************************************************************************ *************** 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 15:15:38 2020 Host name : nazare081.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 0.21 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 7.09 seconds Total CPU time used in HERMIT: 7.63 seconds Total wall time used in HERMIT: 1.92 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 15:15:40 2020 Host name : nazare081.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.26 seconds WALL time used in FORMSUP is 0.68 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 : 2.881 1.083 .-----------------------------------. | --- 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 15:15:42 2020 Host name : nazare081.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 : 3.03 seconds Total wall time used in SIRIUS : 1.12 seconds Date and time (Linux) : Wed Jan 22 15:15:42 2020 Host name : nazare081.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6511 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2801 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -113.0620678216690180 Iter. 1: Coupled cluster CC2 energy : -113.0619202413441116 Iter. 2: Coupled cluster CC2 energy : -113.0651427920929137 Iter. 3: Coupled cluster CC2 energy : -113.0657458989887658 Iter. 4: Coupled cluster CC2 energy : -113.0656574497537150 Iter. 5: Coupled cluster CC2 energy : -113.0656520883722038 Iter. 6: Coupled cluster CC2 energy : -113.0656545628093852 Iter. 7: Coupled cluster CC2 energy : -113.0656546661829793 Iter. 8: Coupled cluster CC2 energy : -113.0656545738248866 Iter. 9: Coupled cluster CC2 energy : -113.0656545760759570 CC2 energy converged to within 0.10D-07 is -113.065654576076 Final 2-norm of the CC vector function: 6.98282727D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7037824100 Total MP2 energy: -113.0620678217 Total CC2 energy: -113.0656545761 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4646514686 12.6438096352 2 0.5040158561 13.7149691073 3 0.5386022544 14.6561128795 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.601003107498883 @@ 1 2 -112.561638720011842 @@ 1 3 -112.527052321723517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0856 % Double Excitation Contribution : 3.9144 % ||T1||/||T2|| : 4.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.962758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065463 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.060891 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.044440 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.069847 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.069847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196047 Printed all double excitations greater than 0.039570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0986 % Double Excitation Contribution : 2.9014 % ||T1||/||T2|| : 5.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.048399 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.078802 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.043157 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.047166 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.047166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0116 % Double Excitation Contribution : 2.9884 % ||T1||/||T2|| : 5.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.594871 | | 2 2 | 2 1 | 167 | | -0.334088 | | 3 3 | 1 1 | 197 | | -0.594875 | | 3 3 | 2 1 | 198 | | 0.334091 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.039194 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.039196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034574 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4339457961 11.8082657845 2 0.4625747180 12.5872983783 3 0.4762963505 12.9606829924 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.631708779957648 @@ 1 2 -112.603079858038797 @@ 1 3 -112.589358225533999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1421 % Double Excitation Contribution (+/-): 0.2317 % / 0.6262 % ||T1||/||T2|| : 10.7499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.851169 | | 1 1 | 2 3 | 112 | | -0.469451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.019812 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.027756 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.027756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2072 % Double Excitation Contribution (+/-): 0.2742 % / 0.5186 % ||T1||/||T2|| : 11.1864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.370053 | | 1 1 | 2 3 | 112 | | 0.532618 | | 2 2 | 1 1 | 166 | | -0.414156 | | 2 2 | 2 1 | 167 | | 0.269328 | | 3 3 | 1 1 | 197 | | -0.414149 | | 3 3 | 2 1 | 198 | | 0.269322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.026438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1453 % Double Excitation Contribution (+/-): 0.2579 % / 0.5968 % ||T1||/||T2|| : 10.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.286177 | | 1 1 | 2 3 | 112 | | 0.657228 | | 2 2 | 1 1 | 166 | | 0.394923 | | 2 2 | 2 1 | 167 | | -0.239571 | | 3 3 | 1 1 | 197 | | 0.394914 | | 3 3 | 2 1 | 198 | | -0.239565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018490 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3841311844 10.4527412450 2 0.5251351353 14.2896539278 3 0.5899032302 16.0520834444 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.681523391703180 @@ 2 2 -112.540519440812744 @@ 2 3 -112.475751345848280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4423 % Double Excitation Contribution : 3.5577 % ||T1||/||T2|| : 5.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.895351 | | 2 1 | 2 3 | 64 | | -0.339880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.047677 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047902 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.041939 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.041607 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.044826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6633 % Double Excitation Contribution : 3.3367 % ||T1||/||T2|| : 5.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.364129 | | 2 1 | 2 3 | 64 | | 0.887798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055570 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.069033 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.038253 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.051581 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.040406 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.037907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196635 Printed all double excitations greater than 0.036533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5551 % Double Excitation Contribution : 5.4449 % ||T1||/||T2|| : 4.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.850447 | | 2 1 | 2 2 | 33 | | -0.383041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070551 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.083763 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | -0.047166 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.047629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.194479 Printed all double excitations greater than 0.046668 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2948787655 8.0240593835 2 0.5068694209 13.7926185571 3 0.5429497957 14.7744154979 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.770775810571408 @@ 2 2 -112.558785155149636 @@ 2 3 -112.522704780362616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3938 % Double Excitation Contribution (+/-): 0.1490 % / 0.4573 % ||T1||/||T2|| : 12.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.825080 | | 2 1 | 2 3 | 64 | | -0.516622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016454 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.017035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0421 % Double Excitation Contribution (+/-): 0.2327 % / 0.7251 % ||T1||/||T2|| : 10.1685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.528431 | | 2 1 | 2 3 | 64 | | 0.820611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.019595 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (+) 14241 | 0.019988 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.026254 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023527 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4296 % Double Excitation Contribution (+/-): 0.4611 % / 1.1092 % ||T1||/||T2|| : 7.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.825279 | | 2 1 | 2 2 | 33 | | -0.491769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.026449 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.032350 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.027604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025063 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3841311844 10.4527412450 2 0.5251351353 14.2896539278 3 0.5899032302 16.0520834444 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.681523391703180 @@ 3 2 -112.540519440813071 @@ 3 3 -112.475751345848280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4423 % Double Excitation Contribution : 3.5577 % ||T1||/||T2|| : 5.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.895351 | | 3 1 | 2 3 | 64 | | -0.339880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.047677 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047902 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.041607 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.044826 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.041939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6633 % Double Excitation Contribution : 3.3367 % ||T1||/||T2|| : 5.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.364129 | | 3 1 | 2 3 | 64 | | 0.887798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055570 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.069033 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.038253 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.040406 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.051581 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.037907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196635 Printed all double excitations greater than 0.036533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5551 % Double Excitation Contribution : 5.4449 % ||T1||/||T2|| : 4.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.850447 | | 3 1 | 2 2 | 33 | | -0.383041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.083763 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | -0.047166 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.047629 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.194479 Printed all double excitations greater than 0.046668 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2948787655 8.0240593835 2 0.5068694209 13.7926185571 3 0.5429497957 14.7744154979 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.770775810571394 @@ 3 2 -112.558785155149948 @@ 3 3 -112.522704780362602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3938 % Double Excitation Contribution (+/-): 0.1490 % / 0.4573 % ||T1||/||T2|| : 12.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.825080 | | 3 1 | 2 3 | 64 | | -0.516622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.016454 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.017035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0421 % Double Excitation Contribution (+/-): 0.2327 % / 0.7251 % ||T1||/||T2|| : 10.1685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.528431 | | 3 1 | 2 3 | 64 | | 0.820611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (+) 14272 | 0.019988 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026254 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.019595 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023527 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4296 % Double Excitation Contribution (+/-): 0.4611 % / 1.1092 % ||T1||/||T2|| : 7.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.825279 | | 3 1 | 2 2 | 33 | | -0.491769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027604 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.032350 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.026449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025063 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5287021637 14.3867177078 2 0.5386022701 14.6561133087 3 0.7134225876 19.4132161360 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.536952412424668 @@ 4 2 -112.527052305953120 @@ 4 3 -112.352231988447883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0229 % Double Excitation Contribution : 2.9771 % ||T1||/||T2|| : 5.7088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.587346 | | 2 3 | 2 1 | 81 | | -0.340987 | | 3 2 | 1 1 | 49 | | -0.587344 | | 3 2 | 2 1 | 50 | | 0.340985 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.034532 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.034533 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.034532 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.034533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5624 % Double Excitation Contribution : 3.4376 % ||T1||/||T2|| : 5.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.593490 | | 2 3 | 2 1 | 81 | | -0.333312 | | 3 2 | 1 1 | 49 | | 0.593496 | | 3 2 | 2 1 | 50 | | -0.333314 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.041416 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.041416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196532 Printed all double excitations greater than 0.037081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7652 % Double Excitation Contribution : 4.2348 % ||T1||/||T2|| : 4.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.329159 | | 2 3 | 2 1 | 81 | | 0.590610 | | 3 2 | 1 1 | 49 | | 0.329167 | | 3 2 | 2 1 | 50 | | 0.590624 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.043140 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.043140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.041157 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4999116878 13.6032890078 2 0.5281870068 14.3726995773 3 0.7088555985 19.2889420412 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.565742888273832 @@ 4 2 -112.537467569256734 @@ 4 3 -112.356798977537096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1746 % Double Excitation Contribution (+/-): 0.2016 % / 0.6238 % ||T1||/||T2|| : 10.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.579301 | | 2 3 | 2 1 | 81 | | -0.354154 | | 3 2 | 1 1 | 49 | | 0.579245 | | 3 2 | 2 1 | 50 | | -0.354112 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.003913 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003828 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.003741 | | 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.003727 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.005180 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.006059 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.004028 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.003856 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.003691 | | 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.003727 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006058 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.003855 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005181 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.004028 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.003691 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003828 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.003741 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.003914 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.004119 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.004010 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.004124 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.004565 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004135 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.003723 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.006316 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005278 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004044 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.004854 | | 4 1 1 1 | 16 46 1 2 | 16 101 | (+) 37912 | 0.003932 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.004345 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.004284 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004158 | | 4 1 1 1 | 4 53 1 2 | 4 108 | (-) 38670 | 0.003711 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.003756 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004160 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.004119 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.004010 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.004125 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.004566 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004136 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.003724 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.006317 