Coupled cluster CCSD energy : -113.1445674927998795 Iter. 9: Coupled cluster CCSD energy : -113.1445674208606391 Iter. 10: Coupled cluster CCSD energy : -113.1445674053755965 Iter. 11: Coupled cluster CCSD energy : -113.1445673966054386 CCSD energy converged to within 0.10D-07 is -113.144567396605 Final 2-norm of the CC vector function: 1.76739090D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7037824100 Total RSTAR energy: -113.1407978139 Total CCSD energy: -113.1445673966 +--------------------------------------------+ ! 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 0.4644980588 12.6396351421 2 0.5017755789 13.6540080653 3 0.5266780141 14.3316377956 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.680069337831867 @@ 1 2 -112.642791817680845 @@ 1 3 -112.617889382543851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5182 % Double Excitation Contribution : 5.4818 % ||T1||/||T2|| : 4.1524 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 | | 0.955127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064931 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070151 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.055611 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.081645 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.081645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5215 % Double Excitation Contribution : 4.4785 % ||T1||/||T2|| : 4.6183 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 | | 0.955774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057764 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.091740 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.067938 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.053210 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.053210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7575 % Double Excitation Contribution : 5.2425 % ||T1||/||T2|| : 4.2514 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 | | 0.578565 | | 2 2 | 2 1 | 277 | | -0.343246 | | 3 3 | 1 1 | 307 | | -0.578565 | | 3 3 | 2 1 | 308 | | 0.343246 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.049033 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.049033 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059425 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.059425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.194687 Printed all double excitations greater than 0.045793 -------------------------- 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 0.4339521245 11.8084379887 2 0.4570882006 12.4380026444 3 0.4733477304 12.8804469574 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.710615272098892 @@ 1 2 -112.687479196005256 @@ 1 3 -112.671219666185578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8529 % Double Excitation Contribution (+/-): 0.2077 % / 0.9394 % ||T1||/||T2|| : 9.2832 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 | | 0.841889 | | 1 1 | 2 5 | 222 | | -0.468252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021993 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.034047 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.034047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1033 % Double Excitation Contribution (+/-): 0.3106 % / 0.5861 % ||T1||/||T2|| : 10.5128 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 | | 0.328978 | | 1 1 | 2 5 | 222 | | 0.289901 | | 2 2 | 1 1 | 276 | | -0.499366 | | 2 2 | 2 1 | 277 | | 0.321730 | | 3 3 | 1 1 | 307 | | -0.499367 | | 3 3 | 2 1 | 308 | | 0.321730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020610 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.020924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.1982 % / 0.9875 % ||T1||/||T2|| : 9.1289 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 | | 0.364060 | | 1 1 | 2 5 | 222 | | 0.803286 | | 2 2 | 1 1 | 276 | | 0.246127 | | 3 3 | 1 1 | 307 | | 0.246130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037686 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021778 ******************************************************************************* -------------------------- 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 0.3807847226 10.3616793887 2 0.5243934360 14.2694712629 3 0.5922957346 16.1171868007 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.763782673978000 @@ 2 2 -112.620173960653517 @@ 2 3 -112.552271661984307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7682 % Double Excitation Contribution : 5.2318 % ||T1||/||T2|| : 4.2560 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 | | 0.886553 | | 2 1 | 2 5 | 126 | | -0.343158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.063163 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.057949 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.049434 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053261 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.054985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.194698 Printed all double excitations greater than 0.045746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4144 % Double Excitation Contribution : 4.5856 % ||T1||/||T2|| : 4.5615 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 | | 0.360953 | | 2 1 | 2 5 | 126 | | 0.882433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.043474 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.065659 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.054165 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.084204 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.053982 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.047714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2762 % Double Excitation Contribution : 6.7238 % ||T1||/||T2|| : 3.7246 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 | | 0.829924 | | 2 1 | 2 4 | 95 | | -0.407201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060072 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.081339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.193159 Printed all double excitations greater than 0.051861 ******************************************************************************* -------------------------- 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 0.2934445381 7.9850320698 2 0.5049553327 13.7405335675 3 0.5445280136 14.8173609906 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.851122858534268 @@ 2 2 -112.639612063884954 @@ 2 3 -112.600039383025887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1592 % Double Excitation Contribution (+/-): 0.1378 % / 0.7030 % ||T1||/||T2|| : 10.8596 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 | | 0.821839 | | 2 1 | 2 5 | 126 | | -0.518698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.018995 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.022105 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019340 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6573 % Double Excitation Contribution (+/-): 0.2078 % / 1.1349 % ||T1||/||T2|| : 8.5719 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 | | 0.531836 | | 2 1 | 2 5 | 126 | | 0.818677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.039372 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024481 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028278 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3976 % Double Excitation Contribution (+/-): 0.3358 % / 1.2666 % ||T1||/||T2|| : 7.8362 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 | | -0.814440 | | 2 1 | 2 4 | 95 | | 0.502705 | | 2 1 | 3 4 | 96 | | 0.203891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025317 ******************************************************************************* -------------------------- 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 0.3807847226 10.3616793887 2 0.5243934360 14.2694712629 3 0.5922957346 16.1171868007 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.763782673978014 @@ 3 2 -112.620173960653858 @@ 3 3 -112.552271661984321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7682 % Double Excitation Contribution : 5.2318 % ||T1||/||T2|| : 4.2560 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 | | 0.886553 | | 3 1 | 2 5 | 126 | | -0.343158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.049434 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.063163 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.057949 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053261 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.054985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.194698 Printed all double excitations greater than 0.045746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4144 % Double Excitation Contribution : 4.5856 % ||T1||/||T2|| : 4.5615 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 | | 0.360953 | | 3 1 | 2 5 | 126 | | 0.882433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.043474 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.047714 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.065659 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.054165 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.084204 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.053982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2762 % Double Excitation Contribution : 6.7238 % ||T1||/||T2|| : 3.7246 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 | | 0.829924 | | 3 1 | 2 4 | 95 | | -0.407201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.081339 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.193159 Printed all double excitations greater than 0.051861 ******************************************************************************* -------------------------- 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 0.2934445381 7.9850320698 2 0.5049553327 13.7405335675 3 0.5445280136 14.8173609906 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.851122858534268 @@ 3 2 -112.639612063885266 @@ 3 3 -112.600039383025887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1592 % Double Excitation Contribution (+/-): 0.1378 % / 0.7030 % ||T1||/||T2|| : 10.8596 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 | | 0.821839 | | 3 1 | 2 5 | 126 | | -0.518698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.018995 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.022105 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019340 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6573 % Double Excitation Contribution (+/-): 0.2078 % / 1.1349 % ||T1||/||T2|| : 8.5719 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 | | 0.531836 | | 3 1 | 2 5 | 126 | | 0.818677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024481 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.039372 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028278 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3976 % Double Excitation Contribution (+/-): 0.3358 % / 1.2666 % ||T1||/||T2|| : 7.8362 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 | | -0.814440 | | 3 1 | 2 4 | 95 | | 0.502705 | | 3 1 | 3 4 | 96 | | 0.203891 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025317 ******************************************************************************* -------------------------- 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 0.5221268001 14.2077929626 2 0.5266779823 14.3316369320 3 0.7100247403 19.3207560062 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.622440596550561 @@ 4 2 -112.617889414280455 @@ 4 3 -112.434542656330777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0913 % Double Excitation Contribution : 3.9087 % ||T1||/||T2|| : 4.9582 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 | | 0.578079 | | 2 3 | 2 1 | 113 | | -0.347553 | | 3 2 | 1 1 | 81 | | -0.578079 | | 3 2 | 2 1 | 82 | | 0.347553 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011455 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011455 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.008309 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011371 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019559 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011191 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014213 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.009801 | | 1 2 3 1 | 5 1 1 3 | 176 63 | 14188 | -0.007981 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.008309 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011371 | | 1 2 3 1 | 45 1 1 3 | 216 63 | 14228 | 0.007981 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019559 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011191 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014213 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.009801 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.008309 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019559 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014213 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011371 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011191 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.009801 | | 3 1 1 2 | 1 6 3 1 | 63 161 | 36223 | -0.007981 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008309 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019559 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014213 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011371 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011191 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.009801 | | 3 1 1 2 | 1 37 3 1 | 63 192 | 43229 | -0.007981 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.012859 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009158 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.010280 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.010154 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.009140 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.009796 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.012859 