************************************************************************ *************** 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 Oct 9 14:41:26 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 1.500 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 0.64297391 Isotope 1 6 : 0.00000000 0.00000000 -0.85702609 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 -0.8570260885 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.319851 0.000000 1.000000 0.000000 IC 4.319851 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 116989.90 MHz ( 3.902363 cm-1) @ Nuclear repulsion energy : 32.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00163476 0.00415515 0.01386008 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.62 seconds Total CPU time used in HERMIT: 0.66 seconds Total wall time used in HERMIT: 0.18 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 -20.697824 -11.393157 -1.698447 -0.781376 -0.374084 -0.060011 Huckel EWMO eigenvalues for symmetry : 2 -0.799432 -0.223668 Huckel EWMO eigenvalues for symmetry : 3 -0.799432 -0.223668 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:26 2019 Host name : nazare078.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.19 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -111.504524211 4.29D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.982707 @ MULPOP C 0.12; O -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.156340734 1.29D+00 -6.52D-01 5 1 1 0 Virial theorem: -V/T = 1.948717 @ MULPOP C -0.28; O 0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.203993243 2.32D-01 -4.77D-02 5 1 1 0 Virial theorem: -V/T = 1.964450 @ MULPOP C -0.43; O 0.43; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.207496496 8.66D-02 -3.50D-03 5 1 1 0 Virial theorem: -V/T = 1.963487 @ MULPOP C -0.42; O 0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.207895695 1.87D-02 -3.99D-04 5 1 1 0 Virial theorem: -V/T = 1.964034 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 6 -112.207923375 2.40D-03 -2.77D-05 5 1 1 0 Virial theorem: -V/T = 1.963972 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 7 -112.207923992 2.98D-04 -6.18D-07 5 1 1 0 Virial theorem: -V/T = 1.963985 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 8 -112.207924002 4.19D-05 -9.73D-09 5 1 1 0 Virial theorem: -V/T = 1.963985 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 9 -112.207924002 4.95D-06 -2.06D-10 5 1 1 0 Virial theorem: -V/T = 1.963985 @ MULPOP C -0.45; O 0.45; ----------------------------------------------------------------------------- @ 10 -112.207924002 7.84D-07 -2.53D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.207924002313 7.84D-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 -20.63432628 -11.23784700 -1.72887451 -0.82212315 -0.49988280 0.26633479 0.35677408 0.66944101 0.82516129 1.00501551 1.23572265 1.28535977 1.87439362 2.11166247 2.60313988 2.81607564 3.23699663 3.23909525 3.43809968 3.64869906 3.89433068 6.31676263 6.48990538 6.64270219 6.77578038 2 B1 -0.83846828 0.24103031 0.46956494 0.79059478 1.22075089 1.70367547 2.44431159 2.93995730 3.36126587 3.71844279 3.92684733 4.88349929 5.63283907 6.90724932 7.87650886 8.47607638 3 B2 -0.83846828 0.24103031 0.46956494 0.79059478 1.22075089 1.70367547 2.44431159 2.93995730 3.36126587 3.71844279 3.92684733 4.88349929 5.63283907 6.90724932 7.87650886 8.47607638 4 A2 0.82516129 1.87439362 3.23699663 3.43809968 6.64270219 6.77578038 E(LUMO) : 0.24103031 au (symmetry 3) - E(HOMO) : -0.49988280 au (symmetry 1) ------------------------------------------ gap : 0.74091311 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.340 0.068 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.207924002313 @ Nuclear repulsion: 32.000000000000 @ Electronic energy: -144.207924002313 @ Final gradient norm: 0.000000783844 Date and time (Linux) : Wed Oct 9 14:41:26 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 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 0.0003 0.9945 -0.0733 -0.0308 0.0151 0.1213 -0.0133 2 C :s -0.0007 -0.0017 0.5228 0.3334 0.6548 0.2910 0.2532 3 C :s -0.0003 0.0081 -0.0264 -0.0237 -0.0148 -0.3302 0.6251 4 C :s 0.0018 -0.0028 -0.1630 -0.1632 0.2845 3.6660 -2.3668 5 C :pz 0.0007 0.0340 0.6063 0.4607 -0.7386 0.1602 -0.3146 6 C :pz -0.0047 -0.0341 -0.2010 -0.1825 0.1604 0.2201 -0.4978 7 C :pz 0.0002 -0.0117 -0.1941 -0.1706 0.1206 1.6578 1.5465 8 C :dxx 0.0002 -0.0013 -0.0095 -0.0077 0.0065 -0.0470 0.0967 9 C :dyy 0.0002 -0.0013 -0.0095 -0.0077 0.0065 -0.0470 0.0967 10 C :dzz -0.0007 0.0030 0.0285 0.0175 -0.0130 -0.0374 0.0628 11 C :dxx -0.0002 -0.0004 -0.0117 -0.0083 0.0022 -0.2955 0.5730 12 C :dyy -0.0002 -0.0004 -0.0117 -0.0083 0.0022 -0.2955 0.5730 13 C :dzz -0.0012 -0.0017 0.0036 -0.0112 -0.0077 -0.1695 0.6849 14 C :fxxz 0.0006 0.0018 0.0035 0.0041 -0.0051 -0.0096 0.0323 15 C :fyyz 0.0006 0.0018 0.0035 0.0041 -0.0051 -0.0096 0.0323 16 C :fzzz 0.0001 0.0024 0.0089 0.0076 -0.0072 0.0076 0.0451 17 O :s 0.9952 -0.0110 -0.0618 -0.0330 0.0129 -0.0235 0.0439 18 O :s -0.0108 -0.0121 0.7059 -0.4920 -0.1636 -0.3287 0.0391 19 O :s 0.0091 0.0018 -0.0220 -0.0068 0.0043 0.2329 0.0648 20 O :s -0.0017 0.0151 -0.1926 -0.1169 -0.0685 -3.6010 -1.4337 21 O :pz -0.0098 -0.0116 -0.4380 -0.9367 0.1588 -0.1227 0.1289 22 O :pz 0.0072 0.0073 0.1581 0.1226 -0.0458 0.0184 -0.2584 23 O :pz 0.0033 0.0010 0.1588 0.1300 -0.0410 0.2524 -0.0683 24 O :dxx 0.0005 0.0001 -0.0010 -0.0038 0.0018 0.0233 0.0056 25 O :dyy 0.0005 0.0001 -0.0010 -0.0038 0.0018 0.0233 0.0056 26 O :dzz 0.0020 0.0026 0.0161 0.0123 -0.0080 0.0198 -0.0015 27 O :dxx 0.0026 0.0008 -0.0108 -0.0119 0.0063 0.2041 0.0494 28 O :dyy 0.0026 0.0008 -0.0108 -0.0119 0.0063 0.2041 0.0494 29 O :dzz 0.0020 -0.0005 -0.0063 -0.0081 0.0012 0.1910 0.1292 30 O :fxxz -0.0002 0.0009 -0.0023 -0.0003 -0.0021 0.0052 0.0107 31 O :fyyz -0.0002 0.0009 -0.0023 -0.0003 -0.0021 0.0052 0.0107 Orbital 8 9 10 11 12 13 14 1 C :s -0.3115 0.0000 0.1621 -0.3978 -0.2442 -0.0000 0.3363 2 C :s -1.3607 0.0000 0.7645 -1.6845 -1.7343 -0.0000 0.9648 3 C :s -0.6289 -0.0000 -0.8446 -0.8466 2.1461 0.0000 3.1885 4 C :s 1.6626 0.0000 3.0059 -1.2528 -2.0210 0.0000 -0.3286 5 C :pz -0.3425 -0.0000 0.1339 -0.5662 0.6343 0.0000 -0.9954 6 C :pz 0.5051 0.0000 -0.8345 0.2881 0.6850 -0.0000 3.2804 7 C :pz 0.5839 0.0000 1.8068 -0.8413 0.7879 0.0000 0.4884 8 C :dxx -0.0294 0.0119 -0.0813 -0.0057 0.2484 -0.0200 0.1046 9 C :dyy -0.0294 -0.0119 -0.0813 -0.0057 0.2484 0.0200 0.1046 10 C :dzz -0.0016 -0.0000 -0.0234 -0.1391 0.2776 0.0000 0.3193 11 C :dxx -0.4176 -0.4975 -0.7258 -0.8414 1.6180 0.3306 1.2721 12 C :dyy -0.4176 0.4975 -0.7258 -0.8414 1.6180 -0.3306 1.2721 13 C :dzz -0.2076 -0.0000 0.4039 0.2780 2.0616 0.0000 0.4690 14 C :fxxz -0.0324 -0.0244 0.0425 0.0470 0.0057 -0.0011 -0.2289 15 C :fyyz -0.0324 0.0244 0.0425 0.0470 0.0057 0.0011 -0.2289 16 C :fzzz 0.0153 0.0000 0.1427 0.0338 0.0322 0.0000 -0.3367 17 O :s -0.1113 -0.0000 -0.0541 -0.3744 0.0121 0.0000 0.2338 18 O :s -0.2259 -0.0000 0.2047 -1.4897 0.1095 0.0000 1.0580 19 O :s 0.0658 0.0000 0.3369 -1.4020 0.0925 0.0000 0.9263 20 O :s 0.3723 0.0000 -4.5684 10.9257 -5.5633 -0.0000 -9.2246 21 O :pz 0.1784 -0.0000 -0.0468 -0.4200 0.0123 0.0000 0.3256 22 O :pz 0.9108 0.0000 -0.0507 0.2934 -0.0642 -0.0000 -0.4833 23 O :pz -2.4216 -0.0000 -0.6966 -2.4836 1.4887 0.0000 3.6586 24 O :dxx 0.0240 -0.0116 0.0351 -0.1023 0.0117 0.0053 0.0879 25 O :dyy 0.0240 0.0116 0.0351 -0.1023 0.0117 -0.0053 0.0879 26 O :dzz -0.0017 0.0000 0.0502 -0.0765 -0.0017 0.0000 -0.0133 27 O :dxx 0.0587 -0.0126 0.2962 -1.1115 0.0820 -0.5766 1.0043 28 O :dyy 0.0587 0.0126 0.2962 -1.1115 0.0820 0.5766 1.0043 29 O :dzz 0.1924 -0.0000 0.5405 -1.1083 0.1190 0.0000 -0.4815 30 O :fxxz -0.0578 -0.0031 0.0192 -0.0158 0.0058 0.0107 0.0270 31 O :fyyz -0.0578 0.0031 0.0192 -0.0158 0.0058 -0.0107 0.0270 32 O :fzzz -0.0770 -0.0000 -0.0162 -0.0556 0.0013 0.0000 0.1609 Orbital 15 1 C :s -0.5967 2 C :s -2.4809 3 C :s -1.1242 4 C :s 1.0649 5 C :pz -0.2607 6 C :pz -1.3298 7 C :pz -0.3998 8 C :dxx -0.2460 9 C :dyy -0.2460 10 C :dzz 0.2438 11 C :dxx -0.2930 12 C :dyy -0.2930 13 C :dzz -1.1624 14 C :fxxz -0.2045 15 C :fyyz -0.2045 16 C :fzzz -0.0659 17 O :s 0.0325 18 O :s 0.1905 19 O :s 0.4905 20 O :s 2.7464 21 O :pz -1.6397 22 O :pz 1.5515 23 O :pz -0.8474 24 O :dxx 0.0491 25 O :dyy 0.0491 26 O :dzz 0.0192 27 O :dxx 0.4136 28 O :dyy 0.4136 29 O :dzz 0.5890 30 O :fxxz -0.1239 31 O :fyyz -0.1239 32 O :fzzz -0.1395 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.6276 -0.3675 0.3425 0.2214 -0.3507 -3.2059 2.7762 2 C :px -0.1205 0.4052 1.8839 -0.4340 -1.0633 7.1348 -2.0462 3 C :px -0.1717 -1.3144 -0.5237 -1.5881 -0.3754 0.6843 -0.0200 4 C :dxz 0.0510 0.0315 0.0940 -0.1369 -0.0998 0.3759 -0.0529 5 C :dxz 0.0408 -0.1005 0.1592 -1.0391 -1.9506 1.0762 1.1886 6 C :fxxx -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264 7 C :fxyy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264 8 C :fxzz 0.0134 -0.0437 -0.0666 -0.1247 -0.1345 -0.1931 0.4121 9 O :px 0.8302 0.4428 -0.1710 -0.4606 0.0334 -0.0221 -0.6905 10 O :px -0.0677 -0.0964 -0.0229 -0.3373 1.9356 -0.9831 0.2155 11 O :px -0.1162 0.6274 -1.0723 2.7507 1.0769 -1.4093 -1.4205 12 O :dxz -0.0243 0.0047 -0.0197 0.0136 0.0079 0.0671 0.0007 13 O :dxz -0.0202 -0.0277 0.1288 -0.3959 -0.2818 1.0918 1.5450 14 O :fxxx 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689 15 O :fxyy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689 16 O :fxzz 0.0079 0.0083 -0.0394 0.0729 -0.0655 -0.1418 -0.0542 Orbital 8 9 10 11 1 C :px 0.0000 0.1361 0.0496 0.3515 2 C :px -0.0000 0.0085 -4.4797 -4.8480 3 C :px -0.0000 0.2619 0.2152 0.4426 4 C :dxz -0.0000 -0.3906 -0.5714 -0.1071 5 C :dxz -0.0000 1.2337 -0.2761 -0.7481 6 C :fxxx -0.2016 -0.0336 0.7521 0.5443 7 C :fxyy 0.6047 -0.0336 0.7521 0.5443 8 C :fxzz 0.0000 0.8905 0.1293 0.5723 9 O :px 0.0000 1.0919 2.0584 -3.5234 10 O :px 0.0000 -2.8013 -2.3274 5.8996 11 O :px 0.0000 -0.7755 0.1073 1.0850 12 O :dxz -0.0000 0.0903 0.0103 -0.0149 13 O :dxz -0.0000 0.1203 -0.3154 -0.6108 14 O :fxxx -0.0090 0.1051 0.1979 -0.3574 15 O :fxyy 0.0271 0.1051 0.1979 -0.3574 16 O :fxzz 0.0000 0.0571 0.3585 -0.3761 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.6276 -0.3675 0.3425 0.2214 -0.3507 -3.2059 2.7762 2 C :py -0.1205 0.4052 1.8839 -0.4340 -1.0633 7.1348 -2.0462 3 C :py -0.1717 -1.3144 -0.5237 -1.5881 -0.3754 0.6843 -0.0200 4 C :dyz 0.0510 0.0315 0.0940 -0.1369 -0.0998 0.3759 -0.0529 5 C :dyz 0.0408 -0.1005 0.1592 -1.0391 -1.9506 1.0762 1.1886 6 C :fxxy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264 7 C :fyyy -0.0000 -0.0384 -0.1159 0.0096 0.0277 -0.4540 0.2264 8 C :fyzz 0.0134 -0.0437 -0.0666 -0.1247 -0.1345 -0.1931 0.4121 9 O :py 0.8302 0.4428 -0.1710 -0.4606 0.0334 -0.0221 -0.6905 10 O :py -0.0677 -0.0964 -0.0229 -0.3373 1.9356 -0.9831 0.2155 11 O :py -0.1162 0.6274 -1.0723 2.7507 1.0769 -1.4093 -1.4205 12 O :dyz -0.0243 0.0047 -0.0197 0.0136 0.0079 0.0671 0.0007 13 O :dyz -0.0202 -0.0277 0.1288 -0.3959 -0.2818 1.0918 1.5450 14 O :fxxy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689 15 O :fyyy 0.0015 0.0103 -0.0087 0.0425 -0.0922 0.0296 -0.0689 16 O :fyzz 0.0079 0.0083 -0.0394 0.0729 -0.0655 -0.1418 -0.0542 Orbital 8 9 10 11 1 C :py 0.0000 0.1361 0.0496 0.3515 2 C :py -0.0000 0.0085 -4.4797 -4.8480 3 C :py -0.0000 0.2619 0.2152 0.4426 4 C :dyz -0.0000 -0.3906 -0.5714 -0.1071 5 C :dyz -0.0000 1.2337 -0.2761 -0.7481 6 C :fxxy 0.6047 -0.0336 0.7521 0.5443 7 C :fyyy -0.2016 -0.0336 0.7521 0.5443 8 C :fyzz 0.0000 0.8905 0.1293 0.5723 9 O :py -0.0000 1.0919 2.0584 -3.5234 10 O :py 0.0000 -2.8013 -2.3274 5.8996 11 O :py 0.0000 -0.7755 0.1073 1.0850 12 O :dyz -0.0000 0.0903 0.0103 -0.0149 13 O :dyz -0.0000 0.1203 -0.3154 -0.6108 14 O :fxxy 0.0271 0.1051 0.1979 -0.3574 15 O :fyyy -0.0090 0.1051 0.1979 -0.3574 16 O :fyzz 0.0000 0.0571 0.3585 -0.3761 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0238 -0.0401 -1.0299 -0.4919 0.5956 0.4434 2 C :dxy 0.9951 0.6612 0.6169 -0.2231 -0.0164 0.3011 3 C :fxyz 0.0488 -0.0023 0.4708 -1.2476 0.6049 0.5470 4 O :dxy 0.0232 0.0105 -0.0363 -0.0459 -0.8145 0.8588 5 O :dxy 0.0253 -1.1531 -0.1677 1.0188 -0.1045 -1.0368 6 O :fxyz 0.0062 0.0214 0.1199 -0.0378 0.9383 0.9293 Total CPU time used in SIRIUS : 0.39 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 14:41:26 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -112.5577997680994855 Iter. 1: Coupled cluster CC2 energy : -112.5577590915416550 Iter. 2: Coupled cluster CC2 energy : -112.5595665316204617 Iter. 3: Coupled cluster CC2 energy : -112.5597678495003890 Iter. 4: Coupled cluster CC2 energy : -112.5597128264691946 Iter. 5: Coupled cluster CC2 energy : -112.5597132852919486 Iter. 6: Coupled cluster CC2 energy : -112.5597144844638535 Iter. 7: Coupled cluster CC2 energy : -112.5597144247641950 Iter. 8: Coupled cluster CC2 energy : -112.5597143834472860 Iter. 9: Coupled cluster CC2 energy : -112.5597143856034847 CC2 energy converged to within 0.10D-07 is -112.559714385603 Final 2-norm of the CC vector function: 2.61886311D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2079240023 Total MP2 energy: -112.5577997681 Total CC2 energy: -112.5597143856 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4917326828 13.3807269598 2 0.5786863515 15.7468566487 3 0.7074869597 19.2516994847 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.067981702821882 @@ 1 2 -111.981028034068359 @@ 1 3 -111.852227425873565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8196 % Double Excitation Contribution : 3.1804 % ||T1||/||T2|| : 5.5175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.974546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.064183 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.071988 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.063823 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.063823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.035667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9289 % Double Excitation Contribution : 2.0711 % ||T1||/||T2|| : 6.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.971249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.030854 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.084851 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.036373 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.036373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3704 % Double Excitation Contribution : 2.6296 % ||T1||/||T2|| : 6.0851 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 | 136 | | -0.647123 | | 2 2 | 2 1 | 137 | | 0.228324 | | 3 3 | 1 1 | 151 | | 0.647069 | | 3 3 | 2 1 | 152 | | -0.228307 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.038564 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.038563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032432 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4617117975 12.5638171169 2 0.5084474124 13.8355578902 3 0.6423608923 17.4795290414 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.098002588072220 @@ 1 2 -112.051266973174108 @@ 1 3 -111.917353493318018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2489 % Double Excitation Contribution (+/-): 0.1913 % / 0.5597 % ||T1||/||T2|| : 11.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.936900 | | 1 1 | 2 5 | 110 | | -0.303689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028208 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.018740 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | 0.019230 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028520 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | 0.019229 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5034 % Double Excitation Contribution (+/-): 0.1060 % / 0.3906 % ||T1||/||T2|| : 14.1557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.308324 | | 1 1 | 2 5 | 110 | | 0.938424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031693 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020686 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.017113 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.017113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2753 % Double Excitation Contribution (+/-): 0.2831 % / 0.4416 % ||T1||/||T2|| : 11.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.218589 | | 2 2 | 1 1 | 136 | | 0.596893 | | 2 2 | 2 1 | 137 | | -0.276428 | | 3 3 | 1 1 | 151 | | 0.596884 | | 3 3 | 2 1 | 152 | | -0.276395 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.023371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017026 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4394731035 11.9586714683 2 0.6100363964 16.5999347632 3 0.6642561727 18.0753299305 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.120241282139048 @@ 2 2 -111.949677989251242 @@ 2 3 -111.895458212855644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7868 % Double Excitation Contribution : 3.2132 % ||T1||/||T2|| : 5.4883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.963538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063671 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076177 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.045035 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.039230 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.046412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5311 % Double Excitation Contribution : 2.4689 % ||T1||/||T2|| : 6.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.954344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.042504 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.057369 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037288 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.035662 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048127 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.037209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.031425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6331 % Double Excitation Contribution : 4.3669 % ||T1||/||T2|| : 4.6797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.920163 | | 2 1 | 2 4 | 47 | | -0.238484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.046850 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082702 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.052905 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069172 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041794 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3564117793 9.6984578643 2 0.5701065846 15.5133893134 3 0.6276556441 17.0793788824 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.203302606274306 @@ 2 2 -111.989607801031312 @@ 2 3 -111.932058741532870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4807 % Double Excitation Contribution (+/-): 0.1162 % / 0.4031 % ||T1||/||T2|| : 13.8411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.906516 | | 2 1 | 2 5 | 62 | | -0.367783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016775 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023010 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.018665 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.015880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3349 % Double Excitation Contribution (+/-): 0.1567 % / 0.5084 % ||T1||/||T2|| : 12.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.386647 | | 2 1 | 2 5 | 62 | | 0.900185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016413 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023305 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022446 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.017239 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.020754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6765 % Double Excitation Contribution (+/-): 0.3969 % / 0.9266 % ||T1||/||T2|| : 8.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.895678 | | 2 1 | 2 4 | 47 | | -0.368384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.023928 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027588 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.023318 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026089 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032011 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4394731035 11.9586714683 2 0.6100363964 16.5999347632 3 0.6642561727 18.0753299305 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.120241282139048 @@ 3 2 -111.949677989251242 @@ 3 3 -111.895458212855644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7868 % Double Excitation Contribution : 3.2132 % ||T1||/||T2|| : 5.4883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.963538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063671 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076177 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.046412 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.039230 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.045035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5311 % Double Excitation Contribution : 2.4689 % ||T1||/||T2|| : 6.