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.005278 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004044 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.004853 | | 4 1 1 1 | 13 55 1 3 | 13 165 | (+) 44949 | 0.003932 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005643 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005526 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.004545 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005741 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.003817 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004448 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.015837 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.004259 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012903 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005019 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009023 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005974 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.006997 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005644 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005528 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.004545 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005742 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.003816 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004448 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013582 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.004530 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010596 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.003932 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013579 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.004529 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009977 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010595 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.006044 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.003932 | | 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.005459 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008048 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007155 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006143 | | 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.003891 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.015841 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.004260 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012904 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005019 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.004345 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.004285 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004159 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.003756 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004161 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008050 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007156 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006145 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009977 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009024 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.005974 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.006999 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006045 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (-) 45676 | 0.003712 | | 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | 0.003892 | | 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.005460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.003634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9574 % Double Excitation Contribution (+/-): 0.2373 % / 0.8052 % ||T1||/||T2|| : 9.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.593765 | | 2 3 | 2 1 | 81 | | 0.343026 | | 3 2 | 1 1 | 49 | | 0.593802 | | 3 2 | 2 1 | 50 | | -0.343042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005430 | | 3 2 1 1 | 1 1 2 1 | 32 1 | (-) 32 | 0.005215 | | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.005667 | | 3 2 1 1 | 1 1 3 1 | 63 1 | (-) 63 | 0.004432 | | 3 2 1 1 | 1 1 1 2 | 1 32 | (-) 5085 | 0.005215 | | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | -0.007686 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.004933 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005666 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.004932 | | 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | 0.005467 | | 3 2 1 1 | 1 1 1 3 | 1 63 | (-) 10169 | 0.004432 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.013090 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.009207 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.009207 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.006030 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004119 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.004119 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004119 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.004119 | | 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | 0.004885 | | 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | -0.004885 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.004352 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.004251 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.004713 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.004761 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004416 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.006408 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.005511 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004155 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005194 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.004460 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.004480 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004116 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004209 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004351 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004251 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.004715 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.004762 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004417 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006407 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005510 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004154 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005192 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006044 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005957 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.004911 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.006180 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.004104 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004750 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.019764 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.005953 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014235 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005310 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009326 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006193 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.006947 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006045 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.005957 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004911 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006179 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004103 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.004749 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.015130 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005268 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011022 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004439 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015128 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.005268 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.011132 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011024 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.007073 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.004439 | | 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.005977 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008641 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.008573 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006592 | | 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.004380 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.019766 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.005953 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014232 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.005309 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.004460 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.004480 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004116 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.004208 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.008641 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.008572 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006592 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011130 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.009326 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.006192 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006947 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.007072 | | 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004380 | | 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | -0.005977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.004084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6477 % Double Excitation Contribution (+/-): 0.3710 % / 0.9812 % ||T1||/||T2|| : 8.5410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.350309 | | 2 3 | 2 1 | 81 | | 0.592892 | | 3 2 | 1 1 | 49 | | 0.350343 | | 3 2 | 2 1 | 50 | | 0.592959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.004818 | | 3 2 1 1 | 1 2 2 1 | 32 2 | (-) 196 | 0.004727 | | 3 2 1 1 | 2 1 1 2 | 2 32 | (-) 5086 | -0.004726 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.005813 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004819 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | -0.005813 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010347 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.010349 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.007394 | | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.005832 | | 1 2 3 1 | 41 2 1 1 | 150 2 | (-) 314 | 0.005175 | | 3 1 1 2 | 2 2 1 1 | 2 95 | (-) 15418 | -0.005175 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.007393 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.005831 | | 4 1 2 2 | 4 17 1 1 | 97 110 | (-) 17973 | 0.004689 | | 4 1 2 2 | 1 20 1 1 | 94 113 | (+) 18462 | 0.004780 | | 4 1 2 2 | 1 20 1 1 | 94 113 | (-) 18462 | 0.004690 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.004839 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006263 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013488 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005413 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.005831 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.008355 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005496 | | 4 1 1 1 | 2 47 2 2 | 18 102 | (+) 38024 | 0.005092 | | 4 1 1 1 | 2 47 2 2 | 18 102 | (-) 38024 | -0.005522 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (+) 38131 | 0.008380 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006321 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.004768 | | 4 1 1 1 | 4 48 2 2 | 20 103 | (+) 38136 | -0.004775 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.004834 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.005011 | | 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | 0.004838 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.004838 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006263 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013487 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005414 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | -0.005830 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.008353 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005495 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.008528 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006994 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.006297 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007322 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.004755 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.005134 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004952 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014563 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012131 | | 3 1 2 1 | 21 47 1 2 | 69 102 | (-) 38075 | -0.009258 | | 3 1 2 1 | 23 47 1 2 | 71 102 | (+) 38077 | 0.008413 | | 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | -0.009553 | | 3 1 2 1 | 26 47 1 2 | 74 102 | (-) 38080 | -0.005792 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.005870 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.007488 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.021154 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.017058 | | 3 1 2 1 | 26 48 1 2 | 74 103 | (-) 38190 | 0.006520 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.008527 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006993 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.006295 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007319 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.004754 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.005134 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004953 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013197 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010627 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013196 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.015945 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.013035 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010631 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.005164 | | 2 1 3 1 | 2 47 1 2 | 81 102 | (-) 38087 | 0.005066 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.019149 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.009797 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.015695 | | 2 1 3 1 | 24 48 1 2 | 103 103 | (-) 38219 | -0.004716 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (+) 38220 | 0.006314 | | 2 1 3 1 | 26 48 1 2 | 105 103 | (-) 38221 | 0.005571 | | 2 1 3 1 | 28 48 1 2 | 107 103 | (-) 38223 | 0.004774 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014564 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012126 | | 4 2 1 2 | 15 1 1 1 | 15 166 | (+) 45061 | 0.005092 | | 4 2 1 2 | 15 1 1 1 | 15 166 | (-) 45061 | -0.005522 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (+) 45168 | 0.008379 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006321 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.004768 | | 4 2 1 2 | 1 2 2 1 | 17 167 | (+) 45173 | -0.004774 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.004834 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.005010 | | 3 2 2 2 | 18 1 1 1 | 66 166 | (-) 45112 | -0.009257 | | 3 2 2 2 | 20 1 1 1 | 68 166 | (+) 45114 | 0.008412 | | 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | -0.009551 | | 3 2 2 2 | 23 1 1 1 | 71 166 | (-) 45117 | -0.005791 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.005870 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.007487 | | 3 2 2 2 | 30 1 1 1 | 78 166 | (-) 45124 | 0.005066 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.015943 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.019147 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.015692 | | 3 2 2 2 | 21 2 1 1 | 69 167 | (-) 45225 | -0.004716 | | 3 2 2 2 | 23 2 1 1 | 71 167 | (-) 45227 | 0.005570 | | 3 2 2 2 | 25 2 1 1 | 73 167 | (-) 45229 | 0.004774 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.013031 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.009796 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.021152 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.017055 | | 2 2 3 2 | 23 2 1 1 | 102 167 | (-) 45258 | 0.006520 | | 2 2 3 2 | 9 8 1 1 | 88 173 | (+) 45904 | 0.006313 | | 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | -0.004837 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.005164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.004651 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0656545760759570 Iter. 1: Coupled cluster CCSD energy : -113.0605721934630310 Iter. 2: Coupled cluster CCSD energy : -113.0668575769287258 Iter. 3: Coupled cluster CCSD energy : -113.0674440354043213 Iter. 4: Coupled cluster CCSD energy : -113.0674201381145565 Iter. 5: Coupled cluster CCSD energy : -113.0674371347705147 Iter. 6: Coupled cluster CCSD energy : -113.0674326284556059 Iter. 7: Coupled cluster CCSD energy : -113.0674321637182658 Iter. 8: Coupled cluster CCSD energy : -113.0674319902099398 Iter. 9: Coupled cluster CCSD energy : -113.0674319015038947 Iter. 10: Coupled cluster CCSD energy : -113.0674318841202961 Iter. 11: Coupled cluster CCSD energy : -113.0674318754468288 CCSD energy converged to within 0.10D-07 is -113.067431875447 Final 2-norm of the CC vector function: 1.75288986D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7037824100 Total RSTAR energy: -113.0656545761 Total CCSD energy: -113.0674318754 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4637203148 12.6184716515 2 0.5010586589 13.6344996797 3 0.5264887170 14.3264867619 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.603711560663342 @@ 1 2 -112.566373216523161 @@ 1 3 -112.540943158396914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4566 % Double Excitation Contribution : 5.5434 % ||T1||/||T2|| : 4.