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.012550 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.011082 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.036657 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.018447 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.022903 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024481 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.018916 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.018576 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021776 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.018916 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013464 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.012859 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.012550 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.011082 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.036657 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.018447 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.022903 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.012867 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011061 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009158 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.008404 | | 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.008757 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.010525 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009652 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009708 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.010525 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.010280 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.010154 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.036657 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.015742 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.028483 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.011611 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021776 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.018916 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013464 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.012859 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009158 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.036657 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.015742 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.028483 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.011611 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.012867 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011061 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009158 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.008404 | | 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.008757 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009652 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009708 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.009140 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.009796 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024481 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.018916 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.018576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196052 Printed all double excitations greater than 0.007908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9001 % Double Excitation Contribution : 6.0999 % ||T1||/||T2|| : 3.9235 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 | | 0.575926 | | 2 3 | 2 1 | 113 | | -0.341720 | | 3 2 | 1 1 | 81 | | 0.575926 | | 3 2 | 2 1 | 82 | | -0.341720 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.075954 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.059156 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.059156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.193804 Printed all double excitations greater than 0.049396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2581 % Double Excitation Contribution : 5.7419 % ||T1||/||T2|| : 4.0516 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 | | 0.342613 | | 2 3 | 2 1 | 113 | | 0.568953 | | 3 2 | 1 1 | 81 | | 0.342618 | | 3 2 | 2 1 | 82 | | 0.568961 | | 4 1 | 1 5 | 65 | | -0.204163 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.080091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194173 Printed all double excitations greater than 0.047925 ******************************************************************************* -------------------------- 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 0.4924930244 13.4014169082 2 0.5160153433 14.0414917651 3 0.7060117976 19.2115582803 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.652074372185524 @@ 4 2 -112.628552053292012 @@ 4 3 -112.438555599041706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0077 % Double Excitation Contribution (+/-): 0.1696 % / 0.8227 % ||T1||/||T2|| : 9.9888 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 | | 0.573781 | | 2 3 | 2 1 | 113 | | -0.359295 | | 3 2 | 1 1 | 81 | | 0.573781 | | 3 2 | 2 1 | 82 | | -0.359295 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.004891 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.004891 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005672 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.004870 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005398 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004439 | | 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004189 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005632 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009186 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005589 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006636 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.004876 | | 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004189 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009186 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006636 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005632 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005589 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.004876 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005398 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005672 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004439 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.004870 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.004440 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005093 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.004897 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005063 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004750 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006260 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007093 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006290 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004232 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005343 | | 4 1 1 1 | 4 27 5 4 | 68 192 | (+) 78266 | 0.004104 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012668 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006005 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007063 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009961 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004439 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011227 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007242 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008674 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009199 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008850 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006847 | | 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.003996 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006260 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007093 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.006290 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004232 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005343 | | 4 1 1 1 | 7 46 1 5 | 7 266 | (+) 88713 | 0.004104 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012668 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006005 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009961 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004597 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.006851 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.005925 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.004483 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004837 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004470 | | 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004582 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007063 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004439 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005070 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005009 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.004440 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005093 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.004897 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017632 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.006883 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014533 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004005 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005396 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009199 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.008850 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006847 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017632 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.006883 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014533 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004005 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005396 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004597 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.006851 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.005925 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.004483 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004837 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004470 | | 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004582 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005070 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005009 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005063 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004750 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011227 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007242 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.008674 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.003996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.003985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3174 % Double Excitation Contribution (+/-): 0.1937 % / 1.4889 % ||T1||/||T2|| : 7.6440 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 | | -0.584380 | | 2 3 | 2 1 | 113 | | 0.351239 | | 3 2 | 1 1 | 81 | | 0.584380 | | 3 2 | 2 1 | 82 | | -0.351239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.038784 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.030304 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.030304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution (+/-): 0.2898 % / 1.3425 % ||T1||/||T2|| : 7.7629 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 | | 0.358532 | | 2 3 | 2 1 | 113 | | 0.588577 | | 3 2 | 1 1 | 81 | | 0.358535 | | 3 2 | 2 1 | 82 | | 0.588583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.029815 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.029815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025552 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 : -113.1445673966054386 Iter. 1: Coupled cluster CC3 energy : -113.1599858991535683 Iter. 2: Coupled cluster CC3 energy : -113.1595438305289605 Iter. 3: Coupled cluster CC3 energy : -113.1599398567449413 Iter. 4: Coupled cluster CC3 energy : -113.1600265202242639 Iter. 5: Coupled cluster CC3 energy : -113.1600138805799958 Iter. 6: Coupled cluster CC3 energy : -113.1600156843580152 Iter. 7: Coupled cluster CC3 energy : -113.1600158293579028 Iter. 8: Coupled cluster CC3 energy : -113.1600158078398124 Iter. 9: Coupled cluster CC3 energy : -113.1600157823044412 Iter. 10: Coupled cluster CC3 energy : -113.1600157825825619 CC3 energy converged to within 0.10D-07 is -113.160015782583 Final 2-norm of the CC vector function: 2.24237982D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7037824100 Total RSTAR energy: -113.1445673966 Total CC3 energy: -113.1600157826 +--------------------------------------------+ ! 