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.954344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.042504 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.057369 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037288 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.035662 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.037209 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.031425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6331 % Double Excitation Contribution : 4.3669 % ||T1||/||T2|| : 4.6797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.920163 | | 3 1 | 2 4 | 47 | | -0.238484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.046850 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069172 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051429 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082702 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.052905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041794 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3564117793 9.6984578643 2 0.5701065846 15.5133893134 3 0.6276556441 17.0793788824 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.203302606274306 @@ 3 2 -111.989607801031298 @@ 3 3 -111.932058741532870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4807 % Double Excitation Contribution (+/-): 0.1162 % / 0.4031 % ||T1||/||T2|| : 13.8411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.906516 | | 3 1 | 2 5 | 62 | | -0.367783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016775 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023010 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.015880 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.018665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3349 % Double Excitation Contribution (+/-): 0.1567 % / 0.5084 % ||T1||/||T2|| : 12.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.386647 | | 3 1 | 2 5 | 62 | | 0.900185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016413 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.020754 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023305 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022446 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.017239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6765 % Double Excitation Contribution (+/-): 0.3969 % / 0.9266 % ||T1||/||T2|| : 8.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.895678 | | 3 1 | 2 4 | 47 | | -0.368384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.023928 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032011 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024003 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027588 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.023318 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7013633949 19.0850688100 2 0.7074869042 19.2516979726 3 0.8903021932 24.2263550424 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.858350990680648 @@ 4 2 -111.852227481442455 @@ 4 3 -111.669412192394589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3335 % Double Excitation Contribution : 2.6665 % ||T1||/||T2|| : 6.0418 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 | 46 | | 0.638512 | | 2 3 | 2 1 | 47 | | -0.243691 | | 3 2 | 1 1 | 31 | | -0.638446 | | 3 2 | 2 1 | 32 | | 0.243667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.034062 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.034063 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.034063 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9510 % Double Excitation Contribution : 3.0490 % ||T1||/||T2|| : 5.6390 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 | 46 | | 0.645690 | | 2 3 | 2 1 | 47 | | -0.227821 | | 3 2 | 1 1 | 31 | | 0.645713 | | 3 2 | 2 1 | 32 | | -0.227829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.034991 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.036557 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.036555 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.040401 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.040403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6377 % Double Excitation Contribution : 3.3623 % ||T1||/||T2|| : 5.3611 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 | 46 | | 0.227631 | | 2 3 | 2 1 | 47 | | 0.646091 | | 3 2 | 1 1 | 31 | | 0.227640 | | 3 2 | 2 1 | 32 | | 0.646109 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 3 | 47 32 | 3395 | 0.014765 | | 3 2 1 1 | 1 2 5 3 | 61 32 | 3409 | -0.008384 | | 3 2 1 1 | 2 2 5 3 | 62 32 | 3410 | 0.008518 | | 3 2 1 1 | 2 2 3 4 | 32 47 | 5000 | 0.014764 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 5015 | -0.015491 | | 3 2 1 1 | 2 1 3 5 | 32 61 | 6512 | -0.008385 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.014247 | | 3 2 1 1 | 2 2 3 5 | 32 62 | 6620 | 0.008518 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.014235 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.031091 | | 3 2 1 1 | 3 2 5 5 | 63 62 | 6651 | 0.011387 | | 3 2 1 1 | 2 3 5 5 | 62 63 | 6758 | 0.011385 | | 4 2 2 1 | 4 2 1 3 | 79 32 | 3427 | -0.011223 | | 4 2 2 1 | 1 2 1 4 | 76 47 | 5044 | 0.010034 | | 4 2 2 1 | 1 1 1 5 | 76 61 | 6556 | -0.016408 | | 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | 0.014937 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.007621 | | 1 2 3 1 | 2 2 1 3 | 83 32 | 3431 | -0.011467 | | 1 2 3 1 | 22 2 1 3 | 103 32 | 3451 | 0.008273 | | 1 2 3 1 | 23 2 1 3 | 104 32 | 3452 | -0.009618 | | 3 1 1 2 | 2 1 3 1 | 32 76 | 8132 | 0.008271 | | 3 1 1 2 | 2 2 3 1 | 32 77 | 8240 | -0.009618 | | 3 1 1 2 | 2 7 4 1 | 47 82 | 8795 | 0.010033 | | 3 1 1 2 | 1 7 5 1 | 61 82 | 8809 | -0.016412 | | 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.014938 | | 3 1 1 2 | 2 10 3 1 | 32 85 | 9104 | 0.011222 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | 0.007620 | | 3 1 1 2 | 2 14 3 1 | 32 89 | 9536 | 0.011467 | | 4 1 2 2 | 1 1 1 1 | 76 76 | 8176 | 0.008148 | | 4 1 2 2 | 1 7 1 1 | 76 82 | 8824 | 0.010911 | | 1 1 3 2 | 22 7 1 1 | 103 82 | 8851 | 0.008148 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.027525 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | -0.012987 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.021343 | | 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | 0.010442 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.012249 | | 4 1 1 1 | 2 6 3 4 | 14 87 | 16838 | 0.011043 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | 0.012270 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.008034 | | 4 1 1 1 | 2 7 2 4 | 8 88 | 16892 | -0.010948 | | 4 1 1 1 | 5 10 3 4 | 17 91 | 17081 | -0.013352 | | 4 1 1 1 | 2 15 4 4 | 20 96 | 17384 | 0.008270 | | 4 1 1 1 | 2 16 1 4 | 2 97 | 17426 | 0.007352 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.012434 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.015634 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.021338 | | 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.010441 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.012251 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.022072 | | 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | 0.009466 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.014043 | | 4 1 1 1 | 5 20 5 5 | 29 128 | 19313 | 0.011041 | | 4 1 1 1 | 1 21 1 5 | 1 129 | 19345 | 0.011067 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.012267 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | 0.008034 | | 4 1 1 1 | 5 21 4 5 | 23 129 | 19367 | -0.010948 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.034661 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | -0.032799 | | 4 1 1 1 | 4 22 1 5 | 4 130 | 19408 | 0.009620 | | 4 1 1 1 | 6 22 1 5 | 6 130 | 19410 | -0.011164 | | 3 1 2 1 | 7 6 1 4 | 37 87 | 16861 | 0.018248 | | 3 1 2 1 | 9 6 1 4 | 39 87 | 16863 | -0.027464 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.034664 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.032798 | | 3 1 2 1 | 4 7 1 4 | 34 88 | 16918 | 0.009621 | | 3 1 2 1 | 6 7 1 4 | 36 88 | 16920 | -0.011164 | | 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.016172 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.027526 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.012988 | | 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | -0.016172 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.007597 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.012437 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | -0.015631 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.022076 | | 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | 0.009466 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.014040 | | 2 1 3 1 | 1 6 1 4 | 46 87 | 16870 | 0.011067 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.030791 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.030557 | | 2 1 3 1 | 4 7 1 4 | 49 88 | 16933 | 0.011087 | | 2 1 3 1 | 6 7 1 4 | 51 88 | 16935 | -0.009339 | | 2 1 3 1 | 2 18 1 4 | 47 99 | 17591 | -0.008058 | | 2 1 3 1 | 7 20 1 5 | 52 128 | 19336 | 0.018246 | | 2 1 3 1 | 9 20 1 5 | 54 128 | 19338 | -0.027465 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.030789 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | -0.030558 | | 2 1 3 1 | 4 21 1 5 | 49 129 | 19393 | 0.011086 | | 2 1 3 1 | 6 21 1 5 | 51 129 | 19395 | -0.009338 | | 2 1 3 1 | 2 24 1 5 | 47 132 | 19571 | -0.013352 | | 4 2 1 2 | 2 3 1 1 | 2 138 | 19886 | 0.007351 | | 3 2 2 2 | 5 2 1 1 | 35 137 | 19859 | 0.008269 | | 2 2 3 2 | 2 5 1 1 | 47 140 | 20051 | -0.008057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.007335 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6735086979 18.3271039485 2 0.7009174020 19.0729327257 3 0.8764518106 23.8494669588 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.886205687658375 @@ 4 2 -111.858796983588618 @@ 4 3 -111.683262575036835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2360 % Double Excitation Contribution (+/-): 0.2077 % / 0.5563 % ||T1||/||T2|| : 11.3971 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 | 46 | | 0.624988 | | 2 3 | 2 1 | 47 | | -0.269573 | | 3 2 | 1 1 | 31 | | 0.625016 | | 3 2 | 2 1 | 32 | | -0.269588 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004610 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004609 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.003798 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.003793 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004252 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.003863 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.003849 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.004449 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005210 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005653 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.007017 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.003728 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005209 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.007017 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.003728 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005653 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004251 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.003863 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.003849 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.004450 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005400 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005008 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | 0.003989 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | -0.003910 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008142 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.011057 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.003563 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.004836 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.006712 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.006182 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004955 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.006662 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004190 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013465 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.003529 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011228 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011385 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007115 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004193 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.003814 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.004272 | | 4 1 1 1 | 1 13 1 4 | 1 94 | (-) 17245 | 0.003503 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004318 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007324 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007145 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.009159 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.010830 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | 0.003989 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | -0.003910 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013466 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011384 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004192 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.015363 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013588 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.003982 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004211 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.003814 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.004272 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.004997 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004741 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004689 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007113 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004317 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.004997 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.004741 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005399 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005007 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008141 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.011056 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.003563 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.004836 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006713 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006182 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004955 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.006661 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004190 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011228 | | 3 1 2 1 | 1 27 1 5 | 31 135 | (-) 19735 | 0.003502 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007324 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007144 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.009159 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.010830 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.015360 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013589 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.003983 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004211 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.004181 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004096 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.004361 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004689 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.003529 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.004181 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004095 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.004360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.003496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.2465 % / 0.7233 % ||T1||/||T2|| : 10.1051 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 | 46 | | 0.644044 | | 2 3 | 2 1 | 47 | | -0.245383 | | 3 2 | 1 1 | 31 | | -0.644043 | | 3 2 | 2 1 | 32 | | 0.245382 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 3271 | 0.006033 | | 3 2 1 1 | 1 1 4 3 | 46 31 | (-) 3286 | -0.003945 | | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | 0.005877 | | 3 2 1 1 | 1 1 5 3 | 61 31 | (-) 3301 | -0.005461 | | 3 2 1 1 | 1 1 3 4 | 31 46 | (-) 4891 | -0.003945 | | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.008473 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | -0.005349 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005877 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | -0.005349 | | 3 2 1 1 | 1 1 3 5 | 31 61 | (+) 6511 | -0.007292 | | 3 2 1 1 | 1 1 3 5 | 31 61 | (-) 6511 | -0.005461 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.017133 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.009679 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | 0.005505 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009676 | | 3 2 1 1 | 2 2 5 5 | 62 62 | (-) 6650 | -0.004443 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.005505 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.004507 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.004176 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.004696 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | 0.004507 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.004696 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.004507 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.004696 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004507 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.004176 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.004696 | | 4 1 2 2 | 4 10 1 1 | 79 85 | (-) 9151 | -0.006061 | | 4 1 2 2 | 4 14 1 1 | 79 89 | (+) 9583 | -0.004091 | | 1 1 3 2 | 22 1 1 1 | 103 76 | (-) 8203 | 0.006061 | | 1 1 3 2 | 23 1 1 1 | 104 76 | (+) 8204 | 0.004091 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.005059 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.005718 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.005319 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | -0.004253 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | 0.004161 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.008539 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.012192 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005059 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.006737 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006425 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.005263 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007262 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.004419 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.015232 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.012601 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.011835 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.008189 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.004880 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.004533 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | -0.004445 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007909 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007748 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.009844 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011639 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | 0.004253 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | -0.004161 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.015234 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011834 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004880 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019107 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.014874 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.004225 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004426 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.004532 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.004196 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004238 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004968 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.008187 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004444 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.005059 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.004195 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.004238 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005718 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005319 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008538 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.012190 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005059 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006737 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006425 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005263 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007261 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004419 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.012601 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.007908 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007748 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.009844 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.011639 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.019105 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.014874 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.004226 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.004426 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004067 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.005045 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004663 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | 0.004968 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.004067 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005045 