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.954720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065441 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.070500 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.055999 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.082015 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.082015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194378 Printed all double excitations greater than 0.047089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4585 % Double Excitation Contribution : 4.5415 % ||T1||/||T2|| : 4.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.955366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058568 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.092382 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.068354 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.053387 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.053387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6809 % Double Excitation Contribution : 5.3191 % ||T1||/||T2|| : 4.2190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.579339 | | 2 2 | 2 1 | 167 | | -0.341890 | | 3 3 | 1 1 | 197 | | -0.579339 | | 3 3 | 2 1 | 198 | | 0.341890 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.049219 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.049219 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.060438 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.060438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046126 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4332282743 11.7887410235 2 0.4571045837 12.4384484525 3 0.4727870708 12.8651906338 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.634203601113882 @@ 1 2 -112.610327291698724 @@ 1 3 -112.594644804620103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.2084 % / 0.9511 % ||T1||/||T2|| : 9.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.844352 | | 1 1 | 2 3 | 112 | | -0.465439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | -0.022214 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.034276 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.034276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0922 % Double Excitation Contribution (+/-): 0.3090 % / 0.5988 % ||T1||/||T2|| : 10.4476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.333041 | | 1 1 | 2 3 | 112 | | 0.314803 | | 2 2 | 1 1 | 166 | | -0.493699 | | 2 2 | 2 1 | 167 | | 0.317241 | | 3 3 | 1 1 | 197 | | -0.493700 | | 3 3 | 2 1 | 198 | | 0.317241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021686 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.020817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8075 % Double Excitation Contribution (+/-): 0.2011 % / 0.9915 % ||T1||/||T2|| : 9.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.354121 | | 1 1 | 2 3 | 112 | | 0.796319 | | 2 2 | 1 1 | 166 | | 0.259507 | | 3 3 | 1 1 | 197 | | 0.259507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037438 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.025819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021840 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3808979858 10.3647614351 2 0.5243154168 14.2673482551 3 0.5927911161 16.1306668170 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.686533889696165 @@ 2 2 -112.543116458598007 @@ 2 3 -112.474640759326832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6927 % Double Excitation Contribution : 5.3073 % ||T1||/||T2|| : 4.2240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.887992 | | 2 1 | 2 3 | 64 | | -0.338285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054020 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055863 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.049872 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.063785 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.058443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194620 Printed all double excitations greater than 0.046075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3617 % Double Excitation Contribution : 4.6383 % ||T1||/||T2|| : 4.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.356310 | | 2 1 | 2 3 | 64 | | 0.883551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054250 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084610 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.054111 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.066170 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.047962 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | 0.043928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1726 % Double Excitation Contribution : 6.8274 % ||T1||/||T2|| : 3.6942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.830842 | | 2 1 | 2 2 | 33 | | -0.403144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060483 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.052430 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.081934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.193052 Printed all double excitations greater than 0.052258 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2937761984 7.9940570062 2 0.5045885546 13.7305530266 3 0.5448931904 14.8272979564 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.773655677053142 @@ 2 2 -112.562843320869291 @@ 2 3 -112.522538685083845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.1375 % / 0.7124 % ||T1||/||T2|| : 10.8014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.823301 | | 2 1 | 2 3 | 64 | | -0.516878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019609 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021535 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.019168 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.022300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6429 % Double Excitation Contribution (+/-): 0.2077 % / 1.1495 % ||T1||/||T2|| : 8.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.529274 | | 2 1 | 2 3 | 64 | | 0.820354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.024533 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.039623 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028606 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3823 % Double Excitation Contribution (+/-): 0.3370 % / 1.2807 % ||T1||/||T2|| : 7.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.815602 | | 2 1 | 2 2 | 33 | | -0.501223 | | 2 1 | 3 2 | 34 | | -0.202809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.030600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025438 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3808979858 10.3647614351 2 0.5243154168 14.2673482551 3 0.5927911161 16.1306668170 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.686533889696136 @@ 3 2 -112.543116458597908 @@ 3 3 -112.474640759326803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6927 % Double Excitation Contribution : 5.3073 % ||T1||/||T2|| : 4.2240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.887992 | | 3 1 | 2 3 | 64 | | -0.338285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054020 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.055863 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.063785 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058443 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.049872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194620 Printed all double excitations greater than 0.046075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3617 % Double Excitation Contribution : 4.6383 % ||T1||/||T2|| : 4.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.356310 | | 3 1 | 2 3 | 64 | | 0.883551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054250 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.084610 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.054111 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.047962 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.066170 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | 0.043928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1726 % Double Excitation Contribution : 6.8274 % ||T1||/||T2|| : 3.6942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.830842 | | 3 1 | 2 2 | 33 | | -0.403144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.081934 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.052430 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.060483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.193052 Printed all double excitations greater than 0.052258 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2937761984 7.9940570062 2 0.5045885546 13.7305530266 3 0.5448931904 14.8272979564 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.773655677053114 @@ 3 2 -112.562843320869206 @@ 3 3 -112.522538685083816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.1375 % / 0.7124 % ||T1||/||T2|| : 10.8014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.823301 | | 3 1 | 2 3 | 64 | | -0.516878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019609 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021535 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.019168 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.022300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6429 % Double Excitation Contribution (+/-): 0.2077 % / 1.1495 % ||T1||/||T2|| : 8.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.529274 | | 3 1 | 2 3 | 64 | | 0.820354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.039623 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.024533 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028606 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3823 % Double Excitation Contribution (+/-): 0.3370 % / 1.2807 % ||T1||/||T2|| : 7.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.815602 | | 3 1 | 2 2 | 33 | | -0.501223 | | 3 1 | 3 2 | 34 | | -0.202809 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.030600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025438 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5221636602 14.2087959769 2 0.5264886443 14.3264847821 3 0.7091489922 19.2969256881 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.545268215293248 @@ 4 2 -112.540943231150806 @@ 4 3 -112.358282883272992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0555 % Double Excitation Contribution : 3.9445 % ||T1||/||T2|| : 4.9348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.579077 | | 2 3 | 2 1 | 81 | | -0.346212 | | 3 2 | 1 1 | 49 | | -0.579077 | | 3 2 | 2 1 | 50 | | 0.346212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.011741 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.011741 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | 0.008366 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011449 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.019724 | | 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | 0.011251 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.014328 | | 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.009848 | | 1 2 3 1 | 5 1 1 1 | 114 1 | 114 | -0.008036 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | -0.008366 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011449 | | 1 2 3 1 | 45 1 1 1 | 154 1 | 154 | 0.008036 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.019724 | | 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011251 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.014327 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | 0.009848 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | 0.008366 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.019724 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.014328 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011449 | | 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011251 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | -0.009848 | | 3 1 1 2 | 1 6 1 1 | 1 99 | 16073 | -0.008036 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.008366 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.019724 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.014327 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.011449 | | 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | 0.011251 | | 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.009848 | | 3 1 1 2 | 1 37 1 1 | 1 130 | 21157 | -0.008036 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.009227 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.009899 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.012956 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.012700 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.011168 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013017 | | 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.011166 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.009206 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.008471 | | 4 1 1 1 | 4 48 2 2 | 20 103 | 38136 | 0.008825 | | 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009690 | | 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | 0.009728 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.009227 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.009899 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.012956 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.012700 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.011168 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.012956 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.009206 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.010366 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.010253 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.036963 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.015827 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.028682 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.011682 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024549 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.018954 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.018599 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.010366 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.010253 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.036963 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.018522 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.023069 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.012956 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.009206 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.036963 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.018522 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.023069 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021854 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.018954 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.013479 | | 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.010553 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.036963 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.015827 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.028682 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.011682 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013017 | | 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.011166 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.009206 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.008471 | | 4 2 1 2 | 1 2 2 1 | 17 167 | 45173 | -0.008825 | | 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | -0.009690 | | 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009728 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021854 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.018954 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.013479 | | 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.010553 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024549 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.018954 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.018599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.007944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8061 % Double Excitation Contribution : 6.1939 % ||T1||/||T2|| : 3.8917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.576640 | | 2 3 | 2 1 | 81 | | -0.340337 | | 3 2 | 1 1 | 49 | | 0.576641 | | 3 2 | 2 1 | 50 | | -0.340337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.077299 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.060157 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.060157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.193707 Printed all double excitations greater than 0.049775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1711 % Double Excitation Contribution : 5.8289 % ||T1||/||T2|| : 4.