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= 0.526678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4579975017 12.4627459848 2 0.4966797356 13.5153431134 3 0.5236246729 14.2485521567 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.702018280924605 @@ 1 2 -112.663336047031592 @@ 1 3 -112.636391109660167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1078 % Double Excitation Contribution : 6.8922 % ||T1||/||T2|| : 3.6755 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 | | 0.948671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076696 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076382 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057536 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094341 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192985 Printed all double excitations greater than 0.052506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6003 % Double Excitation Contribution : 5.3997 % ||T1||/||T2|| : 4.1856 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 | | 0.952941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063573 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098644 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069524 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062154 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3002 % Double Excitation Contribution : 6.6998 % ||T1||/||T2|| : 3.7317 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 | | 0.575731 | | 2 2 | 2 1 | 277 | | -0.337333 | | 3 3 | 1 1 | 307 | | -0.575731 | | 3 3 | 2 1 | 308 | | 0.337333 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.054228 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.054228 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.074102 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.074102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051768 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= 0.523625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458004 12.462931 2 0.496687 13.515536 3 0.523628 14.248653 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.636387390676177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1079 % Double Excitation Contribution : 6.8921 % ||T1||/||T2|| : 3.6755 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 | | 0.948671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076696 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076379 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057536 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094341 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192985 Printed all double excitations greater than 0.052506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6012 % Double Excitation Contribution : 5.3988 % ||T1||/||T2|| : 4.1860 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 | | 0.952946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063564 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098635 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069521 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062145 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3002 % Double Excitation Contribution : 6.6998 % ||T1||/||T2|| : 3.7317 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 | | 0.575731 | | 2 2 | 2 1 | 277 | | -0.337333 | | 3 3 | 1 1 | 307 | | -0.575731 | | 3 3 | 2 1 | 308 | | 0.337333 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.054228 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.054228 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.074102 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.074102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051768 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= 0.496687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458095 12.465409 2 0.496748 13.517211 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.663267399937894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1232 % Double Excitation Contribution : 6.8768 % ||T1||/||T2|| : 3.6799 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 | | 0.948753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076520 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076293 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057515 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094210 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193001 Printed all double excitations greater than 0.052447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6100 % Double Excitation Contribution : 5.3900 % ||T1||/||T2|| : 4.1896 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 | | 0.952984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063492 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098552 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069508 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062056 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194535 Printed all double excitations greater than 0.046433 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458218 12.468743 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458218 12.468736 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.701798139873645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1430 % Double Excitation Contribution : 6.8570 % ||T1||/||T2|| : 3.6856 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 | | 0.948848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076304 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076173 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057492 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094043 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193021 Printed all double excitations greater than 0.052372 -------------------------- 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= 0.473348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4286572444 11.6643569718 2 0.4570651470 12.4373753252 3 0.4695548330 12.7772369695 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.731358538182576 @@ 1 2 -112.702950635539267 @@ 1 3 -112.690460949541233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5519 % Double Excitation Contribution (+/-): 0.2630 % / 1.1851 % ||T1||/||T2|| : 8.2496 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 | | 0.856679 | | 1 1 | 2 5 | 222 | | -0.446894 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039662 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8976 % Double Excitation Contribution (+/-): 0.3661 % / 0.7363 % ||T1||/||T2|| : 9.4717 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 | | 0.320664 | | 1 1 | 2 5 | 222 | | 0.418470 | | 2 2 | 1 1 | 276 | | -0.468513 | | 2 2 | 2 1 | 277 | | 0.302570 | | 3 3 | 1 1 | 307 | | -0.468513 | | 3 3 | 2 1 | 308 | | 0.302570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027446 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5833 % Double Excitation Contribution (+/-): 0.2747 % / 1.1420 % ||T1||/||T2|| : 8.3419 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 | | 0.296822 | | 1 1 | 2 5 | 222 | | 0.753126 | | 2 2 | 1 1 | 276 | | 0.321965 | | 3 3 | 1 1 | 307 | | 0.321967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038397 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023805 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= 0.469555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428662 11.664492 2 0.457064 12.437339 3 0.469557 12.777282 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.690459279528028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5519 % Double Excitation Contribution (+/-): 0.2630 % / 1.1851 % ||T1||/||T2|| : 8.2496 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 | | 0.856677 | | 1 1 | 2 5 | 222 | | -0.446893 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039662 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8976 % Double Excitation Contribution (+/-): 0.3661 % / 0.7362 % ||T1||/||T2|| : 9.4718 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 | | 0.320653 | | 1 1 | 2 5 | 222 | | 0.418335 | | 2 2 | 1 1 | 276 | | -0.468559 | | 2 2 | 2 1 | 277 | | 0.302595 | | 3 3 | 1 1 | 307 | | -0.468559 | | 3 3 | 2 1 | 308 | | 0.302596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027441 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5832 % Double Excitation Contribution (+/-): 0.2746 % / 1.1421 % ||T1||/||T2|| : 8.3417 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 | | 0.296889 | | 1 1 | 2 5 | 222 | | 0.753227 | | 2 2 | 1 1 | 276 | | 0.321861 | | 3 3 | 1 1 | 307 | | 0.321863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038403 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023806 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= 0.457064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428678 11.664934 2 0.457059 12.437219 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.702956396380117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5519 % Double Excitation Contribution (+/-): 0.2630 % / 1.1851 % ||T1||/||T2|| : 8.2496 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 | | 0.856658 | | 1 1 | 2 5 | 222 | | -0.446918 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039661 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8976 % Double Excitation Contribution (+/-): 0.3661 % / 0.7363 % ||T1||/||T2|| : 9.4715 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 | | 0.320769 | | 1 1 | 2 5 | 222 | | 0.418275 | | 2 2 | 1 1 | 276 | | -0.468552 | | 2 2 | 2 1 | 277 | | 0.302585 | | 3 3 | 1 1 | 307 | | -0.468553 | | 3 3 | 2 1 | 308 | | 0.302586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027444 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020999 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428771 11.667444 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.731245095165065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5551 % Double Excitation Contribution (+/-): 0.2623 % / 1.1826 % ||T1||/||T2|| : 8.2589 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 | | 0.856680 | | 1 1 | 2 5 | 222 | | -0.446907 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039607 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024041 ******************************************************************************* -------------------------- 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= 0.592296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3767445630 10.2517410516 2 0.5192667600 14.1299673152 3 0.5880604441 16.0019386830 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.783271219628247 @@ 2 2 -112.640749022533342 @@ 2 3 -112.571955338484628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4922 % Double Excitation Contribution : 6.5078 % ||T1||/||T2|| : 3.7903 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 | | 0.885636 | | 2 1 | 2 5 | 126 | | -0.330484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074300 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068260 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058805 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062887 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193383 Printed all double excitations greater than 0.051021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2445 % Double Excitation Contribution : 5.7555 % ||T1||/||T2|| : 4.0466 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 | | 0.348492 | | 2 1 | 2 5 | 126 | | 0.881452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075922 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.065345 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096392 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056469 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1983 % Double Excitation Contribution : 9.8017 % ||T1||/||T2|| : 3.0335 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 | | 0.813278 | | 2 1 | 2 4 | 95 | | -0.406099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079006 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068369 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103463 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.065363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062615 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= 0.588060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376755 10.252022 2 0.519277 14.130237 3 0.588067 16.002107 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.571949145735616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4923 % Double Excitation Contribution : 6.5077 % ||T1||/||T2|| : 3.7903 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 | | 0.885630 | | 2 1 | 2 5 | 126 | | -0.330493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074300 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068260 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058804 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062887 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193383 Printed all double excitations greater than 0.051021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2446 % Double Excitation Contribution : 5.7554 % ||T1||/||T2|| : 4.0466 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 | | 0.348493 | | 2 1 | 2 5 | 126 | | 0.881451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075922 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.065345 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096393 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056470 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2024 % Double Excitation Contribution : 9.7976 % ||T1||/||T2|| : 3.0342 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 | | 0.813296 | | 2 1 | 2 4 | 95 | | -0.406106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078972 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068356 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103425 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.065344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.189950 Printed all double excitations greater than 0.062602 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= 0.519277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376940 10.257061 2 0.519467 14.135406 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= 0.519467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376940 10.257049 2 0.519466 14.135395 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.640549555761964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5199 % Double Excitation Contribution : 6.4801 % ||T1||/||T2|| : 3.7989 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 | | 0.885666 | | 2 1 | 2 5 | 126 | | -0.330711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074105 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068056 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058596 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062573 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193411 Printed all double excitations greater than 0.050912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2770 % Double Excitation Contribution : 5.7230 % ||T1||/||T2|| : 4.0587 