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.004663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.003939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9659 % Double Excitation Contribution (+/-): 0.2664 % / 0.7677 % ||T1||/||T2|| : 9.7828 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 | 46 | | 0.282214 | | 2 3 | 2 1 | 47 | | 0.637718 | | 3 2 | 1 1 | 31 | | 0.282234 | | 3 2 | 2 1 | 32 | | 0.637758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 5 3 | 61 32 | (-) 3409 | 0.004919 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | 0.005942 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | -0.005941 | | 3 2 1 1 | 2 1 3 5 | 32 61 | (+) 6512 | -0.004355 | | 3 2 1 1 | 2 1 3 5 | 32 61 | (-) 6512 | -0.004919 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.011923 | | 3 2 1 1 | 1 2 3 5 | 31 62 | (+) 6619 | 0.004356 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.011933 | | 4 2 2 1 | 4 2 1 3 | 79 32 | (-) 3427 | 0.004257 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.009014 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006022 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.005648 | | 1 2 3 1 | 2 2 1 3 | 83 32 | (-) 3431 | 0.004720 | | 1 2 3 1 | 22 2 1 3 | 103 32 | (-) 3451 | -0.005259 | | 1 2 3 1 | 23 2 1 3 | 104 32 | (-) 3452 | 0.005592 | | 3 1 1 2 | 2 1 3 1 | 32 76 | (-) 8132 | 0.005258 | | 3 1 1 2 | 2 2 3 1 | 32 77 | (-) 8240 | -0.005591 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.009016 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006022 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.005647 | | 3 1 1 2 | 2 10 3 1 | 32 85 | (-) 9104 | 0.004256 | | 3 1 1 2 | 2 14 3 1 | 32 89 | (-) 9536 | 0.004719 | | 4 1 2 2 | 4 7 1 1 | 79 82 | (-) 8827 | 0.004380 | | 4 1 2 2 | 1 10 1 1 | 76 85 | (+) 9148 | 0.005720 | | 4 1 2 2 | 1 10 1 1 | 76 85 | (-) 9148 | 0.004380 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004584 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.006732 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.015004 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004577 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007184 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.010365 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.009955 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010433 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.007993 | | 4 1 1 1 | 2 6 3 4 | 14 87 | (+) 16838 | 0.005289 | | 4 1 1 1 | 2 6 3 4 | 14 87 | (-) 16838 | -0.005434 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.008519 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006426 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.005229 | | 4 1 1 1 | 4 7 2 4 | 10 88 | (+) 16894 | -0.004534 | | 4 1 1 1 | 2 15 4 4 | 20 96 | (+) 17384 | 0.004492 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007763 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006997 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008196 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.008980 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.010362 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.007993 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.010869 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.009071 | | 4 1 1 1 | 5 20 5 5 | 29 128 | (+) 19313 | 0.005288 | | 4 1 1 1 | 5 20 5 5 | 29 128 | (-) 19313 | -0.005433 | | 4 1 1 1 | 1 21 1 5 | 1 129 | (+) 19345 | 0.004545 | | 4 1 1 1 | 1 21 1 5 | 1 129 | (-) 19345 | -0.005443 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.008517 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006424 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.005229 | | 4 1 1 1 | 1 21 5 5 | 25 129 | (+) 19369 | -0.004534 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.016271 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.014756 | | 4 1 1 1 | 4 22 1 5 | 4 130 | (-) 19408 | -0.004425 | | 4 1 1 1 | 6 22 1 5 | 6 130 | (-) 19410 | 0.004926 | | 4 1 1 1 | 5 27 3 5 | 17 135 | (+) 19721 | -0.004125 | | 3 1 2 1 | 7 6 1 4 | 37 87 | (-) 16861 | -0.009032 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (+) 16863 | -0.010917 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.013586 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.016272 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.014757 | | 3 1 2 1 | 4 7 1 4 | 34 88 | (-) 16918 | -0.004426 | | 3 1 2 1 | 6 7 1 4 | 36 88 | (-) 16920 | 0.004927 | | 3 1 2 1 | 1 10 1 4 | 31 91 | (-) 17095 | -0.004209 | | 3 1 2 1 | 2 10 1 4 | 32 91 | (-) 17096 | 0.004409 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004586 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.006735 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.015009 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004577 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007185 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010432 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (-) 19555 | -0.004209 | | 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | 0.007234 | | 3 1 2 1 | 2 24 1 5 | 32 132 | (-) 19556 | 0.004408 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007765 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006999 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008197 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.008981 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.010872 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.009071 | | 2 1 3 1 | 1 6 1 4 | 46 87 | (+) 16870 | 0.004545 | | 2 1 3 1 | 1 6 1 4 | 46 87 | (-) 16870 | -0.005443 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.014371 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | -0.007234 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.013636 | | 2 1 3 1 | 4 7 1 4 | 49 88 | (+) 16933 | 0.004126 | | 2 1 3 1 | 4 7 1 4 | 49 88 | (-) 16933 | -0.005161 | | 2 1 3 1 | 5 7 1 4 | 50 88 | (+) 16934 | -0.006122 | | 2 1 3 1 | 7 20 1 5 | 52 128 | (-) 19336 | -0.009031 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (+) 19338 | -0.010917 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.013586 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.009955 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.014370 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.013635 | | 2 1 3 1 | 4 21 1 5 | 49 129 | (-) 19393 | -0.005160 | | 4 2 1 2 | 2 3 1 1 | 2 138 | (+) 19886 | 0.006121 | | 3 2 2 2 | 5 2 1 1 | 35 137 | (+) 19859 | 0.004492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.004068 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.5597143856034847 Iter. 1: Coupled cluster CCSD energy : -112.5647414164451448 Iter. 2: Coupled cluster CCSD energy : -112.5696202214248274 Iter. 3: Coupled cluster CCSD energy : -112.5695512701990282 Iter. 4: Coupled cluster CCSD energy : -112.5695385129627795 Iter. 5: Coupled cluster CCSD energy : -112.5695462684172981 Iter. 6: Coupled cluster CCSD energy : -112.5695452840741240 Iter. 7: Coupled cluster CCSD energy : -112.5695452868879158 CCSD energy converged to within 0.10D-07 is -112.569545286888 Final 2-norm of the CC vector function: 1.00891504D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2079240023 Total RSTAR energy: -112.5597143856 Total CCSD energy: -112.5695452869 +--------------------------------------------+ ! 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: 27462 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 0.4895455336 13.3212116024 2 0.5733911394 15.6027665968 3 0.6985781476 19.0092783762 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.079999753310986 @@ 1 2 -111.996154147489506 @@ 1 3 -111.870967139244229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4696 % Double Excitation Contribution : 4.5304 % ||T1||/||T2|| : 4.5905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.067748 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.086871 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046285 | | 1 1 1 1 | 7 1 5 5 | 115 109 | 6664 | -0.043807 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.073433 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.073434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4438 % Double Excitation Contribution : 3.5562 % ||T1||/||T2|| : 5.2077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.963714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045367 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.112209 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042666 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.039181 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.039181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0741 % Double Excitation Contribution : 4.9259 % ||T1||/||T2|| : 4.3933 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 | 136 | | -0.633315 | | 2 2 | 2 1 | 137 | | 0.238413 | | 3 3 | 1 1 | 151 | | 0.633312 | | 3 3 | 2 1 | 152 | | -0.238413 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.051393 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.066044 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.051393 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.066044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195012 Printed all double excitations greater than 0.044389 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.4606954927 12.5361620545 2 0.5078555994 13.8194538395 3 0.6371184188 17.3368740821 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.108849794232100 @@ 1 2 -112.061689687448606 @@ 1 3 -111.932426868054179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9790 % Double Excitation Contribution (+/-): 0.1849 % / 0.8361 % ||T1||/||T2|| : 9.8459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.941072 | | 1 1 | 2 5 | 110 | | -0.286251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033821 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022328 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.034345 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.034345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2767 % Double Excitation Contribution (+/-): 0.0989 % / 0.6244 % ||T1||/||T2|| : 11.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.290972 | | 1 1 | 2 5 | 110 | | 0.942774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039666 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.025689 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.020823 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.020823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1400 % Double Excitation Contribution (+/-): 0.2840 % / 0.5761 % ||T1||/||T2|| : 10.7367 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 | 136 | | 0.597512 | | 2 2 | 2 1 | 137 | | -0.282761 | | 3 3 | 1 1 | 151 | | 0.597509 | | 3 3 | 2 1 | 152 | | -0.282759 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.022371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018547 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.4353295052 11.8459184248 2 0.6078117877 16.5394000834 3 0.6677067985 18.1692262334 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.134215781655612 @@ 2 2 -111.961733499154320 @@ 2 3 -111.901838488395015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1159 % Double Excitation Contribution : 4.8841 % ||T1||/||T2|| : 4.4130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.955622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.073653 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.097745 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.052224 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.050575 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.048556 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.047221 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.056159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2446 % Double Excitation Contribution : 3.7554 % ||T1||/||T2|| : 5.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.949286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.043280 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.079494 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.043302 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.048718 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.062699 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.045132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9768 % Double Excitation Contribution : 5.0232 % ||T1||/||T2|| : 4.3483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.909483 | | 2 1 | 2 4 | 47 | | -0.259595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.083532 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051839 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062950 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.047341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044825 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.3557788017 9.6812336672 2 0.5669314852 15.4269904635 3 0.6296348074 17.1332346563 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.213766485174176 @@ 2 2 -112.002613801725076 @@ 2 3 -111.939910479479835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2564 % Double Excitation Contribution (+/-): 0.1103 % / 0.6333 % ||T1||/||T2|| : 11.5535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.906669 | | 2 1 | 2 5 | 62 | | -0.364537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022420 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.031103 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023504 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.017501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9694 % Double Excitation Contribution (+/-): 0.1577 % / 0.8729 % ||T1||/||T2|| : 9.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.382543 | | 2 1 | 2 5 | 62 | | 0.900455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031851 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032601 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.021826 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.020682 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.029706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6172 % Double Excitation Contribution (+/-): 0.3178 % / 1.0650 % ||T1||/||T2|| : 8.4449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.885303 | | 2 1 | 2 4 | 47 | | -0.385346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023743 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023519 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.4353295052 11.8459184248 2 0.6078117877 16.5394000834 3 0.6677067985 18.1692262334 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.134215781655612 @@ 3 2 -111.961733499154320 @@ 3 3 -111.901838488395001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1159 % Double Excitation Contribution : 4.8841 % ||T1||/||T2|| : 4.4130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.955622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.073653 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.097745 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.047221 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.056159 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.050575 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.048556 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.052224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2446 % Double Excitation Contribution : 3.7554 % ||T1||/||T2|| : 5.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.949286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.043280 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.079494 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.043302 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.048718 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.045132 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.062699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9768 % Double Excitation Contribution : 5.0232 % ||T1||/||T2|| : 4.3483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.909483 | | 3 1 | 2 4 | 47 | | -0.259595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062950 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.047341 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.083532 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044825 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.3557788017 9.6812336672 2 0.5669314852 15.4269904635 3 0.6296348074 17.1332346563 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.213766485174162 @@ 3 2 -112.002613801725090 @@ 3 3 -111.939910479479835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2564 % Double Excitation Contribution (+/-): 0.1103 % / 0.6333 % ||T1||/||T2|| : 11.5535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.906669 | | 3 1 | 2 5 | 62 | | -0.364537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022420 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.031103 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.017501 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.023504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9694 % Double Excitation Contribution (+/-): 0.1577 % / 0.8729 % ||T1||/||T2|| : 9.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.382543 | | 3 1 | 2 5 | 62 | | 0.900455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.029706 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031851 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032601 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.021826 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.020682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6172 % Double Excitation Contribution (+/-): 0.3178 % / 1.0650 % ||T1||/||T2|| : 8.4449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.885303 | | 3 1 | 2 4 | 47 | | -0.385346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030724 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023519 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.6974619940 18.9789062917 2 0.6985782720 19.0092817589 3 0.8816040428 23.9896663290 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.872083292845318 @@ 4 2 -111.870967014933996 @@ 4 3 -111.687941244111343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5455 % Double Excitation Contribution : 3.4545 % ||T1||/||T2|| : 5.2866 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 | 46 | | 0.632481 | | 2 3 | 2 1 | 47 | | -0.249085 | | 3 2 | 1 1 | 31 | | -0.632480 | | 3 2 | 2 1 | 32 | | 0.249085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | -0.010134 | | 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | -0.008599 | | 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | 0.010134 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.022922 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.014407 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.022922 | | 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | 0.008599 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.014407 | | 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.011587 | | 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.008871 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.022735 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.013717 | | 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.010299 | | 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.012769 | | 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | -0.011587 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.012769 | | 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.007953 | | 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.007953 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.022735 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.013717 | | 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | 0.010299 | | 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | 0.011587 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.022735 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.013717 | | 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | -0.010299 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.012769 | | 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.007953 | | 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.008871 | | 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.011587 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.022735 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.013717 | | 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.010299 | | 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.012769 | | 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.007953 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.016386 | | 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.008453 | | 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.009609 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.028541 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.007437 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.016386 | | 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.015025 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.017178 | | 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | 0.009763 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.033985 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.024575 | | 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | -0.007515 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.011408 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.010467 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.008453 