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.341185 | | 2 3 | 2 1 | 81 | | 0.569169 | | 3 2 | 1 1 | 49 | | 0.341193 | | 3 2 | 2 1 | 50 | | 0.569182 | | 4 1 | 1 3 | 33 | | -0.206017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.081658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194084 Printed all double excitations greater than 0.048286 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4926493465 13.4056706473 2 0.5159180864 14.0388452699 3 0.7051746070 19.1887771660 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.574782528988607 @@ 4 2 -112.551513789047689 @@ 4 3 -112.362257268453050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9989 % Double Excitation Contribution (+/-): 0.1702 % / 0.8309 % ||T1||/||T2|| : 9.9444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.574832 | | 2 3 | 2 1 | 81 | | -0.358117 | | 3 2 | 1 1 | 49 | | 0.574832 | | 3 2 | 2 1 | 50 | | -0.358117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005017 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005017 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004475 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005725 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.004916 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.005483 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004486 | | 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004218 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.005671 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009262 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005620 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006686 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.004900 | | 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004218 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009262 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.006686 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005671 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005620 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.004900 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.005483 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005725 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004486 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.004916 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004475 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005120 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.004802 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006308 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007165 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.006367 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004267 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005387 | | 4 1 1 1 | 16 46 1 2 | 16 101 | (+) 37912 | 0.004141 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.004641 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.006934 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.005981 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.004506 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004875 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004510 | | 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004616 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005091 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005020 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005120 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004802 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006308 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007165 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.006367 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004267 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005387 | | 4 1 1 1 | 13 55 1 3 | 13 165 | (+) 44949 | 0.004141 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.004468 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005138 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.004947 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.017784 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.006926 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014638 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.004027 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005431 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011265 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007258 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.008690 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.004468 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005138 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.004947 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012775 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006030 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010039 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012775 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006030 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.007120 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010039 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.004460 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009226 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.008871 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006860 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.017784 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.006926 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014638 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.004027 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005431 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.004641 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.006934 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.005981 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.004506 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004875 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004510 | | 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004616 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005091 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005020 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.009226 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.008871 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006860 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.007120 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.011265 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007258 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.008690 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.004460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.004002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2900 % Double Excitation Contribution (+/-): 0.1949 % / 1.5151 % ||T1||/||T2|| : 7.5815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.585386 | | 2 3 | 2 1 | 81 | | 0.349947 | | 3 2 | 1 1 | 49 | | 0.585386 | | 3 2 | 2 1 | 50 | | -0.349947 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.039526 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030863 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.030862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3484 % Double Excitation Contribution (+/-): 0.2905 % / 1.3611 % ||T1||/||T2|| : 7.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.357320 | | 2 3 | 2 1 | 81 | | 0.589534 | | 3 2 | 1 1 | 49 | | 0.357331 | | 3 2 | 2 1 | 50 | | 0.589554 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.030285 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.030284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025703 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0674318754468288 Iter. 1: Coupled cluster CC3 energy : -113.0821302482112429 Iter. 2: Coupled cluster CC3 energy : -113.0817276756885263 Iter. 3: Coupled cluster CC3 energy : -113.0820944303560367 Iter. 4: Coupled cluster CC3 energy : -113.0821730277731234 Iter. 5: Coupled cluster CC3 energy : -113.0821622424363255 Iter. 6: Coupled cluster CC3 energy : -113.0821639913686738 Iter. 7: Coupled cluster CC3 energy : -113.0821640834567887 Iter. 8: Coupled cluster CC3 energy : -113.0821640641035373 Iter. 9: Coupled cluster CC3 energy : -113.0821640425777446 Iter. 10: Coupled cluster CC3 energy : -113.0821640427519981 CC3 energy converged to within 0.10D-07 is -113.082164042752 Final 2-norm of the CC vector function: 1.98326025D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7037824100 Total RSTAR energy: -113.0674318754 Total CC3 energy: -113.0821640428 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.526489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577644021 12.4564030229 2 0.4964509504 13.5091175525 3 0.5236268311 14.2486108838 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.624399640662432 @@ 1 2 -112.585713092359001 @@ 1 3 -112.558537211649266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0862 % Double Excitation Contribution : 6.9138 % ||T1||/||T2|| : 3.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077032 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076484 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.057755 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.094384 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.094384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192962 Printed all double excitations greater than 0.052588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5775 % Double Excitation Contribution : 5.4225 % ||T1||/||T2|| : 4.1763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.952711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064123 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.098920 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.069658 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.062134 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.062134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194502 Printed all double excitations greater than 0.046572 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 : 93.3048 % Double Excitation Contribution : 6.6952 % ||T1||/||T2|| : 3.7331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.576662 | | 2 2 | 2 1 | 167 | | -0.336176 | | 3 3 | 1 1 | 197 | | -0.576662 | | 3 3 | 2 1 | 198 | | 0.336176 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.053993 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.053993 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.074004 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.074004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.193189 Printed all double excitations greater than 0.051750 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= 0.523627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457771 12.456575 2 0.496455 13.509235 3 0.523630 14.248704 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.558533784312473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0861 % Double Excitation Contribution : 6.9139 % ||T1||/||T2|| : 3.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948378 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077032 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076485 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.057755 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.094384 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.094384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192962 Printed all double excitations greater than 0.052588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5775 % Double Excitation Contribution : 5.4225 % ||T1||/||T2|| : 4.1763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.952711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064124 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.098919 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.069658 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.062134 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.062134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194502 Printed all double excitations greater than 0.046572 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 : 93.3048 % Double Excitation Contribution : 6.6952 % ||T1||/||T2|| : 3.7331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.576662 | | 2 2 | 2 1 | 167 | | -0.336176 | | 3 3 | 1 1 | 197 | | -0.576662 | | 3 3 | 2 1 | 198 | | 0.336176 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.053993 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.053993 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.074004 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.074004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.193189 Printed all double excitations greater than 0.051750 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= 0.496455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457861 12.459036 2 0.496519 13.510958 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.585645454531388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1015 % Double Excitation Contribution : 6.8985 % ||T1||/||T2|| : 3.6737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.076855 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076394 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.057735 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.094253 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.094253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192978 Printed all double excitations greater than 0.052530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5872 % Double Excitation Contribution : 5.4128 % ||T1||/||T2|| : 4.1803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.952752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064042 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.098827 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.069642 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.062037 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.062037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194512 Printed all double excitations greater than 0.046531 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457982 12.462326 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457982 12.462319 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 -112.624182246082881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1214 % Double Excitation Contribution : 6.8786 % ||T1||/||T2|| : 3.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.948555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.076639 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076275 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | -0.057712 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.094086 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.094086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192999 Printed all double excitations greater than 0.052454 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.472787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4283129254 11.6549875738 2 0.4571278175 12.4390806747 3 0.4694289536 12.7738116151 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.653851117400762 @@ 1 2 -112.625036225264864 @@ 1 3 -112.612735089172588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5495 % Double Excitation Contribution (+/-): 0.2624 % / 1.1881 % ||T1||/||T2|| : 8.2427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.857190 | | 1 1 | 2 3 | 112 | | -0.446171 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039683 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8887 % Double Excitation Contribution (+/-): 0.3614 % / 0.7499 % ||T1||/||T2|| : 9.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.325891 | | 1 1 | 2 3 | 112 | | 0.437592 | | 2 2 | 1 1 | 166 | | -0.461706 | | 2 2 | 2 1 | 167 | | 0.297417 | | 3 3 | 1 1 | 197 | | -0.461707 | | 3 3 | 2 1 | 198 | | 0.297417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028446 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.023271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5862 % Double Excitation Contribution (+/-): 0.2787 % / 1.1351 % ||T1||/||T2|| : 8.