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 | | 0.348714 | | 2 1 | 2 5 | 126 | | 0.881506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075690 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.064939 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096025 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056419 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194193 Printed all double excitations greater than 0.047845 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377295 10.266723 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377294 10.266703 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 -112.782721392945888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5714 % Double Excitation Contribution : 6.4286 % ||T1||/||T2|| : 3.8152 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 | | 0.885771 | | 2 1 | 2 5 | 126 | | -0.331019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.073706 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.067668 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058229 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062056 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.193465 Printed all double excitations greater than 0.050709 ******************************************************************************* -------------------------- 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= 0.544528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913326985 7.9275659908 2 0.5000180911 13.6061843881 3 0.5428469013 14.7716155977 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.868683084119695 @@ 2 2 -112.659997691512089 @@ 2 3 -112.617168881311343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9681 % Double Excitation Contribution (+/-): 0.1659 % / 0.8660 % ||T1||/||T2|| : 9.7933 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 | | 0.824982 | | 2 1 | 2 5 | 126 | | -0.513183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022666 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026352 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022640 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3261 % Double Excitation Contribution (+/-): 0.2587 % / 1.4152 % ||T1||/||T2|| : 7.6642 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 | | 0.525250 | | 2 1 | 2 5 | 126 | | 0.821669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046450 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028284 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7444 % Double Excitation Contribution (+/-): 0.4805 % / 1.7751 % ||T1||/||T2|| : 6.5828 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 | | -0.811852 | | 2 1 | 2 4 | 95 | | 0.499752 | | 2 1 | 3 4 | 96 | | 0.207337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039623 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.030712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030038 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= 0.542847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291335 7.927636 2 0.500020 13.606232 3 0.542840 14.771440 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.617175320191834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9681 % Double Excitation Contribution (+/-): 0.1659 % / 0.8660 % ||T1||/||T2|| : 9.7933 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 | | 0.824981 | | 2 1 | 2 5 | 126 | | -0.513184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022666 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026352 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022640 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3261 % Double Excitation Contribution (+/-): 0.2587 % / 1.4152 % ||T1||/||T2|| : 7.6642 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 | | 0.525249 | | 2 1 | 2 5 | 126 | | 0.821670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046450 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028284 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7444 % Double Excitation Contribution (+/-): 0.4805 % / 1.7751 % ||T1||/||T2|| : 6.5828 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 | | -0.811852 | | 2 1 | 2 4 | 95 | | 0.499752 | | 2 1 | 3 4 | 96 | | 0.207336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039623 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.030711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030038 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= 0.500020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291431 7.930254 2 0.500128 13.609184 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= 0.500128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291431 7.930250 2 0.500128 13.609181 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 -112.659887584830855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9698 % Double Excitation Contribution (+/-): 0.1657 % / 0.8646 % ||T1||/||T2|| : 9.8013 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 | | 0.824952 | | 2 1 | 2 5 | 126 | | -0.513243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022644 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026317 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022595 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3303 % Double Excitation Contribution (+/-): 0.2580 % / 1.4117 % ||T1||/||T2|| : 7.6740 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 | | 0.525281 | | 2 1 | 2 5 | 126 | | 0.821675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046380 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028237 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032590 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033720 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025844 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291868 7.942140 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291868 7.942124 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.868148074717496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9799 % Double Excitation Contribution (+/-): 0.1645 % / 0.8557 % ||T1||/||T2|| : 9.8502 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 | | 0.824847 | | 2 1 | 2 5 | 126 | | -0.513460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022468 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026088 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022354 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020200 ******************************************************************************* -------------------------- 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= 0.592296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3767445630 10.2517410516 2 0.5192667600 14.1299673152 3 0.5880604441 16.0019386830 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.783271219628261 @@ 3 2 -112.640749022533200 @@ 3 3 -112.571955338484628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4922 % Double Excitation Contribution : 6.5078 % ||T1||/||T2|| : 3.7903 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 | | 0.885636 | | 3 1 | 2 5 | 126 | | -0.330484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058805 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074300 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068260 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062887 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193383 Printed all double excitations greater than 0.051021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2445 % Double Excitation Contribution : 5.7555 % ||T1||/||T2|| : 4.0466 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 | | 0.348492 | | 3 1 | 2 5 | 126 | | 0.881452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055488 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075922 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.065345 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096392 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1983 % Double Excitation Contribution : 9.8017 % ||T1||/||T2|| : 3.0335 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 | | 0.813278 | | 3 1 | 2 4 | 95 | | -0.406099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103463 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.065363 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068369 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.079006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062615 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= 0.588060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376755 10.252022 2 0.519277 14.130237 3 0.588067 16.002107 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.571949145735616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4923 % Double Excitation Contribution : 6.5077 % ||T1||/||T2|| : 3.7903 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 | | 0.885630 | | 3 1 | 2 5 | 126 | | -0.330493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058804 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074300 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068260 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062887 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193383 Printed all double excitations greater than 0.051021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2446 % Double Excitation Contribution : 5.7554 % ||T1||/||T2|| : 4.0466 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 | | 0.348493 | | 3 1 | 2 5 | 126 | | 0.881451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055488 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075922 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.065345 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096393 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2024 % Double Excitation Contribution : 9.7976 % ||T1||/||T2|| : 3.0342 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 | | 0.813296 | | 3 1 | 2 4 | 95 | | -0.406106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103425 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.065344 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068356 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.189950 Printed all double excitations greater than 0.062602 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= 0.519277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376940 10.257061 2 0.519467 14.135406 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= 0.519467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376940 10.257049 2 0.519466 14.135395 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.640549555761822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5199 % Double Excitation Contribution : 6.4801 % ||T1||/||T2|| : 3.7989 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 | | 0.885666 | | 3 1 | 2 5 | 126 | | -0.330711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058596 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074105 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068056 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062573 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193411 Printed all double excitations greater than 0.050912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2770 % Double Excitation Contribution : 5.7230 % ||T1||/||T2|| : 4.0587 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 | | 0.348714 | | 3 1 | 2 5 | 126 | | 0.881506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055309 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075690 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.064939 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096025 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194193 Printed all double excitations greater than 0.047845 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377295 10.266723 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377294 10.266703 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 -112.782721392945916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5714 % Double Excitation Contribution : 6.4286 % ||T1||/||T2|| : 3.8152 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 | | 0.885771 | | 3 1 | 2 5 | 126 | | -0.331019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058229 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.073706 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.067668 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062056 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.193465 Printed all double excitations greater than 0.050709 ******************************************************************************* -------------------------- 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= 0.544528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913326985 7.9275659908 2 0.5000180911 13.6061843881 3 0.5428469013 14.7716155977 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.868683084119695 @@ 3 2 -112.659997691511975 @@ 3 3 -112.617168881311343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9681 % Double Excitation Contribution (+/-): 0.1659 % / 0.8660 % ||T1||/||T2|| : 9.7933 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 | | 0.824982 | | 3 1 | 2 5 | 126 | | -0.513183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022666 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026352 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022640 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3261 % Double Excitation Contribution (+/-): 0.2587 % / 1.4152 % ||T1||/||T2|| : 7.6642 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 | | 0.525250 | | 3 1 | 2 5 | 126 | | 0.821669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028284 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046450 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7444 % Double Excitation Contribution (+/-): 0.4805 % / 1.7751 % ||T1||/||T2|| : 6.5828 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 | | -0.811852 | | 3 1 | 2 4 | 95 | | 0.499752 | | 3 1 | 3 4 | 96 | | 