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.013932 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.020744 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.033985 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.024575 | | 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | 0.007515 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.033985 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.029603 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.007727 | | 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | -0.010508 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.011408 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.010467 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.008453 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.012891 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.010068 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.012951 | | 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | -0.007891 | | 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | 0.009301 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.016386 | | 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.008453 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.012891 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.010068 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.012951 | | 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.008992 | | 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.009609 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.028541 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.007437 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.016386 | | 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.015025 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.017178 | | 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | -0.009763 | | 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | 0.008992 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.013932 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.020744 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.033985 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.029603 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.007727 | | 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | 0.010508 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.009936 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.010068 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.008982 | | 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | 0.007891 | | 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | -0.009301 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.009936 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.010068 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.008982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.007434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1537 % Double Excitation Contribution : 5.8463 % ||T1||/||T2|| : 4.0131 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 | 46 | | 0.630236 | | 2 3 | 2 1 | 47 | | -0.237273 | | 3 2 | 1 1 | 31 | | 0.630236 | | 3 2 | 2 1 | 32 | | -0.237273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.102286 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.065725 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.065725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7051 % Double Excitation Contribution : 6.2949 % ||T1||/||T2|| : 3.8582 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 | 46 | | 0.245534 | | 2 3 | 2 1 | 47 | | 0.611256 | | 3 2 | 1 1 | 31 | | 0.245561 | | 3 2 | 2 1 | 32 | | 0.611326 | | 4 1 | 1 5 | 25 | | -0.247880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.062621 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.062629 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.092599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193603 Printed all double excitations greater than 0.050179 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.6693214147 18.2131621759 2 0.6911248827 18.8064647208 3 0.8695216453 23.6608875693 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.900223872166691 @@ 4 2 -111.878420404166320 @@ 4 3 -111.700023641581311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0847 % Double Excitation Contribution (+/-): 0.1861 % / 0.7292 % ||T1||/||T2|| : 10.4048 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 | 46 | | 0.621697 | | 2 3 | 2 1 | 47 | | -0.274198 | | 3 2 | 1 1 | 31 | | 0.621697 | | 3 2 | 2 1 | 32 | | -0.274198 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004857 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004265 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004857 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009180 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006013 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009180 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004265 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006013 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004050 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005800 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005057 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005339 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004457 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005152 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005806 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006247 | | 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | -0.003851 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010437 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006304 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004690 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005806 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010437 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006304 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004690 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006247 | | 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | 0.003851 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005339 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004050 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005800 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004457 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005057 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005152 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004405 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004706 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004412 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.009050 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.013166 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004250 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008066 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007567 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.007392 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005521 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008061 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004744 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.012238 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.008854 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.010912 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.005787 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004365 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006155 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005482 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004360 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | 0.003959 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004016 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.006300 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006698 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.007301 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.009913 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.012238 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.010912 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.016115 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015066 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004096 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004985 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004365 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006155 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005482 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004360 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | 0.003959 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004016 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.006422 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006017 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004390 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004654 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.005787 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.006422 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006017 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004405 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004706 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004412 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.009050 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.013166 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004250 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008066 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007567 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.007392 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005521 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008061 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004744 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.008854 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.006300 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006698 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.007301 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.009913 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.016115 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015066 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004096 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004985 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005010 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005449 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005237 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004390 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004654 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005010 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005449 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.003827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2712 % Double Excitation Contribution (+/-): 0.2165 % / 1.5123 % ||T1||/||T2|| : 7.5395 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 | 46 | | 0.636295 | | 2 3 | 2 1 | 47 | | -0.254656 | | 3 2 | 1 1 | 31 | | -0.636295 | | 3 2 | 2 1 | 32 | | 0.254656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.053605 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.034150 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.034150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4427 % Double Excitation Contribution (+/-): 0.2328 % / 1.3245 % ||T1||/||T2|| : 7.9506 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 | 46 | | 0.285133 | | 2 3 | 2 1 | 47 | | 0.633108 | | 3 2 | 1 1 | 31 | | 0.285127 | | 3 2 | 2 1 | 32 | | 0.633095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.036844 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.036843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024959 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.5695452868879158 Iter. 1: Coupled cluster CC3 energy : -112.5795712654056615 Iter. 2: Coupled cluster CC3 energy : -112.5796072645810710 Iter. 3: Coupled cluster CC3 energy : -112.5798289340331166 Iter. 4: Coupled cluster CC3 energy : -112.5798538530050337 Iter. 5: Coupled cluster CC3 energy : -112.5798485106650446 Iter. 6: Coupled cluster CC3 energy : -112.5798491646408905 Iter. 7: Coupled cluster CC3 energy : -112.5798491379909052 Iter. 8: Coupled cluster CC3 energy : -112.5798491191572026 Iter. 9: Coupled cluster CC3 energy : -112.5798491157226948 CC3 energy converged to within 0.10D-07 is -112.579849115723 Final 2-norm of the CC vector function: 1.78789661D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2079240023 Total RSTAR energy: -112.5695452869 Total CC3 energy: -112.5798491157 +--------------------------------------------+ ! 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: 27462 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= 0.698578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4866719383 13.2430170966 2 0.5709302733 15.5358030249 3 0.6948413977 18.9075962375 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.093177177448212 @@ 1 2 -112.008918842385839 @@ 1 3 -111.885007718034799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4778 % Double Excitation Contribution : 5.5222 % ||T1||/||T2|| : 4.1363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.079004 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094461 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.050166 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.082970 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.082970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.046999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9200 % Double Excitation Contribution : 4.0800 % ||T1||/||T2|| : 4.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.962228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048143 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.118267 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.043097 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.044388 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.044388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3740 % Double Excitation Contribution : 6.6260 % ||T1||/||T2|| : 3.7540 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 | 136 | | -0.627980 | | 2 2 | 2 1 | 137 | | 0.234223 | | 3 3 | 1 1 | 151 | | 0.627980 | | 3 3 | 2 1 | 152 | | -0.234223 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.069655 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.083190 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.069655 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.083190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193260 Printed all double excitations greater than 0.051482 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= 0.694841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486674 13.243079 2 0.570932 15.535842 3 0.694848 18.907769 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.885001375840716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4778 % Double Excitation Contribution : 5.5222 % ||T1||/||T2|| : 4.1363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.079004 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094461 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.050166 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.082970 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.082970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.046999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9200 % Double Excitation Contribution : 4.0800 % ||T1||/||T2|| : 4.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.962228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048144 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.118266 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.043097 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.044388 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.044388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3752 % Double Excitation Contribution : 6.6248 % ||T1||/||T2|| : 3.7543 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 | 136 | | -0.627981 | | 2 2 | 2 1 | 137 | | 0.234235 | | 3 3 | 1 1 | 151 | | 0.627981 | | 3 3 | 2 1 | 152 | | -0.234235 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.069646 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.083186 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.069646 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.083186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193262 Printed all double excitations greater than 0.051477 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= 0.570932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486840 13.247584 2 0.571040 15.538792 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= 0.571040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486840 13.247582 2 0.571040 15.538791 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.008809045151779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5215 % Double Excitation Contribution : 5.4785 % ||T1||/||T2|| : 4.1537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078392 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094075 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.050005 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.082590 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.082590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9406 % Double Excitation Contribution : 4.0594 % ||T1||/||T2|| : 4.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.962307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048013 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117991 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.043107 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.044174 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.044174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040296 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486945 13.250452 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486945 13.250451 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 -112.092904004713631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5475 % Double Excitation Contribution : 5.4525 % ||T1||/||T2|| : 4.1642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078025 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.093840 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049917 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.082357 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.082357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046701 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.637118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4583486957 12.4723024622 2 0.5069649132 13.7952170333 3 0.6369717936 17.3328842058 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.121500419973472 @@ 1 2 -112.072884202551421 @@ 1 3 -111.942877322151006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7694 % Double Excitation Contribution (+/-): 0.2226 % / 1.0079 % ||T1||/||T2|| : 8.9590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.940775 | | 1 1 | 2 5 | 110 | | -0.283793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037164 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.023530 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.038561 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.038561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1495 % Double Excitation Contribution (+/-): 0.1182 % / 0.7322 % ||T1||/||T2|| : 10.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.275847 | | 1 1 | 2 5 | 110 | | 0.946849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043428 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.026272 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.023251 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.023251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9719 % Double Excitation Contribution (+/-): 0.3551 % / 0.6730 % ||T1||/||T2|| : 9.8117 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 | 136 | | 0.599348 | | 2 2 | 2 1 | 137 | | -0.280934 | | 3 3 | 1 1 | 151 | | 0.599346 | | 3 3 | 2 1 | 152 | | -0.280933 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020279 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= 0.636972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458349 12.472303 2 0.506965 13.795216 3 0.636972 17.332881 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.942877445252620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7694 % Double Excitation Contribution (+/-): 0.2226 % / 1.0079 % ||T1||/||T2|| : 8.9590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.940775 | | 1 1 | 2 5 | 110 | | -0.283792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037164 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.023530 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.038561 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.038561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1495 % Double Excitation Contribution (+/-): 0.1182 % / 0.7322 % ||T1||/||T2|| : 10.