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.288921 | | 1 1 | 2 3 | 112 | | 0.742063 | | 2 2 | 1 1 | 166 | | 0.333765 | | 2 2 | 2 1 | 167 | | -0.199747 | | 3 3 | 1 1 | 197 | | 0.333765 | | 3 3 | 2 1 | 198 | | -0.199747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037871 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.024801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023781 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= 0.469429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428317 11.655105 2 0.457127 12.439051 3 0.469430 12.773847 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.612733776650700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5495 % Double Excitation Contribution (+/-): 0.2624 % / 1.1881 % ||T1||/||T2|| : 8.2427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.857188 | | 1 1 | 2 3 | 112 | | -0.446170 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039683 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.024087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8887 % Double Excitation Contribution (+/-): 0.3614 % / 0.7499 % ||T1||/||T2|| : 9.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.325880 | | 1 1 | 2 3 | 112 | | 0.437471 | | 2 2 | 1 1 | 166 | | -0.461750 | | 2 2 | 2 1 | 167 | | 0.297441 | | 3 3 | 1 1 | 197 | | -0.461750 | | 3 3 | 2 1 | 198 | | 0.297441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028441 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.023273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5861 % Double Excitation Contribution (+/-): 0.2786 % / 1.1353 % ||T1||/||T2|| : 8.3503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.288982 | | 1 1 | 2 3 | 112 | | 0.742158 | | 2 2 | 1 1 | 166 | | 0.333672 | | 2 2 | 2 1 | 167 | | -0.199687 | | 3 3 | 1 1 | 197 | | 0.333673 | | 3 3 | 2 1 | 198 | | -0.199687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037877 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.024804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023781 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= 0.457127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428353 11.656080 2 0.457123 12.438948 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 -112.625041100657512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5507 % Double Excitation Contribution (+/-): 0.2622 % / 1.1871 % ||T1||/||T2|| : 8.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.857154 | | 1 1 | 2 3 | 112 | | -0.446224 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039662 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8887 % Double Excitation Contribution (+/-): 0.3614 % / 0.7499 % ||T1||/||T2|| : 9.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.326096 | | 1 1 | 2 3 | 112 | | 0.437361 | | 2 2 | 1 1 | 166 | | -0.461737 | | 2 2 | 2 1 | 167 | | 0.297423 | | 3 3 | 1 1 | 197 | | -0.461738 | | 3 3 | 2 1 | 198 | | 0.297423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028444 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.023273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021084 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428429 11.658148 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.653734956293590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5532 % Double Excitation Contribution (+/-): 0.2617 % / 1.1851 % ||T1||/||T2|| : 8.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.857166 | | 1 1 | 2 3 | 112 | | -0.446224 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039619 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024057 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.592791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3771581075 10.2629941706 2 0.5195788846 14.1384606567 3 0.5889400261 16.0258733270 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.705005935270108 @@ 2 2 -112.562585158135448 @@ 2 3 -112.493224016647062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4676 % Double Excitation Contribution : 6.5324 % ||T1||/||T2|| : 3.7826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.886830 | | 2 1 | 2 3 | 64 | | -0.326665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063407 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061525 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058941 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.074388 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.068320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2220 % Double Excitation Contribution : 5.7780 % ||T1||/||T2|| : 4.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.345236 | | 2 1 | 2 3 | 64 | | 0.882230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065312 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096419 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056431 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.076143 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1456 % Double Excitation Contribution : 9.8544 % ||T1||/||T2|| : 3.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.814325 | | 2 1 | 2 2 | 33 | | -0.402384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079221 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.069393 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103699 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | -0.065123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189890 Printed all double excitations greater than 0.062783 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= 0.588940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377167 10.263247 2 0.519588 14.138703 3 0.588946 16.026024 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 -112.493218466316904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4677 % Double Excitation Contribution : 6.5323 % ||T1||/||T2|| : 3.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.886825 | | 2 1 | 2 3 | 64 | | -0.326674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063406 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061523 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058941 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.074388 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.068320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2220 % Double Excitation Contribution : 5.7780 % ||T1||/||T2|| : 4.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.345237 | | 2 1 | 2 3 | 64 | | 0.882228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065311 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096420 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056431 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.076143 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048075 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 : 90.1494 % Double Excitation Contribution : 9.8506 % ||T1||/||T2|| : 3.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.814341 | | 2 1 | 2 2 | 33 | | -0.402391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079190 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.069381 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103665 | | 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | -0.065105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189894 Printed all double excitations greater than 0.062771 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= 0.519588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377352 10.268265 2 0.519777 14.143843 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= 0.519777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377351 10.268253 2 0.519776 14.143832 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 -112.562387755272297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4954 % Double Excitation Contribution : 6.5046 % ||T1||/||T2|| : 3.7913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.886863 | | 2 1 | 2 3 | 64 | | -0.326890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063091 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061367 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058733 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.074194 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.068116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193386 Printed all double excitations greater than 0.051008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2546 % Double Excitation Contribution : 5.7454 % ||T1||/||T2|| : 4.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.345456 | | 2 1 | 2 3 | 64 | | 0.882285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064905 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096051 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056381 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.075911 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.055351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194170 Printed all double excitations greater than 0.047939 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377702 10.277807 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377702 10.277787 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 -112.704462311477457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5468 % Double Excitation Contribution : 6.4532 % ||T1||/||T2|| : 3.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.886969 | | 2 1 | 2 3 | 64 | | -0.327192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.062571 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061095 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.058367 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.073798 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.067730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193439 Printed all double excitations greater than 0.050806 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.544893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2917403239 7.9386580426 2 0.5000794348 13.6078536366 3 0.5434856718 14.7889974271 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.790423718875118 @@ 2 2 -112.582084607923548 @@ 2 3 -112.538678370984826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9665 % Double Excitation Contribution (+/-): 0.1648 % / 0.8688 % ||T1||/||T2|| : 9.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.826097 | | 2 1 | 2 3 | 64 | | -0.511837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022806 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023591 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.022693 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3220 % Double Excitation Contribution (+/-): 0.2578 % / 1.4202 % ||T1||/||T2|| : 7.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.523563 | | 2 1 | 2 3 | 64 | | 0.822762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.028237 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.026366 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.046434 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032820 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7399 % Double Excitation Contribution (+/-): 0.4802 % / 1.7799 % ||T1||/||T2|| : 6.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.812894 | | 2 1 | 2 2 | 33 | | -0.498406 | | 2 1 | 3 2 | 34 | | -0.206528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039709 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.030798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030067 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= 0.543486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291742 7.938716 2 0.500081 13.607893 3 0.543480 14.788851 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.538683759352921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9665 % Double Excitation Contribution (+/-): 0.1648 % / 0.8688 % ||T1||/||T2|| : 9.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.826096 | | 2 1 | 2 3 | 64 | | -0.511838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022806 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023591 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.022693 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3220 % Double Excitation Contribution (+/-): 0.2578 % / 1.4202 % ||T1||/||T2|| : 7.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.523562 | | 2 1 | 2 3 | 64 | | 0.822763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.028237 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.026366 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.046434 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032820 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7399 % Double Excitation Contribution (+/-): 0.4802 % / 1.7799 % ||T1||/||T2|| : 6.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.812894 | | 2 1 | 2 2 | 33 | | -0.498406 | | 2 1 | 3 2 | 34 | | -0.206528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039709 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.030798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030067 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= 0.500081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291839 7.941335 2 0.500189 13.610832 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= 0.500189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291839 7.941331 2 0.500189 13.610829 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 -112.581975256997808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9681 % Double Excitation Contribution (+/-): 0.1645 % / 0.8673 % ||T1||/||T2|| : 9.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.826067 | | 2 1 | 2 3 | 64 | | -0.511896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022760 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023561 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.022672 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 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 : 13.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3262 % Double Excitation Contribution (+/-): 0.2570 % / 1.4167 % ||T1||/||T2|| : 7.6645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.523592 | | 2 1 | 2 3 | 64 | | 0.822769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.028190 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.026326 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.046364 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032759 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025875 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292271 7.953095 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292270 7.953080 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 -112.789893729332150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9782 % Double Excitation Contribution (+/-): 0.1634 % / 0.8584 % ||T1||/||T2|| : 9.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.825966 | | 2 1 | 2 3 | 64 | | -0.512108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022519 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023411 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.022497 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020217 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.592791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3771581075 10.2629941706 2 0.5195788846 14.1384606567 3 0.5889400261 16.0258733270 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.705005935270123 @@ 3 2 -112.562585158135064 @@ 3 3 -112.493224016647076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4676 % Double Excitation Contribution : 6.5324 % ||T1||/||T2|| : 3.7826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.886830 | | 3 1 | 2 3 | 64 | | -0.326665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063407 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061525 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074388 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.068320 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2220 % Double Excitation Contribution : 5.7780 % ||T1||/||T2|| : 4.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.345236 | | 3 1 | 2 3 | 64 | | 0.882230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065312 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096419 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056431 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055530 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.076143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1456 % Double Excitation Contribution : 9.8544 % ||T1||/||T2|| : 3.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.814325 | | 3 1 | 2 2 | 33 | | -0.402384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103699 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | -0.065123 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.069393 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.079221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189890 Printed all double excitations greater than 0.062783 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= 0.588940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377167 10.263247 2 0.519588 14.138703 3 0.588946 16.026024 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 -112.493218466316918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4677 % Double Excitation Contribution : 6.5323 % ||T1||/||T2|| : 3.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.886825 | | 3 1 | 2 3 | 64 | | -0.326674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063406 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061523 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074388 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.068320 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2220 % Double Excitation Contribution : 5.7780 % ||T1||/||T2|| : 4.