0.207337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030712 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030038 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= 0.542847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291335 7.927636 2 0.500020 13.606232 3 0.542840 14.771440 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.617175320191834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9681 % Double Excitation Contribution (+/-): 0.1659 % / 0.8660 % ||T1||/||T2|| : 9.7933 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 | | 0.824981 | | 3 1 | 2 5 | 126 | | -0.513184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022666 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026352 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022640 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3261 % Double Excitation Contribution (+/-): 0.2587 % / 1.4152 % ||T1||/||T2|| : 7.6642 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 | | 0.525249 | | 3 1 | 2 5 | 126 | | 0.821670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028284 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046450 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7444 % Double Excitation Contribution (+/-): 0.4805 % / 1.7751 % ||T1||/||T2|| : 6.5828 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 | | -0.811852 | | 3 1 | 2 4 | 95 | | 0.499752 | | 3 1 | 3 4 | 96 | | 0.207336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030711 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030038 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= 0.500020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291431 7.930254 2 0.500128 13.609184 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= 0.500128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291431 7.930250 2 0.500128 13.609181 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 -112.659887584830756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9698 % Double Excitation Contribution (+/-): 0.1657 % / 0.8646 % ||T1||/||T2|| : 9.8013 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 | | 0.824952 | | 3 1 | 2 5 | 126 | | -0.513243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022644 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026317 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022595 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3303 % Double Excitation Contribution (+/-): 0.2580 % / 1.4117 % ||T1||/||T2|| : 7.6740 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 | | 0.525281 | | 3 1 | 2 5 | 126 | | 0.821675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028237 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046380 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032590 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033720 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025844 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291868 7.942140 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291868 7.942124 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.868148074717496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9799 % Double Excitation Contribution (+/-): 0.1645 % / 0.8557 % ||T1||/||T2|| : 9.8502 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 | | 0.824847 | | 3 1 | 2 5 | 126 | | -0.513460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022468 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026088 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022354 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020200 ******************************************************************************* -------------------------- 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= 0.710025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5200793200 14.1520781954 2 0.5232266763 14.2377221190 3 0.7056790315 19.2025032546 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.639936462611459 @@ 4 2 -112.636789106236236 @@ 4 3 -112.454336751100072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1644 % Double Excitation Contribution : 4.8356 % ||T1||/||T2|| : 4.4362 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 | | 0.576974 | | 2 3 | 2 1 | 113 | | -0.342958 | | 3 2 | 1 1 | 81 | | -0.576974 | | 3 2 | 2 1 | 82 | | 0.342958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.044242 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.044242 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.044242 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.044242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9489 % Double Excitation Contribution : 8.0511 % ||T1||/||T2|| : 3.3794 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 | | 0.571579 | | 2 3 | 2 1 | 113 | | -0.334733 | | 3 2 | 1 1 | 81 | | 0.571579 | | 3 2 | 2 1 | 82 | | -0.334733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.101753 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.074770 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0572 % Double Excitation Contribution : 8.9428 % ||T1||/||T2|| : 3.1910 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 | | 0.341846 | | 2 3 | 2 1 | 113 | | 0.537438 | | 3 2 | 1 1 | 81 | | 0.341845 | | 3 2 | 2 1 | 82 | | 0.537437 | | 4 1 | 1 5 | 65 | | -0.285338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074020 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.074020 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.109031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059809 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= 0.705679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520087 14.152282 2 0.523235 14.237953 3 0.705687 19.202710 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.454329155795833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1657 % Double Excitation Contribution : 4.8343 % ||T1||/||T2|| : 4.4368 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 | | 0.576982 | | 2 3 | 2 1 | 113 | | -0.342953 | | 3 2 | 1 1 | 81 | | -0.576982 | | 3 2 | 2 1 | 82 | | 0.342953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.044234 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.044234 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.044234 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.044234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9489 % Double Excitation Contribution : 8.0511 % ||T1||/||T2|| : 3.3795 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 | | 0.571583 | | 2 3 | 2 1 | 113 | | -0.334727 | | 3 2 | 1 1 | 81 | | 0.571583 | | 3 2 | 2 1 | 82 | | -0.334727 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.101752 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.074769 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0602 % Double Excitation Contribution : 8.9398 % ||T1||/||T2|| : 3.1915 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 | | 0.341836 | | 2 3 | 2 1 | 113 | | 0.537458 | | 3 2 | 1 1 | 81 | | 0.341835 | | 3 2 | 2 1 | 82 | | 0.537458 | | 4 1 | 1 5 | 65 | | -0.285337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074010 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.074009 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.109020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.190851 Printed all double excitations greater than 0.059799 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= 0.523235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520324 14.158738 2 0.523631 14.248734 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= 0.523631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520324 14.158728 2 0.523631 14.248716 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 -112.636385089791261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2247 % Double Excitation Contribution : 4.7753 % ||T1||/||T2|| : 4.4656 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 | | 0.577163 | | 2 3 | 2 1 | 113 | | -0.343115 | | 3 2 | 1 1 | 81 | | -0.577163 | | 3 2 | 2 1 | 82 | | 0.343115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011945 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011945 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.009133 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.012076 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.022075 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011868 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015855 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010335 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.009133 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.012076 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022075 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011868 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015855 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.010335 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.009133 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.022075 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015855 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.012076 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011868 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.010335 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.009133 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.022075 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015855 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.012076 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011868 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010335 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.014608 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010355 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011933 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012131 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.012239 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011780 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.014608 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.014135 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012155 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.043704 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.020897 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026117 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.028507 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.021766 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020367 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.025666 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.021766 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014989 | | 4 1 1 1 | 10 37 5 4 | 74 202 | 79692 | -0.008830 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.014608 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.014135 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.012155 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.043704 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.020897 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026117 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.014702 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011699 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010355 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009366 | | 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.009146 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011861 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010326 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010226 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011861 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011933 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012131 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.043704 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.018057 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031827 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012420 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.025666 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.021766 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014989 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.014608 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010355 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043704 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.018057 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031827 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012420 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.014702 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011699 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010355 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009366 | | 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.009146 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010326 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.010226 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012239 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011780 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.028507 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.021766 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020367 | | 2 1 3 1 | 13 55 1 5 | 124 275 | 90108 | -0.008830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.008741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0969 % Double Excitation Contribution : 7.9031 % ||T1||/||T2|| : 3.4137 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 | | 0.571992 | | 2 3 | 2 1 | 113 | | -0.335174 | | 3 2 | 1 1 | 81 | | 0.571992 | | 3 2 | 2 1 | 82 | | -0.335174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.099625 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.073602 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.073602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.191934 Printed all double excitations greater than 0.056225 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520327 14.158811 