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.275846 | | 1 1 | 2 5 | 110 | | 0.946849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043428 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.026272 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.023251 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.023251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9719 % Double Excitation Contribution (+/-): 0.3551 % / 0.6730 % ||T1||/||T2|| : 9.8117 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 | 136 | | 0.599348 | | 2 2 | 2 1 | 137 | | -0.280934 | | 3 3 | 1 1 | 151 | | 0.599346 | | 3 3 | 2 1 | 152 | | -0.280933 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020279 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= 0.506965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458497 12.476325 2 0.507028 13.796928 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.072821339955951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7774 % Double Excitation Contribution (+/-): 0.2213 % / 1.0014 % ||T1||/||T2|| : 8.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.940782 | | 1 1 | 2 5 | 110 | | -0.283907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036988 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.023484 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.038407 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.038407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1544 % Double Excitation Contribution (+/-): 0.1174 % / 0.7282 % ||T1||/||T2|| : 10.8286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.276506 | | 1 1 | 2 5 | 110 | | 0.946683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043245 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.026255 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.023164 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.023164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018391 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458548 12.477725 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.121301139807102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7798 % Double Excitation Contribution (+/-): 0.2208 % / 0.9994 % ||T1||/||T2|| : 8.9973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.940801 | | 1 1 | 2 5 | 110 | | -0.283884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036939 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.023472 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.038363 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.038363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022093 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.667707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4330967588 11.7851623043 2 0.6057969796 16.4845743661 3 0.6663898404 18.1333899820 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.146752356904145 @@ 2 2 -111.974052136085632 @@ 2 3 -111.913459275277631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2344 % Double Excitation Contribution : 5.7656 % ||T1||/||T2|| : 4.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.951744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084650 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104943 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059272 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053612 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049227 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.053555 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.063275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4644 % Double Excitation Contribution : 4.5356 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.946616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052133 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089934 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048413 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051839 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.070011 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.050893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4268 % Double Excitation Contribution : 6.5732 % ||T1||/||T2|| : 3.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.901651 | | 2 1 | 2 4 | 47 | | -0.259968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052924 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101129 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.058589 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078220 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.053921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051276 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= 0.666390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433098 11.785199 2 0.605798 16.484614 3 0.666389 18.133357 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.913460499954127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2344 % Double Excitation Contribution : 5.7656 % ||T1||/||T2|| : 4.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.951744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084650 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104943 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059272 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053612 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049227 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.053555 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.063275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4644 % Double Excitation Contribution : 4.5356 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.946615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052133 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089934 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048413 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051839 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.070011 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.050893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4268 % Double Excitation Contribution : 6.5732 % ||T1||/||T2|| : 3.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.901650 | | 2 1 | 2 4 | 47 | | -0.259968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052924 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101129 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.058589 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078220 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.053921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051276 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= 0.605798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433172 11.787199 2 0.605878 16.486783 Converged root to diff. -0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.973970968415983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2510 % Double Excitation Contribution : 5.7490 % ||T1||/||T2|| : 4.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.951827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084384 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104790 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059144 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053561 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049226 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.053474 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.063152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4794 % Double Excitation Contribution : 4.5206 % ||T1||/||T2|| : 4.5957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.946685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.051889 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089716 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048287 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051787 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.069905 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.050804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042523 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433369 11.792568 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433369 11.792563 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.146480375929954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2946 % Double Excitation Contribution : 5.7054 % ||T1||/||T2|| : 4.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.952053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083705 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104410 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.058814 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053431 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049224 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.053224 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.062830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047772 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.629635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3547611893 9.6535430235 2 0.5653351234 15.3835512506 3 0.6290795321 17.1181248459 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.225087926472057 @@ 2 2 -112.014513992307343 @@ 2 3 -111.950769583649873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1336 % Double Excitation Contribution (+/-): 0.1265 % / 0.7398 % ||T1||/||T2|| : 10.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907084 | | 2 1 | 2 5 | 62 | | -0.362324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025574 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033316 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026487 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7747 % Double Excitation Contribution (+/-): 0.1885 % / 1.0367 % ||T1||/||T2|| : 8.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.380191 | | 2 1 | 2 5 | 62 | | 0.900491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036073 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034819 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023257 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.023191 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.033730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.4200 % / 1.3716 % ||T1||/||T2|| : 7.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.883347 | | 2 1 | 2 4 | 47 | | -0.383346 | | 2 1 | 3 4 | 48 | | -0.198524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.027780 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029187 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027462 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 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= 0.629080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354761 9.653550 2 0.565335 15.383554 3 0.629078 17.118083 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.950771112713056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1336 % Double Excitation Contribution (+/-): 0.1265 % / 0.7398 % ||T1||/||T2|| : 10.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907085 | | 2 1 | 2 5 | 62 | | -0.362323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025574 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033316 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026487 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7747 % Double Excitation Contribution (+/-): 0.1885 % / 1.0367 % ||T1||/||T2|| : 8.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.380189 | | 2 1 | 2 5 | 62 | | 0.900492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036073 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034819 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023257 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.023191 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.033730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.4200 % / 1.3716 % ||T1||/||T2|| : 7.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.883347 | | 2 1 | 2 4 | 47 | | -0.383346 | | 2 1 | 3 4 | 48 | | -0.198524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.027780 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029187 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027462 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 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= 0.565335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354826 9.655307 2 0.565400 15.385317 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.014449118978490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1354 % Double Excitation Contribution (+/-): 0.1263 % / 0.7383 % ||T1||/||T2|| : 10.7078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907095 | | 2 1 | 2 5 | 62 | | -0.362326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025515 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033273 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026447 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7779 % Double Excitation Contribution (+/-): 0.1879 % / 1.0342 % ||T1||/||T2|| : 8.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.380129 | | 2 1 | 2 5 | 62 | | 0.900535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036007 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034783 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023240 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.023157 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.033667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022110 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355025 9.660724 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355025 9.660722 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.224824106219145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1418 % Double Excitation Contribution (+/-): 0.1256 % / 0.7326 % ||T1||/||T2|| : 10.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907146 | | 2 1 | 2 5 | 62 | | -0.362298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025291 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033122 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026296 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.019326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.667707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4330967588 11.7851623043 2 0.6057969796 16.4845743661 3 0.6663898404 18.1333899820 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.146752356904130 @@ 3 2 -111.974052136085618 @@ 3 3 -111.913459275277617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2344 % Double Excitation Contribution : 5.7656 % ||T1||/||T2|| : 4.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.951744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084650 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104943 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053555 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.063275 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053612 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049227 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4644 % Double Excitation Contribution : 4.5356 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.946616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052133 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089934 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048413 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051839 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.050893 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.070011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4268 % Double Excitation Contribution : 6.5732 % ||T1||/||T2|| : 3.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.901651 | | 3 1 | 2 4 | 47 | | -0.259968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052924 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078220 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.053921 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101129 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.058589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051276 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= 0.666390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433098 11.785199 2 0.605798 16.484614 3 0.666389 18.133357 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.913460499954127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2344 % Double Excitation Contribution : 5.7656 % ||T1||/||T2|| : 4.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.951744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084650 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104943 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053555 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.063275 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053612 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049227 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4644 % Double Excitation Contribution : 4.5356 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.946615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052133 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089934 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048413 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051839 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.050893 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.070011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4268 % Double Excitation Contribution : 6.5732 % ||T1||/||T2|| : 3.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.901650 | | 3 1 | 2 4 | 47 | | -0.259968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052924 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078220 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.053921 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101129 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.058589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051276 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= 0.605798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433172 11.787199 2 0.605878 16.486783 Converged root to diff. -0.000080 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.973970968415969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2510 % Double Excitation Contribution : 5.7490 % ||T1||/||T2|| : 4.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.951827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084384 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104790 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053474 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.063152 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053561 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049226 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4794 % Double Excitation Contribution : 4.5206 % ||T1||/||T2|| : 4.5957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.946685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.051889 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.089716 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048287 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.051787 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.050804 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.069905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042523 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433369 11.792568 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433369 11.792563 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.146480375929954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2946 % Double Excitation Contribution : 5.7054 % ||T1||/||T2|| : 4.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.952053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083705 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104410 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.053224 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.062830 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.053431 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.049224 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.058814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047772 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.629635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3547611893 9.6535430235 2 0.5653351234 15.3835512506 3 0.6290795321 17.1181248459 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.225087926472042 @@ 3 2 -112.014513992307329 @@ 3 3 -111.950769583649858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1336 % Double Excitation Contribution (+/-): 0.1265 % / 0.7398 % ||T1||/||T2|| : 10.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907084 | | 3 1 | 2 5 | 62 | | -0.362324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025574 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033316 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019466 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7747 % Double Excitation Contribution (+/-): 0.1885 % / 1.0367 % ||T1||/||T2|| : 8.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.380191 | | 3 1 | 2 5 | 62 | | 0.900491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.033730 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036073 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034819 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023257 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.023191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.4200 % / 1.3716 % ||T1||/||T2|| : 7.