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.345237 | | 3 1 | 2 3 | 64 | | 0.882228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.065311 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096420 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056431 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055531 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.076143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194136 Printed all double excitations greater than 0.048075 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 : 90.1494 % Double Excitation Contribution : 9.8506 % ||T1||/||T2|| : 3.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.814341 | | 3 1 | 2 2 | 33 | | -0.402391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103665 | | 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | -0.065105 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.069381 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.079190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189894 Printed all double excitations greater than 0.062771 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= 0.519588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377352 10.268265 2 0.519777 14.143843 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= 0.519777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377351 10.268253 2 0.519776 14.143832 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 -112.562387755271928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4954 % Double Excitation Contribution : 6.5046 % ||T1||/||T2|| : 3.7913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.886863 | | 3 1 | 2 3 | 64 | | -0.326890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.063091 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061367 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074194 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.068116 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.193386 Printed all double excitations greater than 0.051008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2546 % Double Excitation Contribution : 5.7454 % ||T1||/||T2|| : 4.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.345456 | | 3 1 | 2 3 | 64 | | 0.882285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.064905 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.096051 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.056381 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.055351 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.075911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194170 Printed all double excitations greater than 0.047939 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377702 10.277807 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377702 10.277787 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 -112.704462311477485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5468 % Double Excitation Contribution : 6.4532 % ||T1||/||T2|| : 3.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.886969 | | 3 1 | 2 3 | 64 | | -0.327192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.062571 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061095 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.073798 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.067730 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.058367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193439 Printed all double excitations greater than 0.050806 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.544893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2917403239 7.9386580426 2 0.5000794348 13.6078536366 3 0.5434856718 14.7889974271 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.790423718875132 @@ 3 2 -112.582084607923207 @@ 3 3 -112.538678370984840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9665 % Double Excitation Contribution (+/-): 0.1648 % / 0.8688 % ||T1||/||T2|| : 9.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.826097 | | 3 1 | 2 3 | 64 | | -0.511837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022806 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023591 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.022693 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3220 % Double Excitation Contribution (+/-): 0.2578 % / 1.4202 % ||T1||/||T2|| : 7.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.523563 | | 3 1 | 2 3 | 64 | | 0.822762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.046434 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.026366 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.028237 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032820 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7399 % Double Excitation Contribution (+/-): 0.4802 % / 1.7799 % ||T1||/||T2|| : 6.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.812894 | | 3 1 | 2 2 | 33 | | -0.498406 | | 3 1 | 3 2 | 34 | | -0.206528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.030798 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030067 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= 0.543486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291742 7.938716 2 0.500081 13.607893 3 0.543480 14.788851 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.538683759352935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9665 % Double Excitation Contribution (+/-): 0.1648 % / 0.8688 % ||T1||/||T2|| : 9.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.826096 | | 3 1 | 2 3 | 64 | | -0.511838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022806 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023591 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.022693 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3220 % Double Excitation Contribution (+/-): 0.2578 % / 1.4202 % ||T1||/||T2|| : 7.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.523562 | | 3 1 | 2 3 | 64 | | 0.822763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.046434 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.026366 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.028237 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032820 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7399 % Double Excitation Contribution (+/-): 0.4802 % / 1.7799 % ||T1||/||T2|| : 6.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.812894 | | 3 1 | 2 2 | 33 | | -0.498406 | | 3 1 | 3 2 | 34 | | -0.206528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.030798 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030067 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= 0.500081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291839 7.941335 2 0.500189 13.610832 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= 0.500189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291839 7.941331 2 0.500189 13.610829 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 -112.581975256997467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9681 % Double Excitation Contribution (+/-): 0.1645 % / 0.8673 % ||T1||/||T2|| : 9.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.826067 | | 3 1 | 2 3 | 64 | | -0.511896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022760 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023561 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.022672 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 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 : 13.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3262 % Double Excitation Contribution (+/-): 0.2570 % / 1.4167 % ||T1||/||T2|| : 7.6645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.523592 | | 3 1 | 2 3 | 64 | | 0.822769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.046364 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.026326 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.028190 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032759 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025875 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292271 7.953095 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292270 7.953080 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 -112.789893729332164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9782 % Double Excitation Contribution (+/-): 0.1634 % / 0.8584 % ||T1||/||T2|| : 9.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.825966 | | 3 1 | 2 3 | 64 | | -0.512108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022519 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023411 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.022497 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020217 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.709149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5201864169 14.1549924522 2 0.5232351933 14.2379538759 3 0.7052981147 19.1921379827 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.561977625809007 @@ 4 2 -112.558928849495828 @@ 4 3 -112.376865928014112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1582 % Double Excitation Contribution : 4.8418 % ||T1||/||T2|| : 4.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.577909 | | 2 3 | 2 1 | 81 | | -0.341796 | | 3 2 | 1 1 | 49 | | -0.577909 | | 3 2 | 2 1 | 50 | | 0.341796 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.044352 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.044352 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.044352 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.044352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044008 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 : 91.9550 % Double Excitation Contribution : 8.0450 % ||T1||/||T2|| : 3.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.572501 | | 2 3 | 2 1 | 81 | | -0.333600 | | 3 2 | 1 1 | 49 | | 0.572501 | | 3 2 | 2 1 | 50 | | -0.333600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.101789 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074643 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.074643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.191786 Printed all double excitations greater than 0.056727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0824 % Double Excitation Contribution : 8.9176 % ||T1||/||T2|| : 3.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.340495 | | 2 3 | 2 1 | 81 | | 0.538678 | | 3 2 | 1 1 | 49 | | 0.340494 | | 3 2 | 2 1 | 50 | | 0.538678 | | 4 1 | 1 3 | 33 | | -0.284540 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.073390 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.073390 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.108681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190874 Printed all double excitations greater than 0.059725 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= 0.705298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520190 14.155095 2 0.523243 14.238156 3 0.705301 19.192211 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.376863232114616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1582 % Double Excitation Contribution : 4.8418 % ||T1||/||T2|| : 4.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.577909 | | 2 3 | 2 1 | 81 | | -0.341796 | | 3 2 | 1 1 | 49 | | -0.577909 | | 3 2 | 2 1 | 50 | | 0.341796 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.044352 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.044352 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.044352 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.044352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9551 % Double Excitation Contribution : 8.0449 % ||T1||/||T2|| : 3.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.572504 | | 2 3 | 2 1 | 81 | | -0.333594 | | 3 2 | 1 1 | 49 | | 0.572504 | | 3 2 | 2 1 | 50 | | -0.333595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.101789 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.074642 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.074642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.191786 Printed all double excitations greater than 0.056727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0823 % Double Excitation Contribution : 8.9177 % ||T1||/||T2|| : 3.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.340478 | | 2 3 | 2 1 | 81 | | 0.538688 | | 3 2 | 1 1 | 49 | | 0.340477 | | 3 2 | 2 1 | 50 | | 0.538687 | | 4 1 | 1 3 | 33 | | -0.284541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.073392 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.073392 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.108682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190874 Printed all double excitations greater than 0.059725 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= 0.523243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520428 14.161559 2 0.523633 14.248791 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= 0.523633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520427 14.161549 2 0.523633 14.248773 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 -112.558531258072477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2180 % Double Excitation Contribution : 4.7820 % ||T1||/||T2|| : 4.4623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.578098 | | 2 3 | 2 1 | 81 | | -0.341951 | | 3 2 | 1 1 | 49 | | -0.578098 | | 3 2 | 2 1 | 50 | | 0.341951 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.043817 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.043817 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.043817 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.043817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1006 % Double Excitation Contribution : 7.8994 % ||T1||/||T2|| : 3.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.572908 | | 2 3 | 2 1 | 81 | | -0.334031 | | 3 2 | 1 1 | 49 | | 0.572908 | | 3 2 | 2 1 | 50 | | -0.334031 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.099696 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.073504 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.073504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.191938 Printed all double excitations greater than 0.056212 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520430 14.161629 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 -112.561733734378365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2180 % Double Excitation Contribution : 4.7820 % ||T1||/||T2|| : 4.4623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.578098 | | 2 3 | 2 1 | 81 | | -0.341951 | | 3 2 | 1 1 | 49 | | -0.578098 | | 3 2 | 2 1 | 50 | | 0.341951 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.043817 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.043817 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.043817 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.043817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043735 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.705175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4924245612 13.3995539298 2 0.5126131598 13.9489136424 3 0.7023708503 19.1124830642 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.589739481530216 @@ 4 2 -112.569550882953763 @@ 4 3 -112.379793192495384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.2046 % / 1.0211 % ||T1||/||T2|| : 8.