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.639689031623391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2247 % Double Excitation Contribution : 4.7753 % ||T1||/||T2|| : 4.4656 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 | | 0.577163 | | 2 3 | 2 1 | 113 | | -0.343115 | | 3 2 | 1 1 | 81 | | -0.577163 | | 3 2 | 2 1 | 82 | | 0.343115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011945 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011945 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.009133 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.012076 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.022075 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011868 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015855 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010335 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.009133 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.012076 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022075 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011868 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015855 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.010335 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.009133 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.022075 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015855 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.012076 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011868 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.010335 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.009133 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.022075 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015855 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.012076 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011868 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010335 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.014608 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010355 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011933 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012131 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.012239 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011780 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.014608 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.014135 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012155 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.043704 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.020897 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026117 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.028507 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.021766 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020367 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.025666 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.021766 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014989 | | 4 1 1 1 | 10 37 5 4 | 74 202 | 79692 | -0.008830 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.014608 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.014135 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.012155 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.043704 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.020897 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026117 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.014702 | | 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011699 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010355 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009366 | | 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.009146 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011861 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010326 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010226 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011861 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011933 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012131 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.043704 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.018057 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031827 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012420 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.025666 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.021766 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014989 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.014608 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010355 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043704 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.018057 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031827 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012420 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.014702 | | 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011699 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010355 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009366 | | 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.009146 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010326 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.010226 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012239 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011780 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.028507 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.021766 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020367 | | 2 1 3 1 | 13 55 1 5 | 124 275 | 90108 | -0.008830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.008741 ******************************************************************************* -------------------------- 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= 0.706012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4922337440 13.3943615292 2 0.5125208616 13.9464020806 3 0.7027644827 19.1231943483 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.667782038578707 @@ 4 2 -112.647494920983377 @@ 4 3 -112.457251299866613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7770 % Double Excitation Contribution (+/-): 0.2042 % / 1.0188 % ||T1||/||T2|| : 8.9870 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 | | 0.575434 | | 2 3 | 2 1 | 113 | | -0.355323 | | 3 2 | 1 1 | 81 | | 0.575434 | | 3 2 | 2 1 | 82 | | -0.355323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005217 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005217 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004686 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006284 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005490 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006211 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004865 | | 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004638 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006032 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010501 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005952 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007467 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005143 | | 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004638 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010501 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007467 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006032 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005952 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005143 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006211 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006284 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004865 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005490 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004686 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005414 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005893 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005892 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004825 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005307 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006002 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005743 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007228 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007805 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007110 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004671 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005894 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015445 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006827 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008151 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011339 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005062 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013319 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008547 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009643 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010946 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010455 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007617 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004468 | | 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004598 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007228 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007805 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007110 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004671 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005894 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015445 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006827 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011339 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005140 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007891 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006337 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005112 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005207 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004980 | | 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004800 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008151 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005062 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005431 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005281 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005414 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005893 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005892 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021369 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.008040 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016410 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005834 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010946 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010455 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007617 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004468 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021369 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.008040 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016410 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005834 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005140 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007891 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006337 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005112 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005207 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004980 | | 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004800 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005431 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005281 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004825 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005307 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006002 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005743 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013319 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008547 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009643 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.004424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7157 % Double Excitation Contribution (+/-): 0.2394 % / 2.0449 % ||T1||/||T2|| : 6.5404 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 | | -0.584466 | | 2 3 | 2 1 | 113 | | 0.346646 | | 3 2 | 1 1 | 81 | | 0.584466 | | 3 2 | 2 1 | 82 | | -0.346646 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053229 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039220 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.039220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7136 % Double Excitation Contribution (+/-): 0.3966 % / 1.8898 % ||T1||/||T2|| : 6.5373 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 | | 0.356207 | | 2 3 | 2 1 | 113 | | 0.587194 | | 3 2 | 1 1 | 81 | | 0.356209 | | 3 2 | 2 1 | 82 | | 0.587198 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037522 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.037522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197700 Printed all double excitations greater than 0.030242 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= 0.702764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492232 13.394304 2 0.512521 13.946395 3 0.702757 19.122991 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.457258772143376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7770 % Double Excitation Contribution (+/-): 0.2042 % / 1.0188 % ||T1||/||T2|| : 8.9870 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 | | 0.575434 | | 2 3 | 2 1 | 113 | | -0.355324 | | 3 2 | 1 1 | 81 | | 0.575434 | | 3 2 | 2 1 | 82 | | -0.355324 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005217 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005217 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004686 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006284 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005490 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006211 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004865 | | 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004638 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006032 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010501 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005952 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007467 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005143 | | 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004638 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010501 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007467 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006032 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005952 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005143 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006211 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006284 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004865 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005490 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004686 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005414 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005893 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005892 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004825 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005307 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006002 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005743 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007228 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007805 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007110 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004671 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005894 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015445 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006827 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008151 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011339 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005062 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013320 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008547 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009643 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010946 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010455 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007617 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004468 | | 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004598 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007228 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007805 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007110 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004671 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005894 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015445 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006827 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011339 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005140 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007891 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006337 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005112 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005207 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004980 | | 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004800 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008151 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005062 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005431 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005281 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005414 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005893 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005892 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021369 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.008040 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016410 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005834 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010946 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010455 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007617 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004468 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021369 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.008040 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016410 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005834 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005140 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007891 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006337 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005112 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005207 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004980 | | 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004800 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005431 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005281 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004825 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005307 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006002 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005743 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013320 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008547 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009643 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.004424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7157 % Double Excitation Contribution (+/-): 0.2394 % / 2.0449 % ||T1||/||T2|| : 6.5404 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 | | -0.584466 | | 2 3 | 2 1 | 113 | | 0.346646 | | 3 2 | 1 1 | 81 | | 0.584466 | | 3 2 | 2 1 | 82 | | -0.346646 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053229 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039220 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.039220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7136 % Double Excitation Contribution (+/-): 0.3966 % / 1.8898 % ||T1||/||T2|| : 6.5373 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 | | 0.356204 | | 2 3 | 2 1 | 113 | | 0.587195 | | 3 2 | 1 1 | 81 | | 0.356206 | | 3 2 | 2 1 | 82 | | 0.587200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037522 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.037522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197700 Printed all double excitations greater than 0.030242 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= 0.512521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492382 13.398397 2 0.512943 13.957876 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= 0.512943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492382 13.398403 2 0.512943 13.957877 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.647073237965529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.2021 % / 1.0054 % ||T1||/||T2|| : 9.0451 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 | | 0.575436 | | 2 3 | 2 1 | 113 | | -0.355472 | | 3 2 | 1 1 | 81 | | 0.575436 | | 3 2 | 2 1 | 82 | | -0.355472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005185 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005185 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004676 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006248 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005458 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006155 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004841 | | 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004618 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006017 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010422 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005934 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007420 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005130 | | 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004618 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010422 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007420 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006017 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005934 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005130 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006155 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006248 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004841 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005458 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004676 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005320 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005819 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005824 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004725 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005190 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005934 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005668 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007167 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007761 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007058 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004651 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005869 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015211 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006751 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008088 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011259 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005028 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013169 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008453 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009591 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010812 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010342 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007577 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004430 | | 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004563 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007167 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007761 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007058 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004651 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005869 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015211 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006751 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011259 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005101 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007813 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006304 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005073 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005186 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004949 | | 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004784 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008088 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005028 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005409 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005266 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005320 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005819 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005824 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021092 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.007954 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016305 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005817 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010812 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010342 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007577 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004430 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021092 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.007954 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016305 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005817 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005101 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007813 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006304 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005073 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005186 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004949 | | 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004784 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005409 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005266 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004725 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005190 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005934 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005668 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013169 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008453 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009591 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.004396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7637 % Double Excitation Contribution (+/-): 0.2365 % / 1.9999 % ||T1||/||T2|| : 6.6118 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 | | -0.584526 | | 2 3 | 2 1 | 113 | | 0.346946 | | 3 2 | 1 1 | 81 | | 0.584526 | | 3 2 | 2 