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.883347 | | 3 1 | 2 4 | 47 | | -0.383346 | | 3 1 | 3 4 | 48 | | -0.198524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.027780 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037941 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029187 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 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= 0.629080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354761 9.653550 2 0.565335 15.383554 3 0.629078 17.118083 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.950771112713042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1336 % Double Excitation Contribution (+/-): 0.1265 % / 0.7398 % ||T1||/||T2|| : 10.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907085 | | 3 1 | 2 5 | 62 | | -0.362323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025574 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033316 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019467 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7747 % Double Excitation Contribution (+/-): 0.1885 % / 1.0367 % ||T1||/||T2|| : 8.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.380189 | | 3 1 | 2 5 | 62 | | 0.900492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.033730 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036073 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034819 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023257 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.023191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.4200 % / 1.3716 % ||T1||/||T2|| : 7.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.883347 | | 3 1 | 2 4 | 47 | | -0.383346 | | 3 1 | 3 4 | 48 | | -0.198524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.027780 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037941 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029187 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 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= 0.565335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354826 9.655307 2 0.565400 15.385317 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.014449118978490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1354 % Double Excitation Contribution (+/-): 0.1263 % / 0.7383 % ||T1||/||T2|| : 10.7078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907095 | | 3 1 | 2 5 | 62 | | -0.362326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025515 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033273 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019433 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7779 % Double Excitation Contribution (+/-): 0.1879 % / 1.0342 % ||T1||/||T2|| : 8.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.380129 | | 3 1 | 2 5 | 62 | | 0.900535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.033667 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036007 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034783 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.023240 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.023157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022110 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355025 9.660724 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355025 9.660722 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.224824106219145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1418 % Double Excitation Contribution (+/-): 0.1256 % / 0.7326 % ||T1||/||T2|| : 10.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907146 | | 3 1 | 2 5 | 62 | | -0.362298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025291 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033122 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.019326 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.881604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6945184450 18.8988082481 2 0.6954687343 18.9246669341 3 0.8752972384 23.8180494530 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.885330670711284 @@ 4 2 -111.884380381457660 @@ 4 3 -111.704551877286391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7698 % Double Excitation Contribution : 8.2302 % ||T1||/||T2|| : 3.3392 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 | 46 | | 0.622505 | | 2 3 | 2 1 | 47 | | -0.232231 | | 3 2 | 1 1 | 31 | | 0.622505 | | 3 2 | 2 1 | 32 | | -0.232231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.141277 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.083797 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.083797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7978 % Double Excitation Contribution : 4.2022 % ||T1||/||T2|| : 4.7746 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 | 46 | | 0.630975 | | 2 3 | 2 1 | 47 | | -0.245545 | | 3 2 | 1 1 | 31 | | -0.630975 | | 3 2 | 2 1 | 32 | | 0.245545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | -0.011557 | | 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | -0.008980 | | 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | 0.011557 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.025839 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.016670 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.025839 | | 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | 0.008980 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.016670 | | 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.012586 | | 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.010603 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.025132 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.014902 | | 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.011009 | | 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.013316 | | 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | -0.012586 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.013316 | | 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.008360 | | 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.008360 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.025132 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.014902 | | 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | 0.011009 | | 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | 0.012586 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.025132 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.014902 | | 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | -0.011009 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.013316 | | 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.008360 | | 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.010603 | | 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.012586 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.025132 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.014902 | | 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.011009 | | 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.013316 | | 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.008360 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.018152 | | 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.009195 | | 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.010198 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.035344 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.008513 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.018152 | | 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.016648 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.019070 | | 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | 0.010047 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.040537 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.027492 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.013069 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.010896 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.009195 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.016784 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.024057 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.040537 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.027492 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.040537 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.032597 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.008333 | | 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | -0.010754 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.013069 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.010896 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.009195 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.014468 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.010951 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.013776 | | 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | -0.008891 | | 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | 0.009889 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.018152 | | 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.009195 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.014468 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.010951 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.013776 | | 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.009902 | | 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.010198 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.035344 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.008513 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.018152 | | 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.016648 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.019070 | | 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | -0.010047 | | 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | 0.009902 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.016784 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.024057 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.040537 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.032597 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.008333 | | 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | 0.010754 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.011431 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.010951 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.009631 | | 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | 0.008891 | | 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | -0.009889 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.011431 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.010951 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.009631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.008200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4255 % Double Excitation Contribution : 19.5745 % ||T1||/||T2|| : 2.0270 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 | 46 | | 0.250433 | | 2 3 | 2 1 | 47 | | 0.476944 | | 3 2 | 1 1 | 31 | | 0.250433 | | 3 2 | 2 1 | 32 | | 0.476944 | | 4 1 | 1 5 | 25 | | -0.467537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.245743 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.169440 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.169440 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.127595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.179361 Printed all double excitations greater than 0.088486 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= 0.875297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694531 18.899141 2 0.695470 18.924706 3 0.875323 23.818760 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.704525756854267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7764 % Double Excitation Contribution : 8.2236 % ||T1||/||T2|| : 3.3407 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 | 46 | | 0.622529 | | 2 3 | 2 1 | 47 | | -0.232241 | | 3 2 | 1 1 | 31 | | 0.622529 | | 3 2 | 2 1 | 32 | | -0.232241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.141170 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.083749 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.083749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191600 Printed all double excitations greater than 0.057354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7978 % Double Excitation Contribution : 4.2022 % ||T1||/||T2|| : 4.7746 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 | 46 | | 0.630975 | | 2 3 | 2 1 | 47 | | -0.245545 | | 3 2 | 1 1 | 31 | | -0.630975 | | 3 2 | 2 1 | 32 | | 0.245545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | -0.011557 | | 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | -0.008980 | | 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | 0.011557 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.025839 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.016670 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.025839 | | 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | 0.008980 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.016670 | | 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.012586 | | 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.010603 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.025132 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.014902 | | 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.011009 | | 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.013316 | | 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | -0.012586 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.013316 | | 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.008360 | | 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.008360 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.025132 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.014902 | | 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | 0.011009 | | 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | 0.012586 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.025132 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.014902 | | 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | -0.011009 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.013316 | | 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.008360 | | 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.010603 | | 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.012586 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.025132 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.014902 | | 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.011009 | | 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.013316 | | 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.008360 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.018152 | | 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.009195 | | 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.010198 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.035344 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.008513 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.018152 | | 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.016648 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.019070 | | 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | 0.010047 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.040537 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.027492 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.013069 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.010896 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.009195 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.016784 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.024057 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.040537 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.027492 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.040537 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.032597 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.008333 | | 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | -0.010754 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.013069 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.010896 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.009195 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.014468 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.010951 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.013776 | | 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | -0.008891 | | 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | 0.009889 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.018152 | | 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.009195 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.014468 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.010951 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.013776 | | 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.009902 | | 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.010198 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.035344 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.008513 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.018152 | | 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.016648 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.019070 | | 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | -0.010047 | | 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | 0.009902 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.016784 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.024057 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.040537 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.032597 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.008333 | | 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | 0.010754 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.011431 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.010951 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.009631 | | 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | 0.008891 | | 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | -0.009889 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.011431 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.010951 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.009631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.008200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5200 % Double Excitation Contribution : 19.4800 % ||T1||/||T2|| : 2.0331 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 | 46 | | 0.250476 | | 2 3 | 2 1 | 47 | | 0.477860 | | 3 2 | 1 1 | 31 | | 0.250476 | | 3 2 | 2 1 | 32 | | 0.477860 | | 4 1 | 1 5 | 25 | | -0.466618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.244620 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.168972 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.168972 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.127512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.179466 Printed all double excitations greater than 0.088272 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= 0.695470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694847 18.907747 2 0.695598 18.928174 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= 0.695598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694847 18.907742 2 0.695598 18.928173 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.884251546572401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9533 % Double Excitation Contribution : 8.0467 % ||T1||/||T2|| : 3.3804 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 | 46 | | 0.623159 | | 2 3 | 2 1 | 47 | | -0.232500 | | 3 2 | 1 1 | 31 | | 0.623159 | | 3 2 | 2 1 | 32 | | -0.232500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.138203 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.082536 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.082536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191785 Printed all double excitations greater than 0.056734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8440 % Double Excitation Contribution : 4.1560 % ||T1||/||T2|| : 4.8023 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 | 46 | | 0.631144 | | 2 3 | 2 1 | 47 | | -0.245607 | | 3 2 | 1 1 | 31 | | -0.631144 | | 3 2 | 2 1 | 32 | | 0.245607 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | -0.011494 | | 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | -0.008966 | | 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | 0.011494 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.025606 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.016519 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.025606 | | 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | 0.008966 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.016519 | | 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.012545 | | 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.010500 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.025006 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.014844 | | 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.010981 | | 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.013302 | | 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | -0.012545 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.013302 | | 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.008345 | | 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.008345 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.025006 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.014844 | | 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | 0.010981 | | 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | 0.012545 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.025006 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.014844 | | 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | -0.010981 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.013302 | | 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.008345 | | 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.010500 | | 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.012545 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.025006 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.014844 | | 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.010981 | | 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.013302 | | 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.008345 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.018052 | | 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.009156 | | 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.010175 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.034860 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.008448 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.018052 | | 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.016559 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.018983 | | 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | 0.010044 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.040115 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.027352 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.012957 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.010853 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.009156 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.016559 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.023864 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.040115 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.027352 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.040115 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.032448 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.008313 | | 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | -0.010751 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.012957 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.010853 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.009156 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.014376 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.010904 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.013740 | | 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | -0.008831 | | 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | 0.009853 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.018052 | | 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.009156 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.014376 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.010904 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.013740 | | 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | -0.009855 | | 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.010175 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.034860 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.008448 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.018052 | | 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.016559 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.018983 | | 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | -0.010044 | | 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | 0.009855 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.016559 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.023864 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.040115 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.032448 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.008313 | | 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | 0.010751 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.011342 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.010904 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.009604 | | 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | 0.008831 | | 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | -0.009853 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.011342 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.010904 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.009604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.008154 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.694847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694848 18.907768 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.885001419703499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9533 % Double Excitation Contribution : 8.0467 % ||T1||/||T2|| : 3.3804 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 | 46 | | 0.623159 | | 2 3 | 2 1 | 47 | | -0.232500 | | 3 2 | 1 1 | 31 | | 0.623159 | | 3 2 | 2 1 | 32 | | -0.232500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.138203 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.082536 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.082536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191785 Printed all double excitations greater than 0.056734 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.869522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6685458345 18.1920575656 2 0.6868140719 18.6891615905 3 0.8669010141 23.5895765676 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.911303281184956 @@ 4 2 -111.893035043850105 @@ 4 3 -111.712948101588253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8862 % Double Excitation Contribution (+/-): 0.2297 % / 0.8841 % ||T1||/||T2|| : 9.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.622618 | | 2 3 | 2 1 | 47 | | -0.270786 | | 3 2 | 1 1 | 31 | | 0.622618 | | 3 2 | 2 1 | 32 | | -0.270786 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005539 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004462 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005539 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010318 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006978 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010318 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004462 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006978 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004232 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004465 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006257 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005614 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005856 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004781 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005346 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006326 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006548 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011607 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006857 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.005049 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006326 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011607 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006857 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.005049 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006548 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005856 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004465 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004232 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006257 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004781 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005614 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005346 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004804 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004985 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005132 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011340 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016273 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004791 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008983 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008246 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008166 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006154 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008962 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004898 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014783 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009960 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012148 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006303 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004940 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007017 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005728 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004752 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004320 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004226 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007792 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007940 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008625 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011454 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014783 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012148 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019204 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016566 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004251 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005120 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004940 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007017 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005728 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004752 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004320 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007252 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006439 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004280 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004913 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004960 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006303 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004226 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007252 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006439 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004804 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004985 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005132 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011340 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016273 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004791 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008983 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008246 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008166 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006154 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008962 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004898 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009960 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007792 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007940 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008625 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011454 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019204 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016566 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004251 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005120 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005709 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.006027 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005621 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004280 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004913 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004960 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005709 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.006027 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.004221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5032 % Double Excitation Contribution (+/-): 0.2720 % / 2.2248 % ||T1||/||T2|| : 6.2491 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 | 46 | | 0.634516 | | 2 3 | 2 1 | 47 | | -0.251516 | | 3 2 | 1 1 | 31 | | -0.634516 | | 3 2 | 2 1 | 32 | | 0.251516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.075913 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.044458 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.044458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8435 % Double Excitation Contribution (+/-): 0.3040 % / 1.8526 % ||T1||/||T2|| : 6.7358 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 | 46 | | 0.281176 | | 2 3 | 2 1 | 47 | | 0.632465 | | 3 2 | 1 1 | 31 | | 0.281172 | | 3 2 | 2 1 | 32 | | 0.632456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.047636 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.047636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029370 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= 0.866901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668543 18.191993 2 0.686813 18.689134 3 0.866897 23.589466 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.712952162421544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8862 % Double Excitation Contribution (+/-): 0.2297 % / 0.8841 % ||T1||/||T2|| : 9.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.622619 | | 2 3 | 2 1 | 47 | | -0.270783 | | 3 2 | 1 1 | 31 | | 0.622619 | | 3 2 | 2 1 | 32 | | -0.270783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005539 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004462 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005539 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010318 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006978 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010318 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004462 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006978 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004232 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004465 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006257 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005614 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005856 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004781 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005346 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006326 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006548 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011607 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006857 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.005049 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006326 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011607 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006857 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.005049 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006548 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005856 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004465 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004232 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006257 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004781 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005614 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005346 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004804 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004985 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005132 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011340 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016273 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004791 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008983 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008246 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008166 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006154 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008962 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004898 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014783 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009960 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012148 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006303 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004940 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007017 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005728 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004752 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004320 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004226 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007792 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007940 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008625 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011454 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014783 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012148 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019204 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016566 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004251 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005120 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004940 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007017 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005728 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004752 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004320 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007252 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006439 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004280 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004913 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004960 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006303 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004226 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007252 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006439 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004804 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004985 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005132 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011340 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016273 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004791 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008983 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008246 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008166 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006154 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008962 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004898 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009960 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007792 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007940 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008625 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011454 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019204 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016566 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004251 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005120 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005709 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.006027 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005621 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004280 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004913 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004960 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005709 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.006027 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.004221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5032 % Double Excitation Contribution (+/-): 0.2720 % / 2.2248 % ||T1||/||T2|| : 6.2491 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 | 46 | | 0.634516 | | 2 3 | 2 1 | 47 | | -0.251516 | | 3 2 | 1 1 | 31 | | -0.634516 | | 3 2 | 2 1 | 32 | | 0.251516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.075913 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.044458 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.044458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8435 % Double Excitation Contribution (+/-): 0.3040 % / 1.8526 % ||T1||/||T2|| : 6.7358 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 | 46 | | 0.281169 | | 2 3 | 2 1 | 47 | | 0.632468 | | 3 2 | 1 1 | 31 | | 0.281166 | | 3 2 | 2 1 | 32 | | 0.632459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.047636 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.047636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029370 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= 0.686813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668614 18.193922 2 0.687158 18.698533 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= 0.687158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668615 18.193930 2 0.687159 18.698536 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 -111.892690540055895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8981 % Double Excitation Contribution (+/-): 0.2270 % / 0.8749 % ||T1||/||T2|| : 9.4737 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 | 46 | | 0.622665 | | 2 3 | 2 1 | 47 | | -0.270818 | | 3 2 | 1 1 | 31 | | 0.622665 | | 3 2 | 2 1 | 32 | | -0.270818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005509 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004454 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005509 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010240 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006918 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010240 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004454 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006918 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004214 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004447 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006236 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005586 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005826 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004766 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005340 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006306 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006540 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011548 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006833 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.005037 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006306 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011548 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006833 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.005037 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006540 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005826 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004447 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004214 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006236 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004766 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005586 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005340 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004790 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004976 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005084 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011171 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016055 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004759 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008935 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008208 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008125 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006128 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008922 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004896 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014611 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009907 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012089 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006285 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004905 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006960 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005706 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004733 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004305 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004209 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007673 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007844 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008547 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011369 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014611 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012089 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019012 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016495 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004248 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005118 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004905 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006960 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005706 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004733 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004305 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007202 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006421 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004255 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004882 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004941 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006285 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004209 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007202 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006421 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004790 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004976 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005084 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011171 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016055 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004759 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008935 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008208 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008125 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006128 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008922 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004896 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009907 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007673 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007844 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008547 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011369 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019012 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016495 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004248 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005118 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005664 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005996 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005604 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004255 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004882 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004941 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005664 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005996 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.004199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5622 % Double Excitation Contribution (+/-): 0.2685 % / 2.1693 % ||T1||/||T2|| : 6.3261 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 | 46 | | 0.634702 | | 2 3 | 2 1 | 47 | | -0.251657 | | 3 2 | 1 1 | 31 | | -0.634702 | | 3 2 | 2 1 | 32 | | 0.251657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.074165 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.043755 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.043755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031227 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.668615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668622 18.194133 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.911227014378156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8990 % Double Excitation Contribution (+/-): 0.2267 % / 0.8742 % ||T1||/||T2|| : 9.4778 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 | 46 | | 0.622667 | | 2 3 | 2 1 | 47 | | -0.270828 | | 3 2 | 1 1 | 31 | | 0.622667 | | 3 2 | 2 1 | 32 | | -0.270828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005506 | | 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004454 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005506 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010233 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.006914 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010233 | | 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004454 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006914 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004211 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004446 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006235 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005585 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.005825 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.004766 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.005340 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006303 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006539 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011545 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006832 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.005036 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006303 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011545 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006832 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.005036 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006539 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.005825 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004446 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004211 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006235 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.004766 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005585 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | 0.005340 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004786 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004973 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005082 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011163 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.016043 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004757 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008932 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008205 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008122 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006125 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008918 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004896 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014597 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009897 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012083 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006281 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004903 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006957 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005706 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004733 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004304 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004204 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007665 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.007836 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008539 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011359 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014597 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012083 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018996 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016490 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004250 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005118 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004903 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006957 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005706 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.004733 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004304 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007202 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006420 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004254 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004880 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004937 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006281 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004204 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007202 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006420 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004786 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004973 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005082 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011163 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.016043 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.004757 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008932 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008205 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008122 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006125 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008918 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004896 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009897 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007665 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.007836 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008539 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011359 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018996 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016490 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004250 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005118 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005664 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005994 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005603 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004254 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004880 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004937 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005664 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005994 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.004197 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.2079240023 Total MP2 energy: -112.5577997681 Total CC2 energy: -112.5597143856 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4917327 | 13.38073 | 107922.848 | 96.82 | | ^1A1 | 2 | 0.5786864 | 15.74686 | 127006.973 | 97.93 | | ^1A1 | 3 | 0.7074870 | 19.25170 | 155275.438 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4617118 | 12.56382 | 101334.026 | 99.25 | | ^3A1 | 2 | 0.5084474 | 13.83556 | 111591.307 | 99.50 | | ^3A1 | 3 | 0.6423609 | 17.47953 | 140981.919 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4394731 | 11.95867 | 96453.196 | 96.79 | | ^1B1 | 2 | 0.6100364 | 16.59993 | 133887.512 | 97.53 | | ^1B1 | 3 | 0.6642562 | 18.07533 | 145787.377 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3564118 | 9.69846 | 78223.343 | 99.48 | | ^3B1 | 2 | 0.5701066 | 15.51339 | 125123.931 | 99.33 | | ^3B1 | 3 | 0.6276556 | 17.07938 | 137754.490 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4394731 | 11.95867 | 96453.196 | 96.79 | | ^1B2 | 2 | 0.6100364 | 16.59993 | 133887.512 | 97.53 | | ^1B2 | 3 | 0.6642562 | 18.07533 | 145787.377 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3564118 | 9.69846 | 78223.343 | 99.48 | | ^3B2 | 2 | 0.5701066 | 15.51339 | 125123.931 | 99.33 | | ^3B2 | 3 | 0.6276556 | 17.07938 | 137754.490 | 98.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7013634 | 19.08507 | 153931.471 | 97.33 | | ^1A2 | 2 | 0.7074869 | 19.25170 | 155275.426 | 96.95 | | ^1A2 | 3 | 0.8903022 | 24.22636 | 195398.744 | 96.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6735087 | 18.32710 | 147818.072 | 99.24 | | ^3A2 | 2 | 0.7009174 | 19.07293 | 153833.587 | 99.03 | | ^3A2 | 3 | 0.8764518 | 23.84947 | 192358.936 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0679817028 2 ^1A1 -111.9810280341 3 ^1A1 -111.8522274259 1 ^3A1 -112.0980025881 2 ^3A1 -112.0512669732 3 ^3A1 -111.9173534933 1 ^1B1 -112.1202412821 2 ^1B1 -111.9496779893 3 ^1B1 -111.8954582129 1 ^3B1 -112.2033026063 2 ^3B1 -111.9896078010 3 ^3B1 -111.9320587415 1 ^1B2 -112.1202412821 2 ^1B2 -111.9496779893 3 ^1B2 -111.8954582129 1 ^3B2 -112.2033026063 2 ^3B2 -111.9896078010 3 ^3B2 -111.9320587415 1 ^1A2 -111.8583509907 2 ^1A2 -111.8522274814 3 ^1A2 -111.6694121924 1 ^3A2 -111.8862056877 2 ^3A2 -111.8587969836 3 ^3A2 -111.6832625750 Total SCF energy: -112.2079240023 Total RSTAR energy: -112.5597143856 Total CCSD energy: -112.5695452869 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4895455 | 13.32121 | 107442.825 | 95.47 | | ^1A1 | 2 | 0.5733911 | 15.60277 | 125844.808 | 96.44 | | ^1A1 | 3 | 0.6985781 | 19.00928 | 153320.180 | 95.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4606955 | 12.53616 | 101110.972 | 98.98 | | ^3A1 | 2 | 0.5078556 | 13.81945 | 111461.419 | 99.28 | | ^3A1 | 3 | 0.6371184 | 17.33687 | 139831.329 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4353295 | 11.84592 | 95543.782 | 95.12 | | ^1B1 | 2 | 0.6078118 | 16.53940 | 133399.267 | 96.24 | | ^1B1 | 3 | 0.6677068 | 18.16923 | 146544.702 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3557788 | 9.68123 | 78084.421 | 99.26 | | ^3B1 | 2 | 0.5669315 | 15.42699 | 124427.078 | 98.97 | | ^3B1 | 3 | 0.6296348 | 17.13323 | 138188.866 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4353295 | 11.84592 | 95543.782 | 95.12 | | ^1B2 | 2 | 0.6078118 | 16.53940 | 133399.267 | 96.24 | | ^1B2 | 3 | 0.6677068 | 18.16923 | 146544.702 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3557788 | 9.68123 | 78084.421 | 99.26 | | ^3B2 | 2 | 0.5669315 | 15.42699 | 124427.078 | 98.97 | | ^3B2 | 3 | 0.6296348 | 17.13323 | 138188.866 | 98.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6974620 | 18.97891 | 153075.213 | 96.55 | | ^1A2 | 2 | 0.6985783 | 19.00928 | 153320.207 | 94.15 | | ^1A2 | 3 | 0.8816040 | 23.98967 | 193489.721 | 93.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6693214 | 18.21316 | 146899.069 | 99.08 | | ^3A2 | 2 | 0.6911249 | 18.80646 | 151684.377 | 98.27 | | ^3A2 | 3 | 0.8695216 | 23.66089 | 190837.941 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0799997533 2 ^1A1 -111.9961541475 3 ^1A1 -111.8709671392 1 ^3A1 -112.1088497942 2 ^3A1 -112.0616896874 3 ^3A1 -111.9324268681 1 ^1B1 -112.1342157817 2 ^1B1 -111.9617334992 3 ^1B1 -111.9018384884 1 ^3B1 -112.2137664852 2 ^3B1 -112.0026138017 3 ^3B1 -111.9399104795 1 ^1B2 -112.1342157817 2 ^1B2 -111.9617334992 3 ^1B2 -111.9018384884 1 ^3B2 -112.2137664852 2 ^3B2 -112.0026138017 3 ^3B2 -111.9399104795 1 ^1A2 -111.8720832928 2 ^1A2 -111.8709670149 3 ^1A2 -111.6879412441 1 ^3A2 -111.9002238722 2 ^3A2 -111.8784204042 3 ^3A2 -111.7000236416 Total SCF energy: -112.2079240023 Total RSTAR energy: -112.5695452869 Total CC3 energy: -112.5798491157 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4869451 | 13.25045 | 106872.098 | 94.55 | | ^1A1 | 2 | 0.5710401 | 15.53879 | 125328.808 | 95.94 | | ^1A1 | 3 | 0.6948477 | 18.90777 | 152501.450 | 93.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4585480 | 12.47773 | 100639.647 | 98.78 | | ^3A1 | 2 | 0.5070278 | 13.79693 | 111279.733 | 99.15 | | ^3A1 | 3 | 0.6369717 | 17.33288 | 139799.121 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4333687 | 11.79256 | 95113.444 | 94.29 | | ^1B1 | 2 | 0.6058781 | 16.48678 | 132974.882 | 95.48 | | ^1B1 | 3 | 0.6663886 | 18.13336 | 146255.394 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3550250 | 9.66072 | 77918.982 | 99.14 | | ^3B1 | 2 | 0.5654000 | 15.38532 | 124090.955 | 98.78 | | ^3B1 | 3 | 0.6290780 | 17.11808 | 138066.662 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4333687 | 11.79256 | 95113.444 | 94.29 | | ^1B2 | 2 | 0.6058781 | 16.48678 | 132974.882 | 95.48 | | ^1B2 | 3 | 0.6663886 | 18.13336 | 146255.394 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3550250 | 9.66072 | 77918.982 | 99.14 | | ^3B2 | 2 | 0.5654000 | 15.38532 | 124090.955 | 98.78 | | ^3B2 | 3 | 0.6290780 | 17.11808 | 138066.662 | 98.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6948477 | 18.90777 | 152501.441 | 91.95 | | ^1A2 | 2 | 0.6955976 | 18.92817 | 152666.019 | 95.84 | | ^1A2 | 3 | 0.8753234 | 23.81876 | 192111.270 | 80.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6686221 | 18.19413 | 146745.588 | 98.90 | | ^3A2 | 2 | 0.6871586 | 18.69854 | 150813.874 | 97.56 | | ^3A2 | 3 | 0.8668970 | 23.58947 | 190261.888 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0929040047 2 ^1A1 -112.0088090452 3 ^1A1 -111.8850013758 1 ^3A1 -112.1213011398 2 ^3A1 -112.0728213400 3 ^3A1 -111.9428774453 1 ^1B1 -112.1464803759 2 ^1B1 -111.9739709684 3 ^1B1 -111.9134605000 1 ^3B1 -112.2248241062 2 ^3B1 -112.0144491190 3 ^3B1 -111.9507711127 1 ^1B2 -112.1464803759 2 ^1B2 -111.9739709684 3 ^1B2 -111.9134605000 1 ^3B2 -112.2248241062 2 ^3B2 -112.0144491190 3 ^3B2 -111.9507711127 1 ^1A2 -111.8850014197 2 ^1A2 -111.8842515466 3 ^1A2 -111.7045257569 1 ^3A2 -111.9112270144 2 ^3A2 -111.8926905401 3 ^3A2 -111.7129521624 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 19598.515 1968.601 Date and time (Linux) : Wed Oct 9 15:14:15 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 26 minutes 40 seconds Total wall time used in DALTON: 32 minutes 49 seconds Date and time (Linux) : Wed Oct 9 15:14:15 2019 Host name : nazare078.cluster