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.576349 | | 2 3 | 2 1 | 81 | | -0.354286 | | 3 2 | 1 1 | 49 | | 0.576349 | | 3 2 | 2 1 | 50 | | -0.354286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005304 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005304 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004710 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006320 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.005526 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.006254 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004899 | | 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004654 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.006060 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010554 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005975 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007492 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005160 | | 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004654 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010554 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007492 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.006060 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005975 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005160 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.006254 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006320 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004899 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.005526 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004710 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004843 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005341 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006050 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005785 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007257 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007867 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.007174 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004696 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005924 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005166 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007936 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006363 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005114 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005234 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005003 | | 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004820 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004486 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005428 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005274 | | 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.004567 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004843 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005341 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006050 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005785 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007257 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007867 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.007174 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004696 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005924 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005441 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005927 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005935 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021421 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.008001 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016443 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005849 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.013277 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.008503 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009605 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005441 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005927 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005935 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015506 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006798 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011382 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015506 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006798 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008206 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011382 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005080 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010918 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.010414 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007593 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021421 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.008001 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016443 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005849 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005166 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007936 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006363 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005114 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005234 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005003 | | 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004820 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004486 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005428 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005274 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010918 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010414 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007593 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008206 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013277 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.008503 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009605 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005080 | | 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | 0.004567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.004428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7157 % Double Excitation Contribution (+/-): 0.2403 % / 2.0440 % ||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 | 80 | | -0.585391 | | 2 3 | 2 1 | 81 | | 0.345546 | | 3 2 | 1 1 | 49 | | 0.585391 | | 3 2 | 2 1 | 50 | | -0.345546 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053258 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039151 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.039151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 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 : 19.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7115 % Double Excitation Contribution (+/-): 0.3963 % / 1.8922 % ||T1||/||T2|| : 6.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.355060 | | 2 3 | 2 1 | 81 | | 0.588103 | | 3 2 | 1 1 | 49 | | 0.355069 | | 3 2 | 2 1 | 50 | | 0.588118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.037524 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.037525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030256 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= 0.702371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492423 13.399504 2 0.512613 13.948907 3 0.702364 19.112307 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.379799677293789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.2046 % / 1.0211 % ||T1||/||T2|| : 8.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.576348 | | 2 3 | 2 1 | 81 | | -0.354286 | | 3 2 | 1 1 | 49 | | 0.576348 | | 3 2 | 2 1 | 50 | | -0.354286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005304 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005304 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004710 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006320 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.005526 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.006255 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004899 | | 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004654 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.006060 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010554 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005975 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007492 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005160 | | 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004654 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010554 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007492 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.006060 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005975 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005160 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.006255 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006320 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004899 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.005526 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004710 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004843 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005341 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006050 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005785 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007257 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007867 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.007174 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004696 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005924 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005166 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007936 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006363 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005114 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005234 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005003 | | 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004820 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004486 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005428 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005274 | | 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.004567 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004843 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005341 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006050 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005785 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007257 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007867 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.007174 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004696 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005924 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005441 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005927 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005935 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021421 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.008001 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016443 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005849 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.013277 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.008503 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009605 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005441 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005927 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005935 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015506 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006798 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011382 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015506 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006798 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008206 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011382 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005080 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010918 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.010414 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007593 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021421 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.008001 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016443 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005849 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005166 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007936 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006363 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005114 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005234 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005003 | | 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004820 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004486 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005428 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005274 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010918 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010414 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007593 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008206 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013277 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.008503 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009605 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005080 | | 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | 0.004567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.004428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7157 % Double Excitation Contribution (+/-): 0.2403 % / 2.0440 % ||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 | 80 | | -0.585391 | | 2 3 | 2 1 | 81 | | 0.345546 | | 3 2 | 1 1 | 49 | | 0.585391 | | 3 2 | 2 1 | 50 | | -0.345546 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053258 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039151 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.039151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 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 : 19.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7115 % Double Excitation Contribution (+/-): 0.3963 % / 1.8922 % ||T1||/||T2|| : 6.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.355058 | | 2 3 | 2 1 | 81 | | 0.588105 | | 3 2 | 1 1 | 49 | | 0.355067 | | 3 2 | 2 1 | 50 | | 0.588120 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.037524 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.037525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030256 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= 0.512613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492570 13.403524 2 0.513029 13.960217 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= 0.513029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492571 13.403530 2 0.513029 13.960217 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 -112.569135475983842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7897 % Double Excitation Contribution (+/-): 0.2024 % / 1.0078 % ||T1||/||T2|| : 9.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.576354 | | 2 3 | 2 1 | 81 | | -0.354432 | | 3 2 | 1 1 | 49 | | 0.576354 | | 3 2 | 2 1 | 50 | | -0.354432 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005271 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005271 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004700 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006285 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.005493 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.006200 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004875 | | 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004634 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.006046 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010475 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005957 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007445 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005147 | | 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004634 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010475 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007445 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.006046 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005957 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005147 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.006200 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006285 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004875 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.005493 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004700 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004743 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005222 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005982 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005710 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007196 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007823 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.007121 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004676 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005899 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005125 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007857 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006332 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005076 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005213 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004972 | | 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004804 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004448 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005406 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005260 | | 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.004533 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004743 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005222 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005982 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005710 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007196 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007823 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.007121 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004676 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005899 