1 | 82 | | -0.346946 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.051997 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.038529 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.038529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029909 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492398 13.398830 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.667617835647775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7937 % Double Excitation Contribution (+/-): 0.2019 % / 1.0045 % ||T1||/||T2|| : 9.0497 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 | | 0.575437 | | 2 3 | 2 1 | 113 | | -0.355487 | | 3 2 | 1 1 | 81 | | 0.575437 | | 3 2 | 2 1 | 82 | | -0.355487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005182 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005182 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004676 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006245 | | 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005456 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006152 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004840 | | 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004615 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006015 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010416 | | 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005933 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007417 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005129 | | 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004615 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010416 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007417 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006015 | | 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005933 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005129 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006152 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006245 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004840 | | 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005456 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004676 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005313 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005812 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005817 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004719 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005181 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005930 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005663 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007163 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007758 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007054 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004649 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005866 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015194 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006749 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008078 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011251 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005023 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013163 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008447 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009588 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010807 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010336 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007574 | | 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004427 | | 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004561 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007163 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007758 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007054 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004649 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005866 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015194 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006749 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011251 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005098 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007808 | | 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006302 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005072 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005184 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004947 | | 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004782 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008078 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005023 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005408 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005265 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005313 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005812 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005817 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021072 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.007952 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016296 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005815 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010807 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010336 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007574 | | 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004427 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021072 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.007952 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016296 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005815 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005098 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007808 | | 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006302 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005072 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005184 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004947 | | 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004782 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005408 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005265 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004719 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005181 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005930 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005663 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013163 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008447 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009588 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.004393 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7037824100 Total MP2 energy: -113.1368720711 Total CC2 energy: -113.1407978139 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4651851 | 12.65833 | 102096.331 | 96.08 | | ^1A1 | 2 | 0.5045363 | 13.72913 | 110732.927 | 97.09 | | ^1A1 | 3 | 0.5386162 | 14.65649 | 118212.588 | 97.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4346298 | 11.82688 | 95390.207 | 99.14 | | ^3A1 | 2 | 0.4628135 | 12.59379 | 101575.812 | 99.21 | | ^3A1 | 3 | 0.4765425 | 12.96738 | 104588.979 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3837875 | 10.44339 | 84231.624 | 96.44 | | ^1B1 | 2 | 0.5250733 | 14.28797 | 115240.257 | 96.66 | | ^1B1 | 3 | 0.5889453 | 16.02602 | 129258.561 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2946438 | 8.01767 | 64666.848 | 99.39 | | ^3B1 | 2 | 0.5071286 | 13.79967 | 111301.872 | 99.04 | | ^3B1 | 3 | 0.5423442 | 14.75794 | 119030.792 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3837875 | 10.44339 | 84231.624 | 96.44 | | ^1B2 | 2 | 0.5250733 | 14.28797 | 115240.257 | 96.66 | | ^1B2 | 3 | 0.5889453 | 16.02602 | 129258.561 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2946438 | 8.01767 | 64666.848 | 99.39 | | ^3B2 | 2 | 0.5071286 | 13.79967 | 111301.872 | 99.04 | | ^3B2 | 3 | 0.5423442 | 14.75794 | 119030.792 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5286223 | 14.38454 | 116019.184 | 97.02 | | ^1A2 | 2 | 0.5386162 | 14.65649 | 118212.586 | 96.56 | | ^1A2 | 3 | 0.7139894 | 19.42864 | 156702.549 | 95.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4997798 | 13.59970 | 109688.980 | 99.17 | | ^3A2 | 2 | 0.5280967 | 14.37024 | 115903.817 | 98.95 | | ^3A2 | 3 | 0.7094426 | 19.30491 | 155704.644 | 98.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6756126973 2 ^1A1 -112.6362614713 3 ^1A1 -112.6021816281 1 ^3A1 -112.7061680461 2 ^3A1 -112.6779843548 3 ^3A1 -112.6642553574 1 ^1B1 -112.7570102929 2 ^1B1 -112.6157245625 3 ^1B1 -112.5518524703 1 ^3B1 -112.8461539709 2 ^3B1 -112.6336691672 3 ^3B1 -112.5984536143 1 ^1B2 -112.7570102929 2 ^1B2 -112.6157245625 3 ^1B2 -112.5518524703 1 ^3B2 -112.8461539709 2 ^3B2 -112.6336691672 3 ^3B2 -112.5984536143 1 ^1A2 -112.6121755099 2 ^1A2 -112.6021816365 3 ^1A2 -112.4268084614 1 ^3A2 -112.6410180416 2 ^3A2 -112.6127011609 3 ^3A2 -112.4313552474 Total SCF energy: -112.7037824100 Total RSTAR energy: -113.1407978139 Total CCSD energy: -113.1445673966 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4644981 | 12.63964 | 101945.539 | 94.52 | | ^1A1 | 2 | 0.5017756 | 13.65401 | 110127.009 | 95.52 | | ^1A1 | 3 | 0.5266780 | 14.33164 | 115592.462 | 94.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4339521 | 11.80844 | 95241.482 | 98.85 | | ^3A1 | 2 | 0.4570882 | 12.43800 | 100319.263 | 99.10 | | ^3A1 | 3 | 0.4733477 | 12.88045 | 103887.818 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3807847 | 10.36168 | 83572.586 | 94.77 | | ^1B1 | 2 | 0.5243934 | 14.26947 | 115091.055 | 95.41 | | ^1B1 | 3 | 0.5922957 | 16.11719 | 129993.887 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2934445 | 7.98503 | 64403.631 | 99.16 | | ^3B1 | 2 | 0.5049553 | 13.74053 | 110824.884 | 98.66 | | ^3B1 | 3 | 0.5445280 | 14.81736 | 119510.084 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3807847 | 10.36168 | 83572.586 | 94.77 | | ^1B2 | 2 | 0.5243934 | 14.26947 | 115091.055 | 95.41 | | ^1B2 | 3 | 0.5922957 | 16.11719 | 129993.887 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2934445 | 7.98503 | 64403.631 | 99.16 | | ^3B2 | 2 | 0.5049553 | 13.74053 | 110824.884 | 98.66 | | ^3B2 | 3 | 0.5445280 | 14.81736 | 119510.084 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5221268 | 14.20779 | 114593.586 | 96.09 | | ^1A2 | 2 | 0.5266780 | 14.33164 | 115592.455 | 93.90 | | ^1A2 | 3 | 0.7100247 | 19.32076 | 155832.417 | 94.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4924930 | 13.40142 | 108089.724 | 99.01 | | ^3A2 | 2 | 0.5160153 | 14.04149 | 113252.276 | 98.32 | | ^3A2 | 3 | 0.7060118 | 19.21156 | 154951.678 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6800693378 2 ^1A1 -112.6427918177 3 ^1A1 -112.6178893825 1 ^3A1 -112.7106152721 2 ^3A1 -112.6874791960 3 ^3A1 -112.6712196662 1 ^1B1 -112.7637826740 2 ^1B1 -112.6201739607 3 ^1B1 -112.5522716620 1 ^3B1 -112.8511228585 2 ^3B1 -112.6396120639 3 ^3B1 -112.6000393830 1 ^1B2 -112.7637826740 2 ^1B2 -112.6201739607 3 ^1B2 -112.5522716620 1 ^3B2 -112.8511228585 2 ^3B2 -112.6396120639 3 ^3B2 -112.6000393830 1 ^1A2 -112.6224405966 2 ^1A2 -112.6178894143 3 ^1A2 -112.4345426563 1 ^3A2 -112.6520743722 2 ^3A2 -112.6285520533 3 ^3A2 -112.4385555990 Total SCF energy: -112.7037824100 Total RSTAR energy: -113.1445673966 Total CC3 energy: -113.1600157826 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4582176 | 12.46874 | 100567.147 | 93.14 | | ^1A1 | 2 | 0.4967484 | 13.51721 | 109023.667 | 94.61 | | ^1A1 | 3 | 0.5236284 | 14.24865 | 114923.147 | 93.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4287707 | 11.66744 | 94104.288 | 98.56 | | ^3A1 | 2 | 0.4570594 | 12.43722 | 100312.939 | 98.90 | | ^3A1 | 3 | 0.4695565 | 12.77728 | 103055.739 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3772944 | 10.26670 | 82806.546 | 93.57 | | ^1B1 | 2 | 0.5194662 | 14.13540 | 114009.658 | 94.28 | | ^1B1 | 3 | 0.5880666 | 16.00211 | 129065.707 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2918677 | 7.94212 | 64057.557 | 98.98 | | ^3B1 | 2 | 0.5001282 | 13.60918 | 109765.451 | 98.33 | | ^3B1 | 3 | 0.5428405 | 14.77144 | 119139.709 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3772944 | 10.26670 | 82806.546 | 93.57 | | ^1B2 | 2 | 0.5194662 | 14.13540 | 114009.658 | 94.28 | | ^1B2 | 3 | 0.5880666 | 16.00211 | 129065.707 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2918677 | 7.94212 | 64057.557 | 98.98 | | ^3B2 | 2 | 0.5001282 | 13.60918 | 109765.451 | 98.33 | | ^3B2 | 3 | 0.5428405 | 14.77144 | 119139.709 | 97.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5203268 | 14.15881 | 114198.521 | 95.22 | | ^1A2 | 2 | 0.5236307 | 14.24872 | 114923.652 | 92.10 | | ^1A2 | 3 | 0.7056866 | 19.20271 | 154880.311 | 91.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4923979 | 13.39883 | 108068.857 | 98.79 | | ^3A2 | 2 | 0.5129425 | 13.95788 | 112577.875 | 97.76 | | ^3A2 | 3 | 0.7027570 | 19.12299 | 154237.334 | 97.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7017981399 2 ^1A1 -112.6632673999 3 ^1A1 -112.6363873907 1 ^3A1 -112.7312450952 2 ^3A1 -112.7029563964 3 ^3A1 -112.6904592795 1 ^1B1 -112.7827213929 2 ^1B1 -112.6405495558 3 ^1B1 -112.5719491457 1 ^3B1 -112.8681480747 2 ^3B1 -112.6598875848 3 ^3B1 -112.6171753202 1 ^1B2 -112.7827213929 2 ^1B2 -112.6405495558 3 ^1B2 -112.5719491457 1 ^3B2 -112.8681480747 2 ^3B2 -112.6598875848 3 ^3B2 -112.6171753202 1 ^1A2 -112.6396890316 2 ^1A2 -112.6363850898 3 ^1A2 -112.4543291558 1 ^3A2 -112.6676178356 2 ^3A2 -112.6470732380 3 ^3A2 -112.4572587721 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 55442.932 19638.222 Date and time (Linux) : Thu Jan 23 01:53:50 2020 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 24 minutes 13 seconds Total wall time used in DALTON: 5 hours 27 minutes 22 seconds Date and time (Linux) : Thu Jan 23 01:53:50 2020 Host name : nazare050.cluster