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005347 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005852 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005867 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021145 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.007917 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016339 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005833 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.013127 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.008409 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009554 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005347 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005852 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005867 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015274 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006724 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011303 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015274 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006724 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008142 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011303 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005046 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010786 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.010302 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007554 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021145 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.007917 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016339 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005833 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005125 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007857 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006332 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005076 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005213 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004972 | | 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004804 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004448 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005406 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005260 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010786 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010302 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007554 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008142 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013127 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.008409 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009554 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005046 | | 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | 0.004533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.004400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.2374 % / 1.9998 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.585451 | | 2 3 | 2 1 | 81 | | 0.345840 | | 3 2 | 1 1 | 49 | | 0.585451 | | 3 2 | 2 1 | 50 | | -0.345840 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.052046 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.038477 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.038477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492586 13.403949 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.589577975560317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7909 % Double Excitation Contribution (+/-): 0.2022 % / 1.0069 % ||T1||/||T2|| : 9.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.576355 | | 2 3 | 2 1 | 81 | | -0.354446 | | 3 2 | 1 1 | 49 | | 0.576355 | | 3 2 | 2 1 | 50 | | -0.354446 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.005267 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.005267 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004699 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.006282 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | 0.005491 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.006197 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.004873 | | 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | -0.004632 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.006044 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010469 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | -0.005956 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.007442 | | 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005146 | | 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | 0.004632 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010469 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.007442 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.006044 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | 0.005956 | | 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005146 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.006197 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.006282 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.004873 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | -0.005491 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004699 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004737 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005213 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005977 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005705 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007192 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.007819 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.007118 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004674 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005896 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.005122 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.007852 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | -0.006330 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | -0.005075 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005211 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004970 | | 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | 0.004802 | | 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004445 | | 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | -0.005406 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005259 | | 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.004530 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004737 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005213 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005977 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005705 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007192 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.007819 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.007118 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004674 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005896 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005340 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005845 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.005860 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021126 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.007914 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016330 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.005831 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.013122 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.008404 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009551 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005340 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005845 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.005860 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015256 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.006722 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011295 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015256 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.006722 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008133 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011295 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005040 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.010780 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.010295 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007551 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021126 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.007914 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016330 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005831 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.005122 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.007852 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | -0.006330 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | 0.005075 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005211 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004970 | | 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | 0.004802 | | 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004445 | | 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005406 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.005259 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.010780 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.010295 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007551 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008133 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.013122 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.008404 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009551 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005040 | | 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | 0.004530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.004398 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7037824100 Total MP2 energy: -113.0620678217 Total CC2 energy: -113.0656545761 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4646515 | 12.64381 | 101979.209 | 96.09 | | ^1A1 | 2 | 0.5040159 | 13.71497 | 110618.693 | 97.10 | | ^1A1 | 3 | 0.5386023 | 14.65611 | 118209.530 | 97.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4339458 | 11.80827 | 95240.093 | 99.14 | | ^3A1 | 2 | 0.4625747 | 12.58730 | 101523.415 | 99.21 | | ^3A1 | 3 | 0.4762964 | 12.96068 | 104534.965 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3841312 | 10.45274 | 84307.049 | 96.44 | | ^1B1 | 2 | 0.5251351 | 14.28965 | 115253.839 | 96.66 | | ^1B1 | 3 | 0.5899032 | 16.05208 | 129468.793 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2948788 | 8.02406 | 64718.408 | 99.39 | | ^3B1 | 2 | 0.5068694 | 13.79262 | 111244.978 | 99.04 | | ^3B1 | 3 | 0.5429498 | 14.77442 | 119163.705 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3841312 | 10.45274 | 84307.049 | 96.44 | | ^1B2 | 2 | 0.5251351 | 14.28965 | 115253.839 | 96.66 | | ^1B2 | 3 | 0.5899032 | 16.05208 | 129468.793 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2948788 | 8.02406 | 64718.408 | 99.39 | | ^3B2 | 2 | 0.5068694 | 13.79262 | 111244.978 | 99.04 | | ^3B2 | 3 | 0.5429498 | 14.77442 | 119163.705 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5287022 | 14.38672 | 116036.711 | 97.02 | | ^1A2 | 2 | 0.5386023 | 14.65611 | 118209.534 | 96.56 | | ^1A2 | 3 | 0.7134226 | 19.41322 | 156578.158 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4999117 | 13.60329 | 109717.932 | 99.17 | | ^3A2 | 2 | 0.5281870 | 14.37270 | 115923.648 | 98.96 | | ^3A2 | 3 | 0.7088556 | 19.28894 | 155575.820 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6010031075 2 ^1A1 -112.5616387200 3 ^1A1 -112.5270523217 1 ^3A1 -112.6317087800 2 ^3A1 -112.6030798580 3 ^3A1 -112.5893582255 1 ^1B1 -112.6815233917 2 ^1B1 -112.5405194408 3 ^1B1 -112.4757513458 1 ^3B1 -112.7707758106 2 ^3B1 -112.5587851551 3 ^3B1 -112.5227047804 1 ^1B2 -112.6815233917 2 ^1B2 -112.5405194408 3 ^1B2 -112.4757513458 1 ^3B2 -112.7707758106 2 ^3B2 -112.5587851551 3 ^3B2 -112.5227047804 1 ^1A2 -112.5369524124 2 ^1A2 -112.5270523060 3 ^1A2 -112.3522319884 1 ^3A2 -112.5657428883 2 ^3A2 -112.5374675693 3 ^3A2 -112.3567989775 Total SCF energy: -112.7037824100 Total RSTAR energy: -113.0656545761 Total CCSD energy: -113.0674318754 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4637203 | 12.61847 | 101774.844 | 94.46 | | ^1A1 | 2 | 0.5010587 | 13.63450 | 109969.663 | 95.46 | | ^1A1 | 3 | 0.5264887 | 14.32649 | 115550.916 | 94.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4332283 | 11.78874 | 95082.615 | 98.84 | | ^3A1 | 2 | 0.4571046 | 12.43845 | 100322.859 | 99.09 | | ^3A1 | 3 | 0.4727871 | 12.86519 | 103764.767 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3808980 | 10.36476 | 83597.444 | 94.69 | | ^1B1 | 2 | 0.5243154 | 14.26735 | 115073.932 | 95.36 | | ^1B1 | 3 | 0.5927911 | 16.13067 | 130102.610 | 93.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2937762 | 7.99406 | 64476.422 | 99.15 | | ^3B1 | 2 | 0.5045886 | 13.73055 | 110744.386 | 98.64 | | ^3B1 | 3 | 0.5448932 | 14.82730 | 119590.231 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3808980 | 10.36476 | 83597.444 | 94.69 | | ^1B2 | 2 | 0.5243154 | 14.26735 | 115073.932 | 95.36 | | ^1B2 | 3 | 0.5927911 | 16.13067 | 130102.610 | 93.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2937762 | 7.99406 | 64476.422 | 99.15 | | ^3B2 | 2 | 0.5045886 | 13.73055 | 110744.386 | 98.64 | | ^3B2 | 3 | 0.5448932 | 14.82730 | 119590.231 | 98.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5221637 | 14.20880 | 114601.676 | 96.06 | | ^1A2 | 2 | 0.5264886 | 14.32648 | 115550.900 | 93.81 | | ^1A2 | 3 | 0.7091490 | 19.29693 | 155640.212 | 94.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4926493 | 13.40567 | 108124.033 | 99.00 | | ^3A2 | 2 | 0.5159181 | 14.03885 | 113230.931 | 98.29 | | ^3A2 | 3 | 0.7051746 | 19.18878 | 154767.935 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6037115607 2 ^1A1 -112.5663732165 3 ^1A1 -112.5409431584 1 ^3A1 -112.6342036011 2 ^3A1 -112.6103272917 3 ^3A1 -112.5946448046 1 ^1B1 -112.6865338897 2 ^1B1 -112.5431164586 3 ^1B1 -112.4746407593 1 ^3B1 -112.7736556771 2 ^3B1 -112.5628433209 3 ^3B1 -112.5225386851 1 ^1B2 -112.6865338897 2 ^1B2 -112.5431164586 3 ^1B2 -112.4746407593 1 ^3B2 -112.7736556771 2 ^3B2 -112.5628433209 3 ^3B2 -112.5225386851 1 ^1A2 -112.5452682153 2 ^1A2 -112.5409432312 3 ^1A2 -112.3582828833 1 ^3A2 -112.5747825290 2 ^3A2 -112.5515137890 3 ^3A2 -112.3622572685 Total SCF energy: -112.7037824100 Total RSTAR energy: -113.0674318754 Total CC3 energy: -113.0821640428 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4579818 | 12.46232 | 100515.385 | 93.12 | | ^1A1 | 2 | 0.4965186 | 13.51096 | 108973.233 | 94.59 | | ^1A1 | 3 | 0.5236303 | 14.24870 | 114923.557 | 93.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4284291 | 11.65815 | 94029.315 | 98.55 | | ^3A1 | 2 | 0.4571229 | 12.43895 | 100326.888 | 98.89 | | ^3A1 | 3 | 0.4694303 | 12.77385 | 103028.034 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3777017 | 10.27779 | 82895.947 | 93.55 | | ^1B1 | 2 | 0.5197763 | 14.14383 | 114077.708 | 94.25 | | ^1B1 | 3 | 0.5889456 | 16.02602 | 129258.612 | 90.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2922703 | 7.95308 | 64145.919 | 98.98 | | ^3B1 | 2 | 0.5001888 | 13.61083 | 109778.748 | 98.33 | | ^3B1 | 3 | 0.5434803 | 14.78885 | 119280.134 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3777017 | 10.27779 | 82895.947 | 93.55 | | ^1B2 | 2 | 0.5197763 | 14.14383 | 114077.708 | 94.25 | | ^1B2 | 3 | 0.5889456 | 16.02602 | 129258.612 | 90.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2922703 | 7.95308 | 64145.919 | 98.98 | | ^3B2 | 2 | 0.5001888 | 13.61083 | 109778.748 | 98.33 | | ^3B2 | 3 | 0.5434803 | 14.78885 | 119280.134 | 97.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5204303 | 14.16163 | 114221.249 | 95.22 | | ^1A2 | 2 | 0.5236328 | 14.24877 | 114924.111 | 92.10 | | ^1A2 | 3 | 0.7053008 | 19.19221 | 154795.634 | 91.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4925861 | 13.40395 | 108110.145 | 98.79 | | ^3A2 | 2 | 0.5130286 | 13.96022 | 112596.755 | 97.76 | | ^3A2 | 3 | 0.7023644 | 19.11231 | 154151.159 | 97.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6241822461 2 ^1A1 -112.5856454545 3 ^1A1 -112.5585337843 1 ^3A1 -112.6537349563 2 ^3A1 -112.6250411007 3 ^3A1 -112.6127337767 1 ^1B1 -112.7044623115 2 ^1B1 -112.5623877553 3 ^1B1 -112.4932184663 1 ^3B1 -112.7898937293 2 ^3B1 -112.5819752570 3 ^3B1 -112.5386837594 1 ^1B2 -112.7044623115 2 ^1B2 -112.5623877553 3 ^1B2 -112.4932184663 1 ^3B2 -112.7898937293 2 ^3B2 -112.5819752570 3 ^3B2 -112.5386837594 1 ^1A2 -112.5617337344 2 ^1A2 -112.5585312581 3 ^1A2 -112.3768632321 1 ^3A2 -112.5895779756 2 ^3A2 -112.5691354760 3 ^3A2 -112.3797996773 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 42358.452 10633.987 Date and time (Linux) : Wed Jan 22 18:12:56 2020 Host name : nazare081.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 46 minutes 9 seconds Total wall time used in DALTON: 2 hours 57 minutes 17 seconds Date and time (Linux) : Wed Jan 22 18:12